diff --git a/README.md b/README.md index 533c5b56..8c2570cd 100644 --- a/README.md +++ b/README.md @@ -23,7 +23,7 @@ is a *general* cross-platform text-based molecule builder for Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the -[**OPLSAA**(2008)](./examples/all_atom/force_field_OPLSAA), +[**OPLSAA**(2023)](./examples/all_atom/force_field_OPLSAA), [**OPLSUA**](./examples/all_atom/force_field_OPLSUA_united_atom), [**LOPLS**(2015)](./examples/all_atom/force_field_OPLSAA/hexadecane), [**AMBER**(GAFF,GAFF2)](./examples/all_atom/force_field_AMBER), diff --git a/examples/all_atom/force_field_OPLSAA/README.md b/examples/all_atom/force_field_OPLSAA/README.md new file mode 100644 index 00000000..d65bf5bf --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/README.md @@ -0,0 +1,93 @@ +This directory contains some examples of all-atom simulations using the OPLSAA force field. + +### WARNING + +There is no gaurantee that simulations prepared using moltemplate will reproduce the behavior of other MD codes. If you notice a problem with these examples, please report it. Peer-review is the only way to improve this software (or any software). (jewett.aij @ gmail.com) + + +### Duplicate dihedrals, angles, and bonds + +Sometimes OPLSAA has multiple plausible choices for the dihedral forces +between atoms in your molecules. +(This also sometimes occurs for angles and bonds.) +When this happens, a "warning_duplicate_dihedrals.txt" file will be +generated. *You can ignore these files*. But if you want to maximize +the accuracy of your simulation, you should read the warning messages +in those files and modify your .lt files accordingly. + +Several example .lt files demonstrate how to do that: +- butane/moltemplate_files/butane.lt +- benzene+benzoic_acid/moltemplate_files/benzoic_acid.lt + + +### Atomic charges + +In most of the OPLSAA examples, +the atomic charges are determined by their @atom types +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecule's +LT files will be ignored.)* +**These charges can be overridden.** + + +### Customizing atomic charges in OPLSAA molecules + +#### Background information + +LAMMPS provides two different methods to specify atomic charges: +1) **Specify charges in a DATA file** (eg "system.data"). +*(This is the most popular way to specify atomic charges. +After running moltemplate.sh, the information in the "Data Atoms" section +is copied into the "Atoms" section of the "system.data" file created by +moltemplate.sh, and later read by LAMMPS.)* +2) **Specify charges using "set" commands.** +*(This is how the OPLSAA atom charges are specified. +After running moltemplate, atom charge information in the +["oplsaa.lt" file](../../../moltemplate/force_fields/oplsaa.lt) +is copied into the "system.in.charges" file created by moltemplate.sh. +A LAMMPS input script file (eg. "run.in.nvt" or "run.in.npt") +is included with all of the OPLSAA examples. It tells LAMMPS to read +this "system.in.charges" file after reading the "system.data" file, +This overrides the atom charges from the "system.data" file.)* + + +#### How to customize atomic charge +*(without modifying "oplsaa.lt")* + +1) If you use use a 3rd-party program to calculate each atom's charge, you can +copy those charges into the "Data Atoms" section of your molecule's LT files. +To prevent LAMMPS from ignoring these charges, delete or comment-out the line +containing: **"include system.in.charges"** from your LAMMPS input script +(such as "run.in.min", "run.in.nvt", and "run.in.npt"). +2) Alternatively, if you only want to override the charges of *some* of the +atoms in your molecules (and use default "oplsaa.lt" charges for the remaining +atoms), then you can do this by adding an "In Charges" section to your LT file +and providing a list of custom charges for the \$atoms you want to modify. +This is demonstrated in the ["graphene_nh2.lt"](functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt) +file located in [this example](functionalized_nanotubes_NH2). +*(In that example, the charge of one of the carbon atoms in the "Graphene_NH2" +object was modified. If you use this strategy, do not comment out +"include system.in.charges" from your "run.in\*" script files.)* +3) The discussion so far only applies to molecules that use the OPLSAA force +field *(i.e. molecules whose definition begins with "inherits OPLSAA")*. +You can also mix molecules that use OPLSAA with other molecules +that don't. In the [waterSPCE+methane](waterSPCE+methane) example, +the SPC/E water molecules do not use OPLSAA. +Hence, their atomic charges are located in the "Data Atoms" section +of the [spce.lt](waterSPCE+methane/moltemplate_files/spce.lt) file. +*(The same is true of most of the carbon atoms in the +[carbon nanotube](functionalized_nanotubes_NH2) example.)* + + + +### Improper angles + +The style of improper interaction used by OPLS force fields depends on an angle which depends on the order of the atoms surrounding the central atom. When multiple atoms have the same type, this creates ambiguity in atom order. Since there is no guarantee that moltemplate will choose the same atom order as other molecule builders (such as VMD), this can lead to small unavoidable discrepancies in energies and forces computed by LAMMPS and NAMD. But their effect should be neglegible. +*(Please let us know if this is not the case.)* + +### Bloated lammps input scripts + +By default, LAMMPS input scripts prepared using moltemplate contain the entire contents of the OPLS force-field, even when simulating small systems with just a few atom types. + +This is harmless, but if you want to get rid of this extra information, follow the instructions in the "README_remove_irrelevant_info.sh" files. diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.md b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.md new file mode 100644 index 00000000..4b25b85a --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.md @@ -0,0 +1,65 @@ +Long alkane chain example +============== +This example is a simple simulation of a long alkane chain, in a vacuum at room temperature using the OPLSAA force field. The molecule in this example was constructed from monomeric subunits (named "CH2", and "CH3"). In this example, the polymer was initially straight. However you can use the ["genpoly_lt.py" script](../../../../doc/doc_genpoly_lt.md) to generate .lt files describing long polymers that can wrap around any curve. (An example of "genpoly_lt.py" usage can be found [here](../../../coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA).) *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* + + +#### Images + + + + +The length of the polymer can be controlled by editing the [alkane50.lt file](moltemplate_files/alkane50.lt). The simulation contitions can be controlled by editing the [run.in.nvt file](run.in.nvt). + + +### *Suggestion: Start with the "butane" example* + +If this is your first time learning how to build a polymer in moltemplate, +I suggest starting with the [butane](../butane) example instead. + + +### Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Details + +The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) and ["oplsaa.lt"](../../../../moltemplate/force_fields/oplsaa.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: + + +``` +import "loplsaa.lt" +CH2 inherits OPLSAA { ... } # (see "ch2group.lt") +CH3 inherits OPLSAA { ... } # (see "ch3group.lt") +Alkane50 inherits OPLSAA { ... } # (see "alkane50.lt") +``` + + +#### OPLSAA or LOPLSAA"? + +There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. + + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. + + +### Manual control of bond and angle interactions + +If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["alkane50.lt"](./moltemplate_files/alkane50.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) + diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh new file mode 100755 index 00000000..037f9402 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.min # minimization +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh new file mode 100755 index 00000000..f90b87af --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh @@ -0,0 +1,51 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings or log files were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + mv -f log.* ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt new file mode 100644 index 00000000..a3e3ed62 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=0_straight.jpg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=0_straight.jpg new file mode 100644 index 00000000..39633edd Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=0_straight.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=1ns_equilibrated.jpg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=1ns_equilibrated.jpg new file mode 100644 index 00000000..da2fe118 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/alkane50_t=1ns_equilibrated.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg new file mode 100644 index 00000000..39a88795 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg new file mode 100644 index 00000000..ab140a8f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/plus.svg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt new file mode 100644 index 00000000..0edfa002 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt @@ -0,0 +1,183 @@ +# This is a simple example showing how to build a long polymer +# (in this case, an alkane chain). I split the +# hexadecane molecule into individual CH2 and CH3 monomers. +# I defined it this way so that you can easily modify +# it to change the length of the alkane chain. + + +import "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + +# This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. + + +Alkane50 inherits OPLSAA { + + create_var {$mol} # optional:force all monomers to share the same molecule-ID + + # Now create an array of 48 "CH2" monomers and 2 "CH3" monomers + + ## --- Method 1: Specify the position of each monomer manually --- + monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) + monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) + monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) + monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) + monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) + monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) + monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) + monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) + monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) + monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) + monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) + monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) + monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) + monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) + monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) + monomers[15] = new CH2.rot(2700,1,0,0).move(18.7998345,0,0) + monomers[16] = new CH2.rot(2880,1,0,0).move(20.0531568,0,0) + monomers[17] = new CH2.rot(3060,1,0,0).move(21.3064791,0,0) + monomers[18] = new CH2.rot(3240,1,0,0).move(22.5598014,0,0) + monomers[19] = new CH2.rot(3420,1,0,0).move(23.8131237,0,0) + monomers[20] = new CH2.rot(3600,1,0,0).move(25.066446,0,0) + monomers[21] = new CH2.rot(3780,1,0,0).move(26.3197683,0,0) + monomers[22] = new CH2.rot(3960,1,0,0).move(27.5730906,0,0) + monomers[23] = new CH2.rot(4140,1,0,0).move(28.8264129,0,0) + monomers[24] = new CH2.rot(4320,1,0,0).move(30.0797352,0,0) + monomers[25] = new CH2.rot(4500,1,0,0).move(31.3330575,0,0) + monomers[26] = new CH2.rot(4680,1,0,0).move(32.5863798,0,0) + monomers[27] = new CH2.rot(4860,1,0,0).move(33.8397021,0,0) + monomers[28] = new CH2.rot(5040,1,0,0).move(35.0930244,0,0) + monomers[29] = new CH2.rot(5220,1,0,0).move(36.3463467,0,0) + monomers[30] = new CH2.rot(5400,1,0,0).move(37.599669,0,0) + monomers[31] = new CH2.rot(5580,1,0,0).move(38.8529913,0,0) + monomers[32] = new CH2.rot(5760,1,0,0).move(40.1063136,0,0) + monomers[33] = new CH2.rot(5940,1,0,0).move(41.3596359,0,0) + monomers[34] = new CH2.rot(6120,1,0,0).move(42.6129582,0,0) + monomers[35] = new CH2.rot(6300,1,0,0).move(43.8662805,0,0) + monomers[36] = new CH2.rot(6480,1,0,0).move(45.1196028,0,0) + monomers[37] = new CH2.rot(6660,1,0,0).move(46.3729251,0,0) + monomers[38] = new CH2.rot(6840,1,0,0).move(47.6262474,0,0) + monomers[39] = new CH2.rot(7020,1,0,0).move(48.8795697,0,0) + monomers[40] = new CH2.rot(7200,1,0,0).move(50.132892,0,0) + monomers[41] = new CH2.rot(7380,1,0,0).move(51.3862143,0,0) + monomers[42] = new CH2.rot(7560,1,0,0).move(52.6395366,0,0) + monomers[43] = new CH2.rot(7740,1,0,0).move(53.8928589,0,0) + monomers[44] = new CH2.rot(7920,1,0,0).move(55.1461812,0,0) + monomers[45] = new CH2.rot(8100,1,0,0).move(56.3995035,0,0) + monomers[46] = new CH2.rot(8280,1,0,0).move(57.6528258,0,0) + monomers[47] = new CH2.rot(8460,1,0,0).move(58.9061481,0,0) + monomers[48] = new CH2.rot(8640,1,0,0).move(60.1594704,0,0) + monomers[49] = new CH3.rot(8820,1,0,0).rot(180,0,1,0).move(61.4127927,0,0) + # (See below for a python script to generate this long list of commands.) + + ## Alternative strategies: + ## + ## --- Method 2: Create many monomers with a single "new" command --- + ## The first monomer is of type "CH3" + # monomers[0] = new CH3 + ## The monomers in the middle of the polymer (indices 1-48) are of type "CH2" + ## We can create them all with a single command. + # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) + ## Note: Each monomer is rotated 180 degrees with respect to the previous + ## monomer, and then moved 1.2533223 Angstroms down the X axis. + ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) + # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) + ## The final monomer is of type "CH3" and we want to position it at the end: + # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) + ## Note 61.4127927=(50-1)*1.2533223 + ## + ## --- Method 3: create polymer and redefine the ends: ---- + ## Create a long polymer consisting only of monomers of type "CH2" + # monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) + ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 + # delete monomers[0] + # delete monomers[49] + # monomers[0] = new CH3 + # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) + ## (Note: This approach changes the order of the atoms in the DATA file.) + + + + + # Now add a list of bonds connecting the carbon atoms together: + # (Angles, dihedrals, impropers will be automatically added later.) + + write('Data Bond List') { + $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c + $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c + $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c + $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c + $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c + $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c + $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c + $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c + $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c + $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c + $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c + $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c + $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c + $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c + $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c + $bond:b16 $atom:monomers[15]/c $atom:monomers[16]/c + $bond:b17 $atom:monomers[16]/c $atom:monomers[17]/c + $bond:b18 $atom:monomers[17]/c $atom:monomers[18]/c + $bond:b19 $atom:monomers[18]/c $atom:monomers[19]/c + $bond:b20 $atom:monomers[19]/c $atom:monomers[20]/c + $bond:b21 $atom:monomers[20]/c $atom:monomers[21]/c + $bond:b22 $atom:monomers[21]/c $atom:monomers[22]/c + $bond:b23 $atom:monomers[22]/c $atom:monomers[23]/c + $bond:b24 $atom:monomers[23]/c $atom:monomers[24]/c + $bond:b25 $atom:monomers[24]/c $atom:monomers[25]/c + $bond:b26 $atom:monomers[25]/c $atom:monomers[26]/c + $bond:b27 $atom:monomers[26]/c $atom:monomers[27]/c + $bond:b28 $atom:monomers[27]/c $atom:monomers[28]/c + $bond:b29 $atom:monomers[28]/c $atom:monomers[29]/c + $bond:b30 $atom:monomers[29]/c $atom:monomers[30]/c + $bond:b31 $atom:monomers[30]/c $atom:monomers[31]/c + $bond:b32 $atom:monomers[31]/c $atom:monomers[32]/c + $bond:b33 $atom:monomers[32]/c $atom:monomers[33]/c + $bond:b34 $atom:monomers[33]/c $atom:monomers[34]/c + $bond:b35 $atom:monomers[34]/c $atom:monomers[35]/c + $bond:b36 $atom:monomers[35]/c $atom:monomers[36]/c + $bond:b37 $atom:monomers[36]/c $atom:monomers[37]/c + $bond:b38 $atom:monomers[37]/c $atom:monomers[38]/c + $bond:b39 $atom:monomers[38]/c $atom:monomers[39]/c + $bond:b40 $atom:monomers[39]/c $atom:monomers[40]/c + $bond:b41 $atom:monomers[40]/c $atom:monomers[41]/c + $bond:b42 $atom:monomers[41]/c $atom:monomers[42]/c + $bond:b43 $atom:monomers[42]/c $atom:monomers[43]/c + $bond:b44 $atom:monomers[43]/c $atom:monomers[44]/c + $bond:b45 $atom:monomers[44]/c $atom:monomers[45]/c + $bond:b46 $atom:monomers[45]/c $atom:monomers[46]/c + $bond:b47 $atom:monomers[46]/c $atom:monomers[47]/c + $bond:b48 $atom:monomers[47]/c $atom:monomers[48]/c + $bond:b49 $atom:monomers[48]/c $atom:monomers[49]/c + } + +} # Alkane50 + + + +# ------------------------------------------------------------------------- +# Note: The following short python script was used to generate the text above: +#N=50 +#print(' monomers[0] = new CH3') +#for i in range(1,N-1): +# print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') +#i=N-1 +#print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') +## generate the list of bonds +#print(' write("Data Bond List") {') +#for i in range(0,N-1): +# print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') +#print(' }') +# ---------- (scratchwork calculations for the atomic coordinates) ---------- +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163316030377 +# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 +# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 +# ------------------------------------------------------------------------- diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt new file mode 100644 index 00000000..7576d0a8 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt @@ -0,0 +1,82 @@ +# This file contains a definition for the "CH2" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:57L","@atom:60LCH2" to + # "@atom:57" and "@atom:60" (defined in "oplsaa.lt") + + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + } + + # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH2 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH2.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt new file mode 100644 index 00000000..cb614f65 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt @@ -0,0 +1,84 @@ +# This file contains a definition for the "CH3" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:54L","@atom:60LCH3" to + # "@atom:54" and "@atom:85" (defined in "oplsaa.lt") + + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 + $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + $bond:ch3 $atom:c $atom:H3 + } + + # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH3 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH3.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt new file mode 100644 index 00000000..f62ecc09 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt @@ -0,0 +1,31 @@ +import "alkane50.lt" # Defines the "Alkane50" molecule + + +polymer = new Alkane50 + + + +# Specify the size of the world the polymer lives in: +write_once("Data Boundary") { + 0.0 72.0 xlo xhi + 0.0 72.0 ylo yhi + 0.0 72.0 zlo zhi +} + + + + + +############################################################################### +# Note: If you want to create multiple polymers, and/or mix them with other +# molecules, just add more "new" commands, for example: +# polymer1 = new Alkane50.move(0,0,10) +# polymer2 = new Alkane50.move(0,0,20) +# : +# ...or use array notation, for example: +# polymers = new Alkane50[20].move(0,0,10) +# +# Note: Multidimensional arrays can be used to fill a planar region or a volume +# polymers = new Alkane50 [4].move(0, 0, 30.0) +# [4].move(0, 30.0, 0) +# [2].move(70.0, 0, 0) diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min new file mode 100644 index 00000000..5d0bcffd --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min @@ -0,0 +1,37 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" +include "system.in.charges" + +# ------------------------------- Run Section ------------------------------- + + +# -- minimization protocol -- + +# Note: The minimization step is not necessary in this example. However +# in general, it's always a good idea to minimize the system beforehand. + +thermo 50 +dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz +minimize 1.0e-4 1.0e-6 100000 400000 + + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +write_data system_after_min.data + + diff --git a/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt new file mode 100644 index 00000000..d5b77423 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt @@ -0,0 +1,38 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must minimize the system beforehand by using "run.in.min". +# This will create the file "system_after_min.data" which this file reads. + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier simulation + +read_data "system_after_min.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" +include "system.in.charges" + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +thermo 500 +#thermo_modify flush yes + +run 1000000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README.md b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README.md new file mode 100644 index 00000000..23a467da --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README.md @@ -0,0 +1,32 @@ +Ethylene, Benzene mixture +============== +A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the ethylene molecules were initially arranged in a rectangular lattice. The benzene molecules were also arranged in a lattice, and were shifted to avoid overlap with the ethylene molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* + +#### Images + + + +The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). + + +## Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_run.sh b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_run.sh new file mode 100755 index 00000000..096c648e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_setup.sh b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_setup.sh new file mode 100755 index 00000000..195368ed --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_setup.sh @@ -0,0 +1,50 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_visualize.txt new file mode 100644 index 00000000..642c85c2 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/benzene.jpg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/benzene.jpg new file mode 100644 index 00000000..356c7842 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/benzene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_50bar_t=100000_LR.jpg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_50bar_t=100000_LR.jpg new file mode 100644 index 00000000..b9ff053f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_50bar_t=100000_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_t=0_LR.jpg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_t=0_LR.jpg new file mode 100644 index 00000000..65949a46 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene+benzene_t=0_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene.jpg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene.jpg new file mode 100644 index 00000000..ab5bbbf4 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/ethylene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/plus.svg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt new file mode 100644 index 00000000..0d09b803 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzene.lt @@ -0,0 +1,57 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. +# Note: +# Atom type @atom:145 corresponds to "Benzene C" +# Atom type @atom:146 corresponds to "Benzene H" + + + +Benzene inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write("Data Atoms") { + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write("Data Bond List") { + $bond:c12 $atom:c1 $atom:c2 + $bond:c23 $atom:c2 $atom:c3 + $bond:c34 $atom:c3 $atom:c4 + $bond:c45 $atom:c4 $atom:c5 + $bond:c56 $atom:c5 $atom:c6 + $bond:c61 $atom:c6 $atom:c1 + $bond:c1h1 $atom:c1 $atom:h1 + $bond:c2h2 $atom:c2 $atom:h2 + $bond:c3h3 $atom:c3 $atom:h3 + $bond:c4h4 $atom:c4 $atom:h4 + $bond:c5h5 $atom:c5 $atom:h5 + $bond:c6h6 $atom:c6 $atom:h6 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} # Benzene diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzoic_acid.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzoic_acid.lt new file mode 100644 index 00000000..2bdd4f25 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/benzoic_acid.lt @@ -0,0 +1,143 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. + + +# Atom type choices: +# +# For this simple molecule, most of the atom types from OPLSAA were easy to guess: +# +# See the "oplsaa.lt" file for explanation of atom types. Excerpt: +# Atom type @atom:145 corresponds to "C | Benzene C" +# Atom type @atom:146 corresponds to "H | Benzene H" +# Atom type @atom:165 corresponds to "C | Cipso in styrene" +# Atom type @atom:267 corresponds to "C | Co in CCOOH carboxylic acid" (generic) +# Atom type @atom:470 corresponds to "C | Co in benzoic acid" (use this instead) +# Atom type @atom:268 corresponds to "O | Oh in CCOOH R in RCOOH is" +# Atom type @atom:269 corresponds to "O | Oc in CCOOH neutral; use 135-140" +# Atom type @atom:270 corresponds to "H | H in CCOOH" + + +BenzoicAcid inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write("Data Atoms") { + $atom:co $mol @atom:470 0.0 1.647 -0.077 0.001 # C⋄ | Co in benzoic acid + $atom:o1 $mol @atom:269 0.0 2.221 -1.147 0.001 # O⋄ | Oc in CCOOH neutral + $atom:o2 $mol @atom:268 0.0 2.357 1.068 -0.004 # O⋄ | Oh in CCOOH R in RCOOH + $atom:ho2 $mol @atom:270 0.0 3.321 0.987 -0.007 # H⋄ | H in CCOOH + $atom:c1 $mol @atom:165 0.0 0.171 -0.030 0.000 # C⋄ | Cipso in styrene" + $atom:c2 $mol @atom:145 0.0 -0.569 -1.214 -0.000 # C⋄ | Benzene C + $atom:c3 $mol @atom:145 0.0 -1.947 -1.163 -0.001 # C⋄ | Benzene C + $atom:c4 $mol @atom:145 0.0 -2.597 0.058 -0.002 # C⋄ | Benzene C + $atom:c5 $mol @atom:145 0.0 -1.871 1.236 -0.002 # C⋄ | Benzene C + $atom:c6 $mol @atom:145 0.0 -0.492 1.199 0.006 # C⋄ | Benzene C + $atom:h2 $mol @atom:146 0.0 -0.062 -2.168 -0.000 # H⋄ | Benzene H + $atom:h3 $mol @atom:146 0.0 -2.520 -2.078 -0.001 # H⋄ | Benzene H + $atom:h4 $mol @atom:146 0.0 -3.677 0.093 -0.003 # H⋄ | Benzene H + $atom:h5 $mol @atom:146 0.0 -2.385 2.186 -0.002 # H⋄ | Benzene H + $atom:h6 $mol @atom:146 0.0 0.074 2.119 0.011 # H⋄ | Benzene H + } + + # Note1: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you. + # Note2: Here we are using the OPLSAA force-field which assigns charge according to + # atom-type. So I did not bother to specify the charges in the 4th column. + # Just leave these numbers as 0.0 for now. + + # --- Bond List --- + # BondID AtomID1 AtomID2 + + write("Data Bond List") { + $bond:c1_co $atom:c1 $atom:co + $bond:co_o1 $atom:co $atom:o1 + $bond:co_o2 $atom:co $atom:o2 + $bond:o2_ho2 $atom:o2 $atom:ho2 + $bond:c1_c2 $atom:c1 $atom:c2 + $bond:c2_c3 $atom:c2 $atom:c3 + $bond:c3_c4 $atom:c3 $atom:c4 + $bond:c4_c5 $atom:c4 $atom:c5 + $bond:c5_c6 $atom:c5 $atom:c6 + $bond:c6_c1 $atom:c6 $atom:c1 + $bond:c2_h2 $atom:c2 $atom:h2 + $bond:c3_h3 $atom:c3 $atom:h3 + $bond:c4_h4 $atom:c4 $atom:h4 + $bond:c5_h5 $atom:c5 $atom:h5 + $bond:c6_h6 $atom:c6 $atom:h6 + } + # Note1: The $bond string (eg "c3_c4") does not matter as long as it is unique. + # Note2: In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + + + + # The angles, dihedrals, and impropers will be generated automatically as well + # However, by default, moltemplate might not always choose the optimal + # parameters (types) for each dihedral. In this example, we can do better + # by overriding one of the dihedral interactions which was chosen by default. + # + # ---- OPTIONAL: Customize the dihedrals ---- + # + # The default type choice for dihedrals is: + # "@dihedral:O~_C~_OH_HO__1", which is a generic dihedral for aliphatic + # carboxylic acids. However we can improve this by selecting this version: + # "@dihedral:O~_C~_OH_HO__2", which is specific to benzoic acids. + + write("Data Dihedrals") { + $dihedral:o1_co_o2_ho2 @dihedral:O~_C~_OH_HO__2 $atom:o1 $atom:co $atom:o2 $atom:ho2 + } + + # NOTE: If you remove or comment out the write("Data Dihedrals") section above + # the simulation will still run, but with suboptimal dihedral parameters. + +} # BenzoicAcid + + + + +# HOW TO TELL IF YOU NEED A CUSTOM "Data Dihedrals" section: +# +# The "oplsaa.lt" file contains lists of many types of interactions. +# This "oplsaa.lt" file is too long to browse through all these interactions +# to see which best apply to your molecule. +# +# Instead, you can ask moltemplate to warn you if it encountered any ambiguity +# in the best dihedral type to use, by running it this way: +# +# moltemplate.sh system.lt -report-duplicates bytype __ +# +# It will generate a file named "warning_duplicate_dihedrals.txt" if it was +# unsure what the best choice was. The file will be long, since the same +# warning will be printed for every copy of each molecule with ambiguous +# dihedral. So it's better to do this on a small system.lt file with only +# one copy of each molecule type. +# +# Open up the "warning_duplicate_dihedrals.txt". It will list out the possible +# choices (such as "@dihedral:O_C_OH_HO__1", "@dihedral:O_C_OH_HO__2"). +# +# Open up the "oplsaa.lt" file and search for these interactions. +# "oplsaa.lt" usually has a comment next to each choice explaining when +# to use it (eg. "dihedral_coeff @dihedral:O_C_OH_HO__2 ... # benzoic acids"). +# Choose best the dihedral type for your molecule (eg: "@dihedral:O_C_OH_HO__2") +# +# Once you have determined the best @dihedral type to use, create a custom +# "Data Dihedrals" section similar to the one in the example above. +# Each line should have 6 entries: +# +# $dihedral:SOME_UNIQUE_NAME @dihedral:BEST_TYPE followed by the four $atoms +# +# Do this for each interaction you want to override. +# (Note: Overriden dihedrals don't appear in the warning_duplicate_dihedrals.txt +# file. So when all ambiguous dihedrals have been overriden, this file will +# go away.) +# +# +# NOTE: +# In addition to dihedrals, ambiguity can also happen for bonds, angles, +# and impropers. For example, you might also notice a file named +# "warning_duplicate_angles.txt". If so, follow the same procedure described +# above to choose the best angle type. Then create a custom "Data Angles" +# section (similar to the "Data Dihedrals" section above) with 5 columns +# on each line ($angle, @angle, and the three $atoms). diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 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@atom:1060 28.086 + @atom:1061 28.086 + @atom:1062 28.086 + @atom:1063 28.086 + @atom:1064 1.008 + @atom:1065 12.011 + @atom:1066 12.011 + @atom:1067 12.011 + @atom:1068 12.011 + @atom:1069 12.011 + @atom:1070 28.086 + @atom:1071 28.086 + @atom:1072 28.086 + @atom:1073 15.999 + @atom:1074 1.008 + @atom:1075 28.086 + @atom:1076 28.086 + @atom:1077 28.086 + @atom:1078 15.999 + @atom:1079 28.086 + @atom:1080 28.086 + @atom:1081 28.086 + @atom:1082 28.086 + @atom:1083 28.086 + @atom:1084 28.086 + @atom:1096 12.011 + @atom:1097 1.008 + @atom:1098 12.011 + @atom:1099 1.008 + @atom:1100 18.998 + @atom:1101 35.453 + @atom:1102 79.904 + @atom:1103 126.905 + @atom:1106 6.941 + @atom:1107 22.990 + @atom:1108 39.098 + @atom:1109 85.468 + @atom:1110 132.905 + @atom:1111 24.305 + @atom:1112 40.078 + @atom:1113 87.620 + @atom:1114 137.327 + @atom:1120 12.011 + @atom:1121 12.011 + @atom:1122 12.011 + @atom:1123 12.011 + @atom:1124 1.008 + @atom:1125 14.007 + @atom:1126 12.011 + @atom:1127 14.007 + @atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } + replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } + replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } + replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } + replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } + replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } + replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } + replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } + replace{ @atom:761 @atom:761_bON_aON_dON_iON } + replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } + replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } + replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } + replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } + replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } + replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } + replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } + replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } + replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } + replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } + replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } + replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } + replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } + replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } + replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } + replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } + replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } + replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } + replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } + replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } + replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } + replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } + replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } + replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } + replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } + replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } + replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } + replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } + replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } + replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } + replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } + replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } + replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } + replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } + replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } + replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } + replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } + replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } + replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } + replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } + replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } + replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } + replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } + replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } + replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } + replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } + replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } + replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } + replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } + replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } + replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } + replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } + replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } + replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } + replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } + replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } + replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } + replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } + replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } + replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } + replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } + replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } + replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } + replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } + replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } + replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } + replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } + replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } + replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } + replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } + replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } + replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } + replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } + replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } + replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } + replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } + replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } + replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } + replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } + replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } + replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } + replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } + replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } + replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } + replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } + replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } + replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } + replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } + replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } + replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } + replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } + replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } + replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } + replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } + replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } + replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } + replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } + replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } + replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } + replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } + replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } + replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } + replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } + replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } + replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } + replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } + replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } + replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } + replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } + replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } + replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } + replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } + replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } + replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } + replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } + replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } + replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } + replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } + replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } + replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } + replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } + replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } + replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } + replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } + replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } + replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } + replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } + replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } + replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } + replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } + replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } + replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } + replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } + replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } + replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } + replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } + replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } + replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } + replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } + replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } + replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } + replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } + replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } + replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } + replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } + replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } + replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } + replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } + replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_NT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_NT_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_N~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_N~_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* 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@atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + 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@atom:*_b*_aCH*_d*_i* + @angle:CD_CA_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CB_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CC_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_CD_CC @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CD_CD_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CD_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CN_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_C~_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_C~_OH @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CE_N§_CH @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CE_N§_CT @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CE_N§_H~ @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CF_CC_NA @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CF_CF_CF @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:CF_CF_F~ @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* + @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT 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@angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* + @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* + 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@atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* + @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_OA_CR 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@atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ 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@dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* 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@dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/system.lt new file mode 100644 index 00000000..28acea2c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/system.lt @@ -0,0 +1,40 @@ +import "benzene.lt" # <- defines the "Benzene" molecule type. +import "benzoic_acid.lt" # <- defines the "BenzoicAcid" molecule type. + + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 48.00 xlo xhi + 0.0 48.00 ylo yhi + 0.0 48.00 zlo zhi +} + + +# Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with +# 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. + +benzenes = new Benzene[6].move(8.0, 0, 0) + [6].move(0, 8.0, 0) + [3].move(0, 0, 16.0) + +# Create 108 "BenzoicAcid" molecules and arrange them in a 6x6x3 cubic lattice with +# 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. + +benzoic_acids = new BenzoicAcid[6].move(8.0, 0, 0) + [6].move(0, 8.0, 0) + [3].move(0, 0, 16.0) + +# Now shift the positions of all of the BenzoicAcid molecules, +# to reduce the chance that they overlap with the Benzene molecules. + +benzoic_acids[*][*][*].move(4.0, 4.0, 6.0) + + + +# Note1: You can use the new_random command to create random mixtures of different +# molecule types containing any number of molecules (and vacancies) +# arranged on a periodic lattice. +# +# Note2: You can also use PACKMOL to create mixtures of molecules, and import the +# coordinates into moltemplate using the "-xyz" or "-pdb" command-line argument. + diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.npt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.npt new file mode 100644 index 00000000..d221d984 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.npt @@ -0,0 +1,62 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + +# ------------------------------- Run Section ------------------------------- + + +# -- minimization protocol -- + +minimize 1.0e-4 1.0e-6 100000 400000 + +# -- simulation protocol -- + +timestep 1.0 + +print "---------------------------------------------------------------------------" +print "First, use Langevin dynamics to randomize the initial shape of the molecules" +print "(This is not really necessary, but it seems to speed up equilibration.)" +print "---------------------------------------------------------------------------" + +# Give each atom a random initial velocity consistent with a system at 300K. +velocity all create 300.0 12345 + +# Run a short simulation using a Langevin thermostat (for improved stability). +fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K +fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 barr +run 2000 +unfix fxlan +unfix fxnph + +print "---------------------------------------------------------------------------" +print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" +print "---------------------------------------------------------------------------" +dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz +# temperature: 300 K, pressure: 150 barr +fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 +thermo 100 +#thermo_modify flush yes + +run 100000 + +write_data system_after_npt.data diff --git a/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.nvt b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.nvt new file mode 100644 index 00000000..09b6a6b1 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.nvt @@ -0,0 +1,51 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier NPT simulation + +read_data "system_after_npt.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 2.0 +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +thermo 500 +#thermo_modify flush yes + +run 200000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/butane/README.md b/examples/all_atom/force_field_OPLSAA/butane/README.md new file mode 100644 index 00000000..d2555fea --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/README.md @@ -0,0 +1,51 @@ +Butane example +============== +This example is a simple simulation of many short alkane chains (butane) in a box near the boiling point at atmospheric pressure. The butane molecule in this example (defined in the [butane.lt](moltemplate_files/butane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). + + +#### Images + + + +The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). + + +### Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Details + +The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the OPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["oplsaa.lt"](../../../../moltemplate/force_fields/oplsaa.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: + +``` +import "oplsaa.lt" +CH2 inherits OPLSAA { ... } # (see "ch2group.lt") +CH3 inherits OPLSAA { ... } # (see "ch3group.lt") +Butane inherits OPLSAA { ... } # (see "butane.lt") +``` + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. + + +### Manual control of bond and angle interactions + +If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Butane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["butane.lt"](./moltemplate_files/butane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) + diff --git a/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/butane/README_run.sh b/examples/all_atom/force_field_OPLSAA/butane/README_run.sh new file mode 100755 index 00000000..fc53fd21 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and relaxation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh b/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh new file mode 100755 index 00000000..aa11b73a --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh @@ -0,0 +1,50 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings or log files were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt new file mode 100644 index 00000000..b39d8901 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg b/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg new file mode 100644 index 00000000..093f557d Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg b/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg new file mode 100644 index 00000000..a1bcb4ae Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg b/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg new file mode 100644 index 00000000..39a88795 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg b/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg new file mode 100644 index 00000000..ab140a8f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg b/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg new file mode 100644 index 00000000..9fa7d195 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/plus.svg b/examples/all_atom/force_field_OPLSAA/butane/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/butane/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/butane/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt new file mode 100644 index 00000000..de1a87aa --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt @@ -0,0 +1,106 @@ +import "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + + +Butane inherits OPLSAA { + + create_var {$mol} # optional:force all monomers to share the same molecule-ID + + # Create an array of 4 objects distributed along the X axis + + monomer1 = new CH3 + monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0) + monomer3 = new CH2.move(2.5066446,0,0) + monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0) + + # Now add a list of bonds connecting the carbon atoms together: + # (Angles, dihedrals, impropers will be automatically added later.) + + write('Data Bond List') { + $bond:b1 $atom:monomer1/c $atom:monomer2/c + $bond:b2 $atom:monomer2/c $atom:monomer3/c + $bond:b3 $atom:monomer3/c $atom:monomer4/c + } + + # The angles, dihedrals, and impropers will be generated automatically as well + # However, by default, moltemplate might not always choose the optimal + # parameters (types) for each dihedral. In this example, we can do better + # by overriding one of the dihedral interactions which was chosen by default. + # + # ---- OPTIONAL: Customize the dihedrals ---- + # + # The default type choice for dihedrals is: + # "@dihedral:CT_CT_CT_CT__1", which is a generic dihedral for alkane carbons + # However we can improve the simulation accuracy by selecting this version: + # "@dihedral:CT_CT_CT_CT__2" which is specific to butane (and is more stiff). + + write("Data Dihedrals") { + $dihedral:c1_c2_c3_c4 @dihedral:CT_CT_CT_CT__2 $atom:monomer1/c $atom:monomer2/c $atom:monomer3/c $atom:monomer4/c + } + + # NOTE: If you remove or comment out the write("Data Dihedrals") section above + # the simulation will still run, but with suboptimal dihedral parameters. + +} # Butane + + + + + +# HOW TO TELL IF YOU NEED A CUSTOM "Data Dihedrals" section: +# +# The "oplsaa.lt" file contains lists of many types of interactions. +# This "oplsaa.lt" file is too long to browse through all these interactions +# to see which best apply to your molecule. +# +# Instead, you can ask moltemplate to warn you if it encountered any ambiguity +# in the best dihedral type to use, by running it this way: +# +# moltemplate.sh system.lt -report-duplicates bytype __ +# +# It will generate a file named "warning_duplicate_dihedrals.txt" if it was +# unsure what the best choice was. The file will be long, since the same +# warning will be printed for every copy of each molecule with ambiguous +# dihedral. So it's better to do this on a small system.lt file with only +# one copy of each molecule type. +# +# Open up the "warning_duplicate_dihedrals.txt". It will list out the possible +# choices (such as "@dihedral:CT_CT_CT_CT__1", "@dihedral:CT_CT_CT_CT__2"). +# +# Open up the "oplsaa.lt" file and search for these interactions. +# "oplsaa.lt" usually has a comment next to each choice explaining when +# to use it (eg. "@dihedral:CT_CT_CT_CT__2 ... # butane only OPLS/2020"). +# Choose best the dihedral type for your molecule ("@dihedral:CT_CT_CT_CT__2") +# +# Once you have determined the best @dihedral type to use, create a custom +# "Data Dihedrals" section similar to the one in the example above. +# Each line should have 6 entries: +# +# $dihedral:SOME_UNIQUE_NAME @dihedral:BEST_TYPE followed by the four $atoms +# +# Do this for each interaction you want to override. +# (Note: Overriden dihedrals don't appear in the warning_duplicate_dihedrals.txt +# file. So when all ambiguous dihedrals have been overriden, this file will +# go away.) +# +# +# NOTE: +# In addition to dihedrals, ambiguity can also happen for bonds, angles, +# and impropers. For example, you might also notice a file named +# "warning_duplicate_angles.txt". If so, follow the same procedure described +# above to choose the best angle type. Then create a custom "Data Angles" +# section (similar to the "Data Dihedrals" section above) with 5 columns +# on each line ($angle, @angle, and the three $atoms). + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163316030377 +# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 +# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt new file mode 100644 index 00000000..91eb6ea7 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt @@ -0,0 +1,66 @@ +# This file contains a definition for the "CH2" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# of the moltemplate distribution. + +import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:57 0.0 0.000000 0.000000 0.000000 + $atom:h1 $mol:... @atom:60 0.0 0.000000 0.631044 0.892431 + $atom:h2 $mol:... @atom:60 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:h1 + $bond:ch2 $atom:c $atom:h2 + } + +} # CH2 + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH2.move(0,0.4431163,0) + + + + +# ---- NOTES: ---- +# +# Atom type numbers (@atom:57,60) are defined in "oplsaa.lt", +# @atom:54 "C - CT | n-CH3 C: alkane" +# @atom:57 "C - CT | CH2 C: alkanes" +# @atom:60 "H - HC | H: alkanes" +# In this example, atomic charges are generated by atom type (according to the +# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. +# The "..." in "$mol:..." tells moltemplate that this molecule may be part +# of a larger molecule, and (if so) to use the larger parent object's +# molecule id number as it's own. +# +######### (scratchwork calculations for the atomic coordinates) ######### +# +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt new file mode 100644 index 00000000..08ffb232 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt @@ -0,0 +1,68 @@ +# This file contains a definition for the "CH3" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# of the moltemplate distribution. + +import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:54 0.0 0.000000 0.000000 0.000000 + $atom:h1 $mol:... @atom:60 0.0 0.000000 0.631044 0.892431 + $atom:h2 $mol:... @atom:60 0.0 0.000000 0.631044 -0.892431 + $atom:h3 $mol:... @atom:60 0.0 -0.892431 -0.631044 0.000000 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:h1 + $bond:ch2 $atom:c $atom:h2 + $bond:ch3 $atom:c $atom:h3 + } + +} # CH3 + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH3.move(0,0.4431163,0) + + + + +# ---- NOTES: ---- +# +# Atom type numbers (@atom:54,60) are defined in "oplsaa.lt", +# @atom:54 "C - CT | n-CH3 C: alkane" +# @atom:57 "C - CT | CH2 C: alkanes" +# @atom:60 "H - HC | H: alkanes" +# In this example, atomic charges are generated by atom type (according to the +# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. +# The "..." in "$mol:..." tells moltemplate that this molecule may be part +# of a larger molecule, and (if so) to use the larger parent object's +# molecule id number as it's own. +# +######### (scratchwork calculations for the atomic coordinates) ######### +# +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E + } # (end of atom partial charges) + + + write_once("Data Masses") { + @atom:1 1.008 + @atom:2 4.003 + @atom:3 6.941 + @atom:4 9.012 + @atom:5 10.811 + @atom:6 12.011 + @atom:7 14.007 + @atom:8 15.999 + @atom:9 18.998 + @atom:10 20.179 + @atom:11 22.990 + @atom:12 24.305 + @atom:13 26.982 + @atom:14 28.086 + @atom:15 30.974 + @atom:16 32.065 + @atom:17 35.453 + @atom:18 39.948 + @atom:20 20.179 + @atom:35 79.904 + @atom:53 126.905 + @atom:54 12.011 + @atom:55 12.011 + @atom:56 12.011 + @atom:57 12.011 + @atom:58 12.011 + @atom:59 12.011 + @atom:60 1.008 + @atom:61 12.011 + @atom:62 12.011 + @atom:63 12.011 + @atom:64 12.011 + @atom:66 12.011 + @atom:67 12.011 + @atom:68 12.011 + @atom:69 12.011 + @atom:70 12.011 + @atom:71 12.011 + @atom:72 12.011 + @atom:73 12.011 + @atom:74 12.011 + @atom:75 12.011 + @atom:76 12.011 + @atom:77 12.011 + @atom:78 15.999 + @atom:79 1.008 + @atom:80 12.011 + @atom:81 12.011 + @atom:82 32.065 + @atom:83 32.065 + 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@atom:1060 28.086 + @atom:1061 28.086 + @atom:1062 28.086 + @atom:1063 28.086 + @atom:1064 1.008 + @atom:1065 12.011 + @atom:1066 12.011 + @atom:1067 12.011 + @atom:1068 12.011 + @atom:1069 12.011 + @atom:1070 28.086 + @atom:1071 28.086 + @atom:1072 28.086 + @atom:1073 15.999 + @atom:1074 1.008 + @atom:1075 28.086 + @atom:1076 28.086 + @atom:1077 28.086 + @atom:1078 15.999 + @atom:1079 28.086 + @atom:1080 28.086 + @atom:1081 28.086 + @atom:1082 28.086 + @atom:1083 28.086 + @atom:1084 28.086 + @atom:1096 12.011 + @atom:1097 1.008 + @atom:1098 12.011 + @atom:1099 1.008 + @atom:1100 18.998 + @atom:1101 35.453 + @atom:1102 79.904 + @atom:1103 126.905 + @atom:1106 6.941 + @atom:1107 22.990 + @atom:1108 39.098 + @atom:1109 85.468 + @atom:1110 132.905 + @atom:1111 24.305 + @atom:1112 40.078 + @atom:1113 87.620 + @atom:1114 137.327 + @atom:1120 12.011 + @atom:1121 12.011 + @atom:1122 12.011 + @atom:1123 12.011 + @atom:1124 1.008 + @atom:1125 14.007 + @atom:1126 12.011 + @atom:1127 14.007 + @atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } + replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } + replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } + replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } + replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } + replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } + replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } + replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } + replace{ @atom:761 @atom:761_bON_aON_dON_iON } + replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } + replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } + replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } + replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } + replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } + replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } + replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } + replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } + replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } + replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } + replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } + replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } + replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } + replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } + replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } + replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } + replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } + replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } + replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } + replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } + replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } + replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } + replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } + replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } + replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } + replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } + replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } + replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } + replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } + replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } + replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } + replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } + replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } + replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } + replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } + replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } + replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } + replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } + replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } + replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } + replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } + replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } + replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } + replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } + replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } + replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } + replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } + replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } + replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } + replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } + replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } + replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } + replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } + replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } + replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } + replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } + replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } + replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } + replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } + replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } + replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } + replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } + replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } + replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } + replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } + replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } + replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } + replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } + replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } + replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } + replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } + replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } + replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } + replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } + replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } + replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } + replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } + replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } + replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } + replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } + replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } + replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } + replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } + replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } + replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } + replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } + replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } + replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } + replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } + replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } + replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } + replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } + replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } + replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } + replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } + replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } + replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } + replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } + replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } + replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } + replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } + replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } + replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } + replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } + replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } + replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } + replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } + replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } + replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } + replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } + replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } + replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } + replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } + replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } + replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } + replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } + replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } + replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } + replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } + replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } + replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } + replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } + replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } + replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } + replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } + replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } + replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } + replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } + replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } + replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } + replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } + replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } + replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } + replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } + replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } + replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } + replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } + replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } + replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } + replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } + replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } + replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } + replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } + replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } + replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } + replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } + replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } + replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } + replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_NT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_NT_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_N~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_N~_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* 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@atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + 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@atom:*_b*_aCH*_d*_i* + @angle:CD_CA_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CB_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CC_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_CD_CC @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CD_CD_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CD_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CN_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_C~_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_C~_OH @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CE_N§_CH @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CE_N§_CT @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CE_N§_H~ @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CF_CC_NA @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CF_CF_CF @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:CF_CF_F~ @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* + @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT 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@angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* + @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* + 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@atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* + @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_OA_CR 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@atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ 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@dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* 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@dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt new file mode 100644 index 00000000..b1c84dd8 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt @@ -0,0 +1,26 @@ + +import "butane.lt" # <- defines the "Butane" molecule type. + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 62.4 xlo xhi + 0.0 62.4 ylo yhi + 0.0 62.4 zlo zhi +} + + + +# Generate an array of 864 = 12 x 12 x 6 Butane molecules +# which (more or less) uniformly fills the simulation box: + +molecules = new Butane [12].move(0, 0, 5.2) + [12].move(0, 5.2, 0) + [6].move(10.4, 0, 0) + + + + +# NOTE: The spacing between molecules is large. There should be extra room to +# move during the initial stages of equilibration. However, you will have to +# run the simulation at NPT conditions later to compress the system to a +# more realistic density. diff --git a/examples/all_atom/force_field_OPLSAA/butane/run.in.npt b/examples/all_atom/force_field_OPLSAA/butane/run.in.npt new file mode 100644 index 00000000..530da39f --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/run.in.npt @@ -0,0 +1,107 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + +read_data system.data + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, +# reorient, compress). The system (as defined in the "system.data" file) +# is already expanded. That means there are 3 steps left: + +dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz +thermo_style custom step temp pe etotal epair ebond eangle edihed press vol +thermo 50 +thermo_modify norm yes + +# -- Equilibration: part 1: initial minimization -- + +# Note: In general, it's always a good idea to minimize the system at first. + +minimize 1.0e-5 1.0e-7 100000 400000 +undump dumpeq1 + +write_data system_after_eq1_min.data + +# -- Equilibration part 2: reorienting the molecules (NVT) -- + +timestep 1.0 +dump dumpeq2 all custom 500 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz + +# Give each atom a random initial velocity consistent with a system at 900.0K. +velocity all create 900.0 12345 + + +# Run the system at high temperature (at constant volume) to reorient the +# the molecules (which would otherwise be pointing in the same direction). + +# To speed it up, I randomize the atomic positions for a few thousand steps +# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). +# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) + + +fix fxlan all langevin 900.0 900.0 120 48279 +fix fxnve all nve + +run 4000 + +unfix fxlan +unfix fxnve +# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). +fix fxnvt all nvt temp 900.0 900.0 100.0 + +run 10000 +undump dumpeq2 + + +write_data system_after_eq2_reorient.data + +unfix fxnvt + + +# -- equilibration part 3: Equilibrating the density (NPT) -- + +# Originally, the simulation box (in "system.data" and "system.lt") was +# unrealistically large. The spacing between the molecules was large also. +# I did this to enable the molecules to move freely and reorient themselves. +# After doing that, we should run the simulation under NPT conditions to +# allow the simulation box to contract to it's natural size. +# To help it collapse, we begin the simulation at a relatively high pressure +# Later on, we will slowly decrease it to 1 bar. + +# First cool the system. (Do this at high pressure to avoid bubble formation.) + +dump dumpeq3 all custom 500 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz +fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 + +timestep 1.0 +run 20000 + +# At the very end of the previous simulation, the temperature dropped below +# the boiling point. Run the simulation for longer at these conditions to +# give it a chance for the vapor -> liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 + +timestep 1.0 +run 100000 + +write_data system_after_eq3_npt.data + diff --git a/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt new file mode 100644 index 00000000..c14b4b95 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt @@ -0,0 +1,48 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system_after_eq3_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + +# Give each atom a random initial velocity consistent with a system at 260.0K. +velocity all create 260.0 12345 + + +timestep 1.0 +dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.md b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.md new file mode 100644 index 00000000..23a467da --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.md @@ -0,0 +1,32 @@ +Ethylene, Benzene mixture +============== +A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the ethylene molecules were initially arranged in a rectangular lattice. The benzene molecules were also arranged in a lattice, and were shifted to avoid overlap with the ethylene molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* + +#### Images + + + +The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). + + +## Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh new file mode 100755 index 00000000..096c648e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh new file mode 100755 index 00000000..195368ed --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh @@ -0,0 +1,50 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt new file mode 100644 index 00000000..642c85c2 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg new file mode 100644 index 00000000..356c7842 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg new file mode 100644 index 00000000..b9ff053f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg new file mode 100644 index 00000000..65949a46 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg new file mode 100644 index 00000000..ab5bbbf4 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/plus.svg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt new file mode 100644 index 00000000..0d09b803 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt @@ -0,0 +1,57 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. +# Note: +# Atom type @atom:145 corresponds to "Benzene C" +# Atom type @atom:146 corresponds to "Benzene H" + + + +Benzene inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write("Data Atoms") { + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write("Data Bond List") { + $bond:c12 $atom:c1 $atom:c2 + $bond:c23 $atom:c2 $atom:c3 + $bond:c34 $atom:c3 $atom:c4 + $bond:c45 $atom:c4 $atom:c5 + $bond:c56 $atom:c5 $atom:c6 + $bond:c61 $atom:c6 $atom:c1 + $bond:c1h1 $atom:c1 $atom:h1 + $bond:c2h2 $atom:c2 $atom:h2 + $bond:c3h3 $atom:c3 $atom:h3 + $bond:c4h4 $atom:c4 $atom:h4 + $bond:c5h5 $atom:c5 $atom:h5 + $bond:c6h6 $atom:c6 $atom:h6 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} # Benzene diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt new file mode 100644 index 00000000..db9ba12d --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt @@ -0,0 +1,45 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. +# Note: +# Atom type 143 corresponds to "alkene C (H2-C=)" +# Atom type 144 corresponds to "alkene H (H-C=)" + + + +Ethylene inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write('Data Atoms') { + $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" + $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" + $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write('Data Bond List') { + $bond:c12 $atom:c1 $atom:c2 + $bond:c1h1 $atom:c1 $atom:h11 + $bond:c1h2 $atom:c1 $atom:h12 + $bond:c2h1 $atom:c2 $atom:h21 + $bond:c2h2 $atom:c2 $atom:h22 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} # Ethylene + diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E + } # (end of atom partial charges) + + + write_once("Data Masses") { + @atom:1 1.008 + @atom:2 4.003 + @atom:3 6.941 + @atom:4 9.012 + @atom:5 10.811 + @atom:6 12.011 + @atom:7 14.007 + @atom:8 15.999 + @atom:9 18.998 + @atom:10 20.179 + @atom:11 22.990 + @atom:12 24.305 + @atom:13 26.982 + @atom:14 28.086 + @atom:15 30.974 + @atom:16 32.065 + @atom:17 35.453 + @atom:18 39.948 + @atom:20 20.179 + @atom:35 79.904 + @atom:53 126.905 + @atom:54 12.011 + @atom:55 12.011 + @atom:56 12.011 + @atom:57 12.011 + @atom:58 12.011 + @atom:59 12.011 + @atom:60 1.008 + @atom:61 12.011 + @atom:62 12.011 + @atom:63 12.011 + @atom:64 12.011 + @atom:66 12.011 + @atom:67 12.011 + @atom:68 12.011 + @atom:69 12.011 + @atom:70 12.011 + @atom:71 12.011 + @atom:72 12.011 + @atom:73 12.011 + @atom:74 12.011 + @atom:75 12.011 + @atom:76 12.011 + @atom:77 12.011 + @atom:78 15.999 + @atom:79 1.008 + @atom:80 12.011 + @atom:81 12.011 + @atom:82 32.065 + @atom:83 32.065 + 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@atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } + replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } + replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } + replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } + replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } + replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } + replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } + replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } + replace{ @atom:761 @atom:761_bON_aON_dON_iON } + replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } + replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } + replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } + replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } + replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } + replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } + replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } + replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } + replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } + replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } + replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } + replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } + replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } + replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } + replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } + replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } + replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } + replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } + replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } + replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } + replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } + replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } + replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } + replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } + replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } + replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } + replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } + replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } + replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } + replace{ @atom:791 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@atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } + replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } + replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } + replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } + replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } + replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } + replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } + replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } + replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } + replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } + replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } + replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } + replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } + replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } + replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } + replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } + replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } + replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } + replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } + replace{ @atom:954 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@atom:974_bCT_aCT_dCT_iCT } + replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } + replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } + replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } + replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } + replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } + replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } + replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } + replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } + replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } + replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } + replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } + replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } + replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } + replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } + replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } + replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } + replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } + replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } + replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } + replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } + replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } + replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } + replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } + replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } + replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } + replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } + replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } + replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } + replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } + replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } + replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } + replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } + replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } + replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } + replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } + replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } + replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } + replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } + replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } + replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } + replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } + replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } + replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } + replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } + replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } + replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } + replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } + replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } + replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } + replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } + replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } + replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } + replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } + replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } + replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } + replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } + replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } + replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } + replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } + replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_NT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_NT_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_N~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_N~_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_N~_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_OH_HO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C2_OS_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_OS_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_OS_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_OS_HO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C2_OS_P~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:C2_SH_HS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_C8_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_CH_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_CH_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C3_CH_NT 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@atom:*_b*_aCM*_d*_i* + @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CA_CA_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_CA_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CA_CA_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CA_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_CA_CY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CA_CA_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CA_CA_Cl @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CA_CA_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:CA_CA_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_CA_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CA_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CA_CA_I~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CA_CA_N2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CA_CA_N3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CA_CA_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CA_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CA_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_CA_NO @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CA_CA_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CA_CA_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CA_CA_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_CA_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_CA_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_N3_H3 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@angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* + @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH 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@atom:*_b*_aBr*_d*_i* + @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* 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@atom:*_b*_aC^*_d*_i* + @angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM 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@atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + 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@atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* + @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + 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@angle:NB_CR_OA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:NB_CR_OS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NB_CR_SA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_CR_SY @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:NB_CR_S~__1 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CR_S~__2 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CR_S~__3 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CU_CS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NB_CU_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_CU_CZ @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:NB_CU_HA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NB_CV_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_CW_CS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NB_CW_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_NA_CA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NB_NA_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_NA_CW__1 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_NA_CW__2 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_NA_H~ @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NB_NB_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_NB_NA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NB_NB_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_NB_OA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:NB_NB_SA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_NX_CW @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_OA_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_OS_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OS_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_SA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_S~_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NC_C!_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N€_CT_OS_CT @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N€_CW_CW_HA @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:O€_CB_CS_NC @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:O€_CT_CA_CA @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_C£_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_C£_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_C£_CB @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CT_CT_C£_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_C£_CB @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CY_CY_N^_€€ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CS_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CW_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CS_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CW_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NA_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NB_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CU_CW_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CW_CU_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CR_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CW_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CQ_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CT_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CR_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CV_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_NA_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:N~_CY_CY_€€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:C~_CT_CT_C£ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:HC_CT_CT_C£ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:N~_CT_CT_C£ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:C!_C!_CB_O€ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C2_C2_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C2_CH_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C3_C2_C2_O€ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C=_CM_CT_O€ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_C!_CM_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CT_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt new file mode 100644 index 00000000..0ce56580 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt @@ -0,0 +1,38 @@ +import "ethylene.lt" # <- defines the "Ethylene" molecule type. +import "benzene.lt" # <- defines the "Benzene" molecule type. + + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 48.00 xlo xhi + 0.0 48.00 ylo yhi + 0.0 48.00 zlo zhi +} + +# Create 216 "Ethylene" molecules and arrange them in a 6x6x6 cubic lattice +# with 8.0 Angstrom spacing. + +ethylenes = new Ethylene[6].move(8.0, 0, 0) + [6].move(0, 8.0, 0) + [6].move(0, 0, 8.0) + +# Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with +# 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. + +benzenes = new Benzene[6].move(8.0, 0, 0) + [6].move(0, 8.0, 0) + [3].move(0, 0, 16.0) + +# Now shift the positions of all of the benzene molecules, +# to reduce the chance that they overlap with the ethylene molecules. + +benzenes[*][*][*].move(4.0, 4.0, 4.0) + + +# Note1: You can use the new_random command to create random mixtures of different +# molecule types containing any number of molecules (and vacancies) +# arranged on a periodic lattice. +# +# Note2: You can also use PACKMOL to create mixtures of molecules, and import the +# coordinates into moltemplate using the "-xyz" or "-pdb" command-line argument. + diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt new file mode 100644 index 00000000..d221d984 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt @@ -0,0 +1,62 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + +# ------------------------------- Run Section ------------------------------- + + +# -- minimization protocol -- + +minimize 1.0e-4 1.0e-6 100000 400000 + +# -- simulation protocol -- + +timestep 1.0 + +print "---------------------------------------------------------------------------" +print "First, use Langevin dynamics to randomize the initial shape of the molecules" +print "(This is not really necessary, but it seems to speed up equilibration.)" +print "---------------------------------------------------------------------------" + +# Give each atom a random initial velocity consistent with a system at 300K. +velocity all create 300.0 12345 + +# Run a short simulation using a Langevin thermostat (for improved stability). +fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K +fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 barr +run 2000 +unfix fxlan +unfix fxnph + +print "---------------------------------------------------------------------------" +print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" +print "---------------------------------------------------------------------------" +dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz +# temperature: 300 K, pressure: 150 barr +fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 +thermo 100 +#thermo_modify flush yes + +run 100000 + +write_data system_after_npt.data diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt new file mode 100644 index 00000000..09b6a6b1 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt @@ -0,0 +1,51 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier NPT simulation + +read_data "system_after_npt.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 2.0 +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +thermo 500 +#thermo_modify flush yes + +run 200000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.md b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.md new file mode 100644 index 00000000..943f8167 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.md @@ -0,0 +1,32 @@ +Ethylene, Benzene mixture using PACKMOL +============== +This example also shows how to use moltemplate in together with PACKMOL to create mixture of two small organic molecules using the *OPLSAA* force field. [PACKMOL](http://m3g.iqm.unicamp.br/packmol/home.shtml) was used to generate the initial coordinates of the system. PACKMOL is a useful program for generating atomic coordinates. In this example, moltemplate.sh is only used to create the topology, force-field and charges, and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). Moltemplate can also be used for generating atomic coordinates, especially for mixing many small molecules together. However I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. In some other scenarios, such as protein solvation, PACKMOL does a much better job than moltemplate. + + +#### Images + + +The simulation size and number of ethylene and benzene is specified in the [mix_ethylene+benzene.inp](./packmol_files/mix_ethylene+benzene.inp) and [system.lt](./moltemplate_files/system.lt) files. (The numbers in these files must agree.) The simulation contitions can be controlled by editing the [run.in.npt](run.in.npt) file. + +## Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh new file mode 100755 index 00000000..096c648e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh new file mode 100755 index 00000000..421ceeb9 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh @@ -0,0 +1,60 @@ + +# Create the coordinates of the atoms using PACKMOL +cd packmol_files + + packmol < mix_ethylene+benzene.inp + mv -f system.xyz ../moltemplate_files/ + +cd .. + + + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt new file mode 100644 index 00000000..d8d5b11b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} + pbc box -shiftcenterrel {0.0 0.0 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg new file mode 100644 index 00000000..356c7842 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg new file mode 100644 index 00000000..00c82d3d Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg new file mode 100644 index 00000000..ab5bbbf4 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/plus.svg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt new file mode 100644 index 00000000..0d09b803 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt @@ -0,0 +1,57 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. +# Note: +# Atom type @atom:145 corresponds to "Benzene C" +# Atom type @atom:146 corresponds to "Benzene H" + + + +Benzene inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write("Data Atoms") { + $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 # @atom:145 <--> Benzene C + $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 # @atom:145 <--> Benzene C + $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 # @atom:145 <--> Benzene C + $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 # @atom:145 <--> Benzene C + $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 # @atom:145 <--> Benzene C + $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 # @atom:145 <--> Benzene C + $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 # @atom:146 <--> Benzene H + $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 # @atom:146 <--> Benzene H + $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 # @atom:146 <--> Benzene H + $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 # @atom:146 <--> Benzene H + $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 # @atom:146 <--> Benzene H + $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 # @atom:146 <--> Benzene H + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write("Data Bond List") { + $bond:c12 $atom:c1 $atom:c2 + $bond:c23 $atom:c2 $atom:c3 + $bond:c34 $atom:c3 $atom:c4 + $bond:c45 $atom:c4 $atom:c5 + $bond:c56 $atom:c5 $atom:c6 + $bond:c61 $atom:c6 $atom:c1 + $bond:c1h1 $atom:c1 $atom:h1 + $bond:c2h2 $atom:c2 $atom:h2 + $bond:c3h3 $atom:c3 $atom:h3 + $bond:c4h4 $atom:c4 $atom:h4 + $bond:c5h5 $atom:c5 $atom:h5 + $bond:c6h6 $atom:c6 $atom:h6 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} # Benzene diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt new file mode 100644 index 00000000..db9ba12d --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt @@ -0,0 +1,45 @@ +import "oplsaa.lt" + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system. +# Note: +# Atom type 143 corresponds to "alkene C (H2-C=)" +# Atom type 144 corresponds to "alkene H (H-C=)" + + + +Ethylene inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write('Data Atoms') { + $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" + $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 #143->"alkene C (H2-C=)" + $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 #144->"alkene H (H-C=)" + $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 #144->"alkene H (H-C=)" + } + + # Note: You don't have to specify the charge in this example because we are + # using the OPLSAA force-field which assigns charge according to + # atom-type. Just leave these numbers as 0.00 for now. + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID AtomID1 AtomID2 + + write('Data Bond List') { + $bond:c12 $atom:c1 $atom:c2 + $bond:c1h1 $atom:c1 $atom:h11 + $bond:c1h2 $atom:c1 $atom:h12 + $bond:c2h1 $atom:c2 $atom:h21 + $bond:c2h2 $atom:c2 $atom:h22 + } + + # In the "Data Bond List" section we don't have to specify the bond type. + # The bond-type will be determined by the atom type (according to "oplsaa.lt") + +} # Ethylene + diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt new file mode 100644 index 00000000..82e73d0b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt @@ -0,0 +1,24 @@ +import "ethylene.lt" # <- defines the "Ethylene" molecule type. +import "benzene.lt" # <- defines the "Benzene" molecule type. + + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 48.00 xlo xhi + 0.0 48.00 ylo yhi + 0.0 48.00 zlo zhi +} + +# NOTE: The order that you instantiate the molecules should match the order that +# they appear in the XYZ file which PACKMOL creates, which should match +# the order they are created in the PACKMOL .INP file. +# (In bot cases, 216 "Ethylenes" are created before the 108 "Benzenes".) + +# Create 216 "Ethylene" molecules + +ethylenes = new Ethylene [216] + +# Create 108 "Benzene" molecules + +benzenes = new Benzene[108] + diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt new file mode 100644 index 00000000..f0e39ec9 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt @@ -0,0 +1,5 @@ +You can use packmol to create a file containing the atomic coordinates +for a system of ethylene mixed with benzene using this command: + +packmol < mix_ethylene+benzene.inp + diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz new file mode 100644 index 00000000..76af4851 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz @@ -0,0 +1,14 @@ +12 + Benzene +C1 -0.739 1.189 -0.00733 +C2 0.614 1.208 0.35167 +C3 1.353 0.019 0.35867 +C4 0.739 -1.189 0.00667 +C5 -0.614 -1.208 -0.35133 +C6 -1.353 -0.019 -0.35833 +H11 -1.309 2.106 -0.01233 +H21 1.088 2.14 0.62267 +H31 2.397 0.034 0.63467 +H41 1.309 -2.106 0.01267 +H51 -1.088 -2.14 -0.62233 +H61 -2.397 -0.034 -0.63533 diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz new file mode 100644 index 00000000..35326fe8 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz @@ -0,0 +1,8 @@ +6 + Ethylene +C1 -0.6695 0.000000 0.000000 +C2 0.6695 0.000000 0.000000 +H11 -1.234217 -0.854458 0.000000 +H12 -1.234217 0.854458 0.000000 +H21 1.234217 -0.854458 0.000000 +H22 1.234217 0.854458 0.000000 diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp new file mode 100644 index 00000000..e19824dc --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp @@ -0,0 +1,30 @@ +# +# A mixture of ethylene and benzene +# + +# All the atoms from diferent molecules will be separated at least 2.0 +# Anstroms at the solution. + +tolerance 2.0 + +# The file type of input and output files is XYZ + +filetype xyz + +# The name of the output file + +output system.xyz + +# 216 ethylene molecules and 108 benzene molecules in a box defined by the +# minimum coordinates x, y and z = 0.0 0.0 0.0, and maximum coordinates +# 48.0, 48.0, 48.0. That is, they will be put in a cube of size 48. + +structure ethylene.xyz + number 216 + inside box 0.0 0.0 0.0 48.0 48.0 48.0 +end structure + +structure benzene.xyz + number 108 + inside box 0.0 0.0 0.0 48.0 48.0 48.0 +end structure diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt new file mode 100644 index 00000000..3a2d12dd --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt @@ -0,0 +1,47 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + +# ------------------------------- Run Section ------------------------------- + + +# -- minimization protocol -- + +minimize 1.0e-4 1.0e-6 100000 400000 + +# -- simulation protocol -- + +timestep 1.0 + +print "----------------------------------------------------------------" +print "--- Run a simulation using a Nose-Hoover Thermostat/Barostat ---" +print "----------------------------------------------------------------" +dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz +# temperature: 300 K, pressure: 150 barr +fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 +thermo 100 +#thermo_modify flush yes + +run 200000 + +write_data system_after_npt.data diff --git a/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt new file mode 100644 index 00000000..2f3b81c1 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt @@ -0,0 +1,51 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier NPT simulation + +read_data "system_after_npt.data" + +# OPLSAA atom charges are stored in a separate file. +# Load that file now: + +include "system.in.charges" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +thermo 500 +#thermo_modify flush yes + +run 200000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README.md b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README.md new file mode 100644 index 00000000..9ef6bade --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README.md @@ -0,0 +1,98 @@ +Functionalized Nanotubes +============================= + +### Images + + + + +### Details + +This example demonstrates a way to build carbon nanotubes with chemical groups attached to the surface at random locations using moltemplate. In I used the "new" command with [][] brackets to create a 2-D array of graphene unit cells (blue diamonds) which were wrapped around the surface of a cylinder. + +A small fraction of unit cells (selected randomly) have a amine group (NH2) attached to one of the carbon atoms (shown above). This example uses the "new random" command to select randomly from the two different versions of the graphene unit cell (with and without the attached amine group) when filling the 2-D array, as shown in the pictures above. +*(The "new" and "new random" commands are explained in the moltemplate manual +[link1](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.4.2), +[link2](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.4), and +[link3](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.8), +[link4](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1).)* + + +#### Hexagonal vs Rectangular + +Note: The "graphene.lt" file used here generates *hexagonal* crystals. +If you prefer to create rectangular crystals, a rectangular version +of that file is available +[here](https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt). +(Instructions are included in the comments in that file.) + + +#### There are no carbon-carbon bonds + +In the nanotubes, I did not try to connect the carbon atoms together with bonds. It is possible to build nanotubes with carbon bonds, but this example does not need them. Instead, the carbon atoms in the nanotubes are rigid (as well as the nitrogen atoms which are directly bonded to them). However the nanotubes are allowed to move, as are the remaining atoms in the amine groups (the two hydrogen atoms). + + +#### Force field parameters + +The Lennard-Jones parameters for the carbon atoms were taken from this [paper](https://doi.org/10.1016/S0009-2614(01)01127-7). + +The 3 atoms in the amine groups use the OPLSAA force field. The charge of the carbon they are bonded (colored in orange in the pictures above) is modified so that the local structure (4 atoms) is neutral. In this simulation, these amine groups were assumed to have no other effect on either the shape or the charge of the nearby carbon atoms in the nanotube. + + +#### Customizing atomic charges + +LAMMPS provides two different methods to specify atomic charges: +1) Specify charges in a DATA file (eg "system.data") +2) Specify them using "set" commands + +This is a complicated example because *both* methods were used. +This is because some of the atoms use the OPLSAA force field, and others do not. + +1) Since most of the carbon atoms in the nanotube do *not* use the OPLSAA +force field, their charges are specified in the ordinary way +(ie. in the "Data Atoms" section of the +["graphene.lt"](moltemplate_files/graphene.lt) and +["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) files. +*After running moltemplate.sh, the information in the "Data Atoms" section +ends up in the "Atoms" section of the "system.in.data" file created by +moltemplate.sh and read by LAMMPS.*) +2) However NH2 amine group atoms, as well as the \$atom:c1 carbon atoms +in the "Graphene_NH2" object *use the OPLSAA force field*. +Moltemplate's version of the OPLSAA force field assigns atomic charge +according to @atom type, using a lookup table at the beginning of the +["oplsaa.lt"](../../../../moltemplate/force_fields/oplsaa.lt) file. +*(After running moltemplate, this information gets copied into the +"system.in.charges" file created by moltemplate.sh, and read by LAMMPS.)* +So, for these OPLSAA atom types, we never bother to specify their charges in +the "Data Atoms" section. *(The information in the "system.in.charges" +file overrides it, since LAMMPS reads it after reading the "system.data" file. +See the ["run.in.nvt"](run.in.nvt) file for details.)* +3) The \$atom:c1 carbon in the "Graphene_NH2" object +(defined in ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt)) +uses the OPLSAA force field. However it was necessary to customize the +charge of this one atom without changing its type. +Because this atom type belongs to the OPLSAA force field, +in order to modify its charge, we must modify the same file that will +contain the final list of charges for all the OPLSAA atoms: +the "system.in.charges" file. To do that, we append a +["set" command](https://lammps.sandia.gov/doc/set.html) +to the "In Charges" section at the end of the +["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) file. +That "set" command modifies the charge of this individual \$atom:c1 atom. +(Note that any text written to a file named "In XXX" will end up appended +to the end of a file named "system.in.XXX". In this case, XXX="charges".) + + +### Requirements + +To run this you must have a version of LAMMPS which has been compiled with support for the optional MOLECULE and RIGID packages. If you encounter errors when running LAMMPS then see [this page](https://lammps.sandia.gov/doc/Build_package.html) for instructions to compile LAMMPS with these packages enabled. + + +### Notes: + +#### Other modeling tools: +If you need explicit bonds between carbon atoms, then you must add them yourself or use a different tool. Currently (as of 2020-11-30), moltemplate does not generate bonds automatically, although this may change in the future. The "Nanotube Builder" and "topotools" plugins for for VMD can generate a nanotube with bonds in LAMMPS data format. You can then convert this data file to .LT format using the ltemplify.py utility and then import it into another .LT file and play with it later. (In the "cnad-cnt" example, the carbon nanotube was built using "Nanotube Builder" and topotools, and processed with ltemplify.py) + +#### Armchair and chiral nanotubes + +This is an example of a ["zigzag" nanotube](https://en.wikipedia.org/wiki/Carbon_nanotube#The_zigzag_and_armchair_configurations). Zigzag nanotubes are easier to build in moltemplate because in a "zigzag" nanotube, the exposed edges at the ends of the nanotube happen to be aligned with the unit cell axes. If you need to build "armchair" nanotubes or "chiral" *(m,n)* nanotubes, then the ends of the nanotube created using the "new [][]" command will be jagged. To fix this, you can use moltemplate's "delete" command to remove atoms from the spiky ends of the nanotube. The "delete" command (and the "new random" command) is discussed in the moltemplate manual. \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_run.sh b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_run.sh new file mode 100755 index 00000000..ecac4c63 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# -- Prerequisites: -- +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.nvt # minimization and simulation at constant volume + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_setup.sh b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_setup.sh new file mode 100755 index 00000000..195368ed --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_setup.sh @@ -0,0 +1,50 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_visualize.txt new file mode 100644 index 00000000..65b38292 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_visualize.txt @@ -0,0 +1,84 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box -width 0.5 + + ----- Optional ---- + To shift the box by a fraction in the x direction (for example) + do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5 } + pbc box -shiftcenterrel {-0.5 -0.5 -0.5 } -width 0.5 + + # Alternately if you have a solute whose atoms are all of type 1, + # then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/graphene_NH2_unit_cell.jpg b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/graphene_NH2_unit_cell.jpg new file mode 100644 index 00000000..ac473dd1 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/graphene_NH2_unit_cell.jpg differ diff --git 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a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/plus.svg b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene.lt new file mode 100644 index 00000000..1837176f --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene.lt @@ -0,0 +1,74 @@ +##################################################################### +# NOTE: This is a hexagonal unit cell. The crystals you make from it +# will be hexagonal. Some users prefer to work with rectangular crystals. +# There is a rectangular version of the graphene unit cell containing 4 atoms: +# https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt +# If you prefer to work with rectangular graphene, download that file and use +# import "graphene_rectangular.lt" in place of this file. (The unit cell +# size and geometry is included in comments at the bottom of that file.) +##################################################################### + + + +# The minimal unit cell for graphine contains only 2 atoms: +# (which I arbitrarily named "c1" and "c2") + +Graphene { + + # atomID molID atomType charge x y z + write("Data Atoms") { + $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 + $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 + } + + # Now define the "C" atom type + write_once("Data Masses") { + @atom:C 12.0 + } + write_once("In Settings") { + # i j epsilon sigma + pair_coeff @atom:C @atom:C 0.068443 3.407 + + # The Lennard-Jones parameters above were chosen to realistically model + # the interaction between graphene and water + # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, + # Chem Phys Lett, 348:187 (2001) + # NOTE: If you want to simulate movement of the carbon atoms, then you must + # choose a more appropriate force field for the carbon atoms, such as + # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. + # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, + # demonstrates how to use the AIREBO potential in LAMMPS.) + + # Define a group consisting of only carbon atoms in graphene molecules + group gGraphene type @atom:C + } + + # Optional: This is probably unnecessary (since these are usually the default) + # Make sure we are using an atom_style compatible with the "Data Atoms" format + write_once("In Init") { + units real # https://lammps.sandia.gov/doc/units.html + atom_style full # https://lammps.sandia.gov/doc/atom_style.html + } +} # Graphene + + + + +# This is a 2-dimensional hexagonal unit cell. The unit vectors are: +# +# (2.4595121467478, 0, 0) +# (1.2297560733739, 2.13, 0) +# +# You can create a sheet of single-layer graphene this way: +# +# small_crystal = new Graphene [3].move(2.45951214, 0, 0) +# [3].move(1.229756, 2.13, 0) +# +# For thicker sheets, follow the instructions in the "graphite.lt" file. +# +# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. +# To increase it to 1.422 Angstroms, uncomment the following line: +# +# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 +# +# You will have to change the unit cell lattice vectors (see above) accordingly diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt new file mode 100644 index 00000000..e27de354 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt @@ -0,0 +1,65 @@ +import "graphene.lt" # Defines @atom:Graphene/C +import "oplsaa.lt" # Defines @atom:OPLSAA/703 +import "nh2.lt" # Defines "NH2" + +Graphene_NH2 { + + # As with "Graphene", we define a two-atom unit cell, but we change one + # of them to one of the atom types defined in OPLSAA ("oplsaa.lt"). + # This means that "oplsaa.lt" will lookup the angle interactions between + # the C-N-H atoms for us. (We can also specify those manually, if you prefer.) + # @atom:OPLSAA/903 corresponds to "C - CT|CH3(N) primary aliphatic amines". + # This atom (@atom:903) is definitely not the same type of carbon I would + # expect to see in graphene, but it's the most similar carbon I could find in + # the OPLSAA force field (among the 6 types of amine-binding carbons there). + # + # For the other atom type, we borrow the "C" atom type defined in "Graphene" + # + # atomID molID atomType charge x y z + write("Data Atoms") { + $atom:c1 $mol:... @atom:OPLSAA/903 0.0 -0.614878 -0.355 0.0000 + $atom:c2 $mol:... @atom:Graphene/C 0.0 0.614878 0.355 0.0000 + } + + # Now make a copy of the the NH2 (amine) group and position it above + # the first carbon atom ($atom:c1) + + nh2 = new NH2.move(-0.614878, -0.355, 1.448) #(1.448 is the C-N bond length) + + # Now lets add a bond connecting the carbon and nitrogen atoms together. + # (The bond type will be automatically selected and is @bond:OPLSAA/013_044 .) + # + write("Data Bond List") { + $bond:c1n $atom:c1 $atom:nh2/n + } + # + # Note that if you want to specify the bond type manually, use this instead: + # write("Data Bonds") { + # @bond:c1n @bond:CUSTOM_BOND_TYPE $atom:c1 $atom:nh2/n + # } + + # Note that the charge of the connected carbon atom will have to be modified + # to neutralize the NH2 atoms. (The sum of the charges in "NH2" is -0.18.) + write("In Charges") { + set atom $atom:c1 charge 0.18 #(This overrides the charges in "oplsaa.lt") + } + + write("In Settings") { + # Include both carbon atoms in the "gGraphene" group, as well as the + # nitrogen atom. + group gGraphene id $atom:c1 $atom:c2 $atom:nh2/n + + # Later on, this group of atoms will be made rigid. I included the + # nitrogen atom in this group so that I don't have to worry about + # defining realistic angles and dihedral interactions that keep the + # carbon-nitrogen bond perpendicular to the surface. I just immobilized + # both carbon and nitrogen atoms at the desired angle and distance. + # (The two hydrogen atoms attached to the nitrogen atom can move.) + # Why? I am not aware of a realistic bonded force field for carbon atoms + # in graphene. That's why I did not bother trying to connect the carbon + # atoms together with bonds. If I had, then it would be easy + # to generate angles that automatically point the carbon-nitrogen + # bond in the correct direction (by using write_once("Data Angles By Type") + # to create a rule for generating these angle interactions automatically). + } +} # GrapheneNH2 diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphite.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphite.lt new file mode 100644 index 00000000..0d815a83 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphite.lt @@ -0,0 +1,61 @@ +import "graphene.lt" # defines "Graphene" + + +# ------------ Graphite ----------- +# +# Note: For graphite: sheets stacked in the Z direction are separated by a +# distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction +# by a distance of d (1.42 Angstroms). To add additional graphene layers +# you could use: +# sheet2 = new Graphene [10].move(2.4595121467478,0,0) +# [10].move(1.2297560733739,2.13,0) +# sheet2[*][*].move(0, 1.42, 3.35) +# sheet3 = new Graphene [10].move(2.4595121467478,0,0) +# [10].move(1.2297560733739,2.13,0) +# sheet3[*][*].move(0, -1.42, 6.70) +# etc... +# +# This should work fine. +# However, to build a thick sheet of graphite, it may be less trouble +# to use a 4-atom unit cell which includes two graphene layers. +# Here is one way to do that: + +Graphite inherits Graphene { + + # This allows us to access access the "@atom:C" carbon atom type + # whose properties are defined in the "Graphene" object (see "graphene.lt"). + # That atom is NOT globally defined. It belongs to the "Graphene" object. + # This is one way to access it. Alternately, you could redefine it here + + # atomID molID atomType charge x y z + write("Data Atoms") { + $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 + $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 + $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 + $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 + } + + # Note: The first two lines in the "Data Atoms" section override the positions + # of the $atom:c1 and $atom:c2 atoms previously defined in "Graphene" + # (which this object inherits). This is okay. + +} # Graphite + + + + + + +# This is a 3-dimensional hexagonal unit cell. The unit vectors are: +# +# (2.4595121467478, 0, 0 ) +# (1.2297560733739, 2.13, 0 ) +# ( 0, 0, 6.70) + +# Then you could create a thick sheet of graphite this way: +# +# graphite = new Graphite [10].move(2.4595121467478,0,0) +# [10].move(1.2297560733739,2.13,0) +# [5].move(0,0,6.70) +# +# (Your graphite slab will contain an even number of graphene sheets.) diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nanotube.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nanotube.lt new file mode 100644 index 00000000..6af7b71e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nanotube.lt @@ -0,0 +1,137 @@ +import "graphene.lt" +import "graphene_nh2.lt" + +# This example is complicated because I am using the "new random()" command +# to randomly select different kinds of unit cells to build my graphene surface +# that makes up the wall of the carbon nanotube. Some of the unit cells +# are covalently bound to "NH2" (amine) groups. For a simpler example of +# a nanotube containing only carbon atoms, see the "nanotube_simple.lt" file. + +# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. +# In the next line, we will create a new version of the graphene unit cell +# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: + +Graphene_XZ = Graphene.rot(90,1,0,0) + +# We also do this for the "Graphene_NH2" version of the graphene unit cell. +# (In that version, one of the carbon atoms is bound to an NH2 (amine) group.) + +Graphene_NH2_XZ = Graphene_NH2.rot(90,1,0,0) + + +# --------- A nanotube is a 2D array of graphene unit cells --------- + +# Now use this to build a simple ("zigzag") nanotube where the long-axis of each +# hexagon is aligned with the tube axis (along the Z direction). If the +# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of +# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon +# bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms +# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. + +# Then I create a 14 x 12 2-Dimensional sheet of graphene unit cells +# which are wrapped around a tube. +# I use the "new random" command to choose between the "Graphene_XZ" and +# "Graphene_NH2_XZ" versions of the unit cell randomly when I fill this array. + +# +# Suggested reading: Please read the sections in the moltemplate manual +# that explain the "new random" command, as well as multidimensional arrays. +# + +Nanotube { + + # Since there are no bonds holding the nanotube together, we will be using + # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this + # we must assign the same molecule-ID counter ($mol) to all of the atoms in + # this nanotube. To do that, we use the "create_var {$mol}" command. + + create_var { $mol } + + # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: + # We use the "new random" command to randomly choose between two different + # versions of the Graphene unit cell (one with and one without the NH2 group). + + nanotube=new random([Graphene_XZ.move(0,-5.4571935,0), # radius=5.4571935 + Graphene_NH2_XZ.move(0,-5.4571935,0)], + [143, # 143 copies of Graphene_XZ + 25], # 25 copies of Graphene_NH2_XZ (Note:143+25=14*12) + 12345) # <-- random seed + [14].rot(25.7142857,0,0,1) #25.7=360/14 + [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.9=180/14 + #2.13= d*1.5 + + # Note: The length is 12 hexagons, the circumference is + # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). + # Optional: + # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) + + nanotube[*][*].move(0, 0, -11.715) +} + + + + +# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- +# +# The approach shown here works well for "zig-zag" nanotubes. +# Nanotubes with other chiralities are more difficult to make this way +# (because the tube axis is no longer perpendicular to graphene basis vectors). +# For those nanotubes, I recommend using an external program to generate +# a LAMMPS data file for the nanotube. If you want to combine the tube +# with other molecules created by moltemplate, you can then import it into +# moltemplate as a molecule object using the "ltemplify.py" utility. Details: +# +# --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- +# +# The nanotube-builder for VMD can generate nanotubes (with smooth tips) +# for any chirality. These tubes also have explicit bonds between carbons: +# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ +# +# The resulting nanotube can be converted to a data file using topotools: +# https://sites.google.com/site/akohlmey/software/topotools +# To do that, select the "Extensions"->"Tk Console" menu and enter +# +# topo writelammpsdata nanotube.data full +# +# --- ltemplify.py --- +# +# That data file can be converted to moltemplate format (an .LT file) +# using the "ltemplify.py" utility. +# +# The first step is to create a short input script containing the atom_style +# command (ltemplify.py will read this script. Presumably atom_style is "full"). +# +# echo "atom_style full" > nanotube.in +# +# Then run ltemplify to convert nanotube.data into a moltemplate file: +# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt +# +# You will need to edit the "nanotube.lt" file to replace all of the +# "@atom:type1" atoms types file to match the carbon atom types in the other lt +# files (ie "@atom:../C"). If you don't plan on defining bonded interactions +# between carbon atoms, then be sure to remove the write("Data Bonds") section +# of the "nanotube.lt" file (if it is present). +# +# Finally make sure the "system.lt" contains these lines: +# +# import "nanotube.lt" +# nanotube = new Nanotube.move(?,?,?) +# +# (Replace ?,?,? with the location where you want the nanotube to go. +# You can also rotate it using .rot(angle,axisx,axisy,axiz).) +# +# ... and then run moltemplate the normal way +# +# Let me know if you run into trouble with this approach, +# and I will make note of that in this file. +# +# --- links --- +# Note: there are numerous programs for specifying the coordinates +# of the atoms in a nanotube, some of which are below. +# http://www.nanotube.msu.edu/tubeASP/ +# http://turin.nss.udel.edu/research/tubegenonline.html +# http://www.ugr.es/~gmdm/java/contub/contub.html +# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" +# arguments. However currently (2013-12-01), the file must contain coordinates +# for all of the atoms in your sytem, not just the nanotube.) +# ------------------------------------------------------------------------- diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nh2.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nh2.lt new file mode 100644 index 00000000..7ce7ce8c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/nh2.lt @@ -0,0 +1,48 @@ +import "oplsaa.lt" # Defines OPLSAA and @atom:900 and @atom:909 + +# The "oplsaa.lt" file contains force-field parameters, atom type definitions, +# partial charges, masses and bond-angle rules for the atoms in your system, +# including @atom:900 and @atom:909, which we use below. By reading this file, +# you can tell that... +# @atom:900 corresponds to "N - NT|N primary amines" charge -0.9, mass 14.007 +# @atom:909 corresponds to "H - H~|H(N) primary amines" charge 0.36, mass 1.008 +# Once we have selected the atom types, OPLSAA will generate everything else. + + +NH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge X Y Z # comment + + write("Data Atoms") { + $atom:n $mol:... @atom:900 0 0.0 0.00 0.0 #(see comment above + $atom:h1 $mol:... @atom:909 0 0.0 -0.952068 0.337145 # regarding how atom + $atom:h2 $mol:... @atom:909 0 0.0 0.952068 0.337145 # types were chosen) + } + # Leave charges as "0". (See below for an explanation.) + + # Now include a list of the bonds connecting h1 and h2 to n. + # BondID AtomID1 AtomID2 + write("Data Bond List") { + $bond:nh1 $atom:n $atom:h1 + $bond:nh2 $atom:n $atom:h2 + } + + # Note: We don't need to specify angle interactions. OPLSAA will generate them + +} # NH2 + + + + +# Note: In the "Data Bond List" section we don't have to specify the bond type. +# The bond-type will be determined by the atom type (according to "oplsaa.lt") +# Note: You don't have to specify the charge in the NH2 group because we are +# using the OPLSAA force-field which assigns charge according to +# atom-type. Just leave these charge numbers as "0" for now. You can +# look up the charges for these atom types in the "oplsaa.lt" file. +# (-0.9 and +0.36). You will notice that the NH2 group has a total +# charge of -0.18 (=2*0.36-0.9). Later, we will have to make sure that +# the atoms in the molecule it binds to will neutralize this charge. +# Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). +# If we put "$mol:..." there, moltemplate set it equal to the +# Molecule-ID for the entire molecule that NH2 is a part of. diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 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+ @atom:1003 12.011 + @atom:1004 12.011 + @atom:1005 65.377 + @atom:1006 0.00000000000000001 + @atom:1007 0.00000000000000001 + @atom:1008 0.00000000000000001 + @atom:1009 12.011 + @atom:1010 35.453 + @atom:1011 12.011 + @atom:1012 12.011 + @atom:1013 12.011 + @atom:1014 126.905 + @atom:1015 1.008 + @atom:1016 12.011 + @atom:1017 79.904 + @atom:1018 12.011 + @atom:1019 126.905 + @atom:1021 14.007 + @atom:1022 12.011 + @atom:1025 15.999 + @atom:1026 12.011 + @atom:1027 12.011 + @atom:1028 12.011 + @atom:1029 1.008 + @atom:1032 12.011 + @atom:1033 14.007 + @atom:1034 12.011 + @atom:1035 12.011 + @atom:1036 15.999 + @atom:1037 14.007 + @atom:1038 12.011 + @atom:1039 12.011 + @atom:1040 12.011 + @atom:1041 12.011 + @atom:1042 1.008 + @atom:1043 12.011 + @atom:1044 15.999 + @atom:1045 1.008 + @atom:1049 12.011 + @atom:1050 12.011 + @atom:1051 12.011 + @atom:1052 12.011 + @atom:1053 12.011 + @atom:1054 12.011 + @atom:1055 12.011 + @atom:1056 12.011 + @atom:1057 12.011 + @atom:1058 12.011 + @atom:1060 28.086 + @atom:1061 28.086 + @atom:1062 28.086 + @atom:1063 28.086 + @atom:1064 1.008 + @atom:1065 12.011 + @atom:1066 12.011 + @atom:1067 12.011 + @atom:1068 12.011 + @atom:1069 12.011 + @atom:1070 28.086 + @atom:1071 28.086 + @atom:1072 28.086 + @atom:1073 15.999 + @atom:1074 1.008 + @atom:1075 28.086 + @atom:1076 28.086 + @atom:1077 28.086 + @atom:1078 15.999 + @atom:1079 28.086 + @atom:1080 28.086 + @atom:1081 28.086 + @atom:1082 28.086 + @atom:1083 28.086 + @atom:1084 28.086 + @atom:1096 12.011 + @atom:1097 1.008 + @atom:1098 12.011 + @atom:1099 1.008 + @atom:1100 18.998 + @atom:1101 35.453 + @atom:1102 79.904 + @atom:1103 126.905 + @atom:1106 6.941 + @atom:1107 22.990 + @atom:1108 39.098 + @atom:1109 85.468 + @atom:1110 132.905 + @atom:1111 24.305 + @atom:1112 40.078 + @atom:1113 87.620 + @atom:1114 137.327 + @atom:1120 12.011 + @atom:1121 12.011 + @atom:1122 12.011 + @atom:1123 12.011 + @atom:1124 1.008 + @atom:1125 14.007 + @atom:1126 12.011 + @atom:1127 14.007 + @atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 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@atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 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@atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 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replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* 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@atom:*_b*_aCM*_d*_i* + @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + 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@atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* + @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* 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@atom:*_b*_aCW*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CW_NX_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_N~_H~ @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CW_OA_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_OA_NB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CW_OS_CB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CW_OS_DM @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CW_S~_CB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CW_S~_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_S~_DM @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CX_CT_CT @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CX_CT_HC @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CX_CX_NA @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CX_NA_CR @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CX_NA_H~ @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_CM_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CT_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CW_OA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CY_CY_CA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CY_CY_CP @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CY_CY_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_CY_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_CY_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_CY_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + 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@atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* 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@atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_NX_CW @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_OA_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_OS_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OS_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_SA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_S~_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NC_C!_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N€_CT_OS_CT @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N€_CW_CW_HA @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:O€_CB_CS_NC @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:O€_CT_CA_CA @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_C£_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_C£_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_C£_CB @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CT_CT_C£_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_C£_CB @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CY_CY_N^_€€ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CS_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CW_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CS_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CW_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NA_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NB_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CU_CW_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CW_CU_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CR_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CW_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CQ_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CT_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CR_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CV_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_NA_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:N~_CY_CY_€€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:C~_CT_CT_C£ 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/system.lt new file mode 100644 index 00000000..1f276955 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/system.lt @@ -0,0 +1,15 @@ +import "nanotube.lt" + +nanotube1 = new Nanotube +nanotube1.move(-8,0,0) + +nanotube2 = new Nanotube +nanotube2.rot(90,1,0,0).move(8,0,0) + +# ------------ boundary conditions ------------ + +write_once("Data Boundary") { + -20 20 xlo xhi + -20 20 ylo yhi + -20 20 zlo zhi +} diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/version_without_nh2_groups/nanotube.lt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/version_without_nh2_groups/nanotube.lt new file mode 100644 index 00000000..c04195d4 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/version_without_nh2_groups/nanotube.lt @@ -0,0 +1,109 @@ +import "graphene.lt" + +# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. +# In the next line, we will create a new version of the graphene unit cell +# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: + +GrapheneXZ = Graphene.rot(90,1,0,0) + +# ------------------ nanotube --------------- + +# Now use this to build a simple ("zigzag") nanotube where the long-axis of each +# hexagon is aligned with the tube axis (along the Z direction). If the +# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of +# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon +# bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms +# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. + + +Nanotube { + + # Since there are no bonds holding the nanotube together, we will be using + # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this + # we must assign the same molecule-ID counter ($mol) to all of the atoms in + # this nanotube. To do that, we use the "create_var {$mol}" command + + create_var { $mol } + + # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: + + nanotube = new GrapheneXZ.move(0, 5.457193512764, 0) # 5.45719 = R + [14].rot(25.7142857,0,0,1) #25.71=360/14 + [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.86=180/14 + # 2.13=d*1.5 + + # Note: The length is 12 hexagons, the circumference is + # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). + # Optional: + # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) + + nanotube[*][*].move(0, 0, -11.715) +} + + + + +# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- +# +# The approach shown here works well for "zig-zag" nanotubes. +# Nanotubes with other chiralities are more difficult to make this way +# (because the tube axis is no longer perpendicular to graphene basis vectors). +# For those nanotubes, I recommend using an external program to generate +# a LAMMPS data file for the nanotube. If you want to combine the tube +# with other molecules created by moltemplate, you can then import it into +# moltemplate as a molecule object using the "ltemplify.py" utility. Details: +# +# --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- +# +# The nanotube-builder for VMD can generate nanotubes (with smooth tips) +# for any chirality. These tubes also have explicit bonds between carbons: +# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ +# +# The resulting nanotube can be converted to a data file using topotools: +# https://sites.google.com/site/akohlmey/software/topotools +# To do that, select the "Extensions"->"Tk Console" menu and enter +# +# topo writelammpsdata nanotube.data full +# +# --- ltemplify.py --- +# +# That data file can be converted to moltemplate format (an .LT file) +# using the "ltemplify.py" utility. +# +# The first step is to create a short input script containing the atom_style +# command (ltemplify.py will read this script. Presumably atom_style is "full"). +# +# echo "atom_style full" > nanotube.in +# +# Then run ltemplify to convert nanotube.data into a moltemplate file: +# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt +# +# You will need to edit the "nanotube.lt" file to replace all of the +# "@atom:type1" atoms types file to match the carbon atom types in the other lt +# files (ie "@atom:../C"). If you don't plan on defining bonded interactions +# between carbon atoms, then be sure to remove the write("Data Bonds") section +# of the "nanotube.lt" file (if it is present). +# +# Finally make sure the "system.lt" contains these lines: +# +# import "nanotube.lt" +# nanotube = new Nanotube.move(?,?,?) +# +# (Replace ?,?,? with the location where you want the nanotube to go. +# You can also rotate it using .rot(angle,axisx,axisy,axiz).) +# +# ... and then run moltemplate the normal way +# +# Let me know if you run into trouble with this approach, +# and I will make note of that in this file. +# +# --- links --- +# Note: there are numerous programs for specifying the coordinates +# of the atoms in a nanotube, some of which are below. +# http://www.nanotube.msu.edu/tubeASP/ +# http://turin.nss.udel.edu/research/tubegenonline.html +# http://www.ugr.es/~gmdm/java/contub/contub.html +# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" +# arguments. However currently (2013-12-01), the file must contain coordinates +# for all of the atoms in your sytem, not just the nanotube.) +# ------------------------------------------------------------------------- diff --git a/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/run.in.nvt b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/run.in.nvt new file mode 100644 index 00000000..5eb3b6f5 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/run.in.nvt @@ -0,0 +1,85 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (You do not need to run LAMMPS to equilibrate the system before +# using this file.) +# +# Requirements: +# +# Make sure that LAMMPS is compiled with support for the optional RIGID package. + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + +read_data system.data + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# Optional: Don't bother to calculate forces between graphene atoms in the +# same nanotube because these nanotubes are rigid. (This does not +# effect the behavior of the simulation.) For details, see: +# https://lammps.sandia.gov/doc/neigh_modify.html + +neigh_modify exclude molecule/intra gGraphene + + +# ------------------------------- Run Section ------------------------------- + +# The gGraphene atoms belong to carbon nanotubes that are rigid. +# (Note: The "gGraphene" group was defined in system.in.settings.) +# The remaining atoms (gFlexible) can move freely. + +group gRigid union gGraphene gGraphene +group gFlexible subtract all gRigid + +# Unfortunately you can not use the LAMMPS "minimize" command on this system +# because we are using fix_rigid. Instead, we can use langevin dynamics with +# a fast damping parameter and a small timestep. + +print "--------- beginning minimization ---------" + +# Give each atom a random initial velocity consistent with a system at 1.0K. +velocity all create 1.0 12345 + +timestep 0.1 +fix fxlan gFlexible langevin 1.0 1.0 20.0 48279 +fix fxnve gFlexible nve/limit 0.01 #<--needed by fix langevin (see lammps docs) +thermo 50 +run 4000 + +unfix fxlan +unfix fxnve + +# -- simulation protocol -- + +print "--------- beginning simulation ---------" + +dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz + +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 # time interval for printing out "thermo" data + + + +# ------------------------- NVT --------------------------- + +fix fxRigid gRigid rigid/nve molecule +fix fxFlexible gFlexible nve +# Run the simulation at 298K using a thermostat with a time of 10000.0 +fix fxLanvegin all langevin 298 298 10000.0 48279 + +reset_timestep 0 + +timestep 1.0 + +run 200000 + +write_data system_after_run.data + diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/README.md b/examples/all_atom/force_field_OPLSAA/hexadecane/README.md new file mode 100644 index 00000000..e8fa9792 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/README.md @@ -0,0 +1,59 @@ +Hexadecane example +============== +This example is a simple simulation of many long alkane chains (hexadecane) in a box near the boiling point at atmospheric pressure. The hexadecane molecule in this example (defined in the [hexadecane.lt](moltemplate_files/hexadecane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* + +#### Images + + + +The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The length of each polymer can be controlled by editing the [hexadecane.lt](moltemplate_files/hexadecane.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). + + +### *Suggestion: Start with the "butane" example* + +If this is your first time learning how to build a polymer in moltemplate, +I suggest starting with the [butane](../butane) example instead. + + +### Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Details + +The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) and ["oplsaa.lt"](../../../../moltemplate/force_fields/oplsaa.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: + +``` +import "loplsaa.lt" +CH2 inherits OPLSAA { ... } # (see "ch2group.lt") +CH3 inherits OPLSAA { ... } # (see "ch3group.lt") +Hexadecane inherits OPLSAA { ... } # (see "hexadecane.lt") +``` + +#### OPLSAA or LOPLSAA"? + +There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. + + +### Manual control of bond and angle interactions + +If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Hexadecane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["hexadecane.lt"](./moltemplate_files/hexadecane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh b/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh new file mode 100755 index 00000000..4871a064 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh @@ -0,0 +1,21 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh b/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh new file mode 100755 index 00000000..f90b87af --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh @@ -0,0 +1,51 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings or log files were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + mv -f log.* ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt new file mode 100644 index 00000000..a3e3ed62 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt b/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt new file mode 100644 index 00000000..215e7fcf --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt @@ -0,0 +1,13 @@ +# -------- WARNING: -------- + +This software is experimental, and the force-fields and equilbration protocols +have not been tested carefully by me. There is no gaurantee that the simulation +will reproduce the behavior of real hexadecane molecules + +# -------- REQUEST FOR HELP: -------- + +However, if you notice a problem with this example, please report it. +Peer-review is the only way to improve this software (or any software). +Other suggestions are also welcome! + +(Contact jewett.aij@gmail.com, 2014-12-16) diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg new file mode 100644 index 00000000..5a5a188a Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg new file mode 100644 index 00000000..65e20353 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg new file mode 100644 index 00000000..b0d31f88 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg new file mode 100644 index 00000000..f7c13d09 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg new file mode 100644 index 00000000..a4151a5f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/plus.svg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/hexadecane/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt new file mode 100644 index 00000000..7576d0a8 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt @@ -0,0 +1,82 @@ +# This file contains a definition for the "CH2" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:57L","@atom:60LCH2" to + # "@atom:57" and "@atom:60" (defined in "oplsaa.lt") + + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + } + + # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH2 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH2.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt new file mode 100644 index 00000000..cb614f65 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt @@ -0,0 +1,84 @@ +# This file contains a definition for the "CH3" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:54L","@atom:60LCH3" to + # "@atom:54" and "@atom:85" (defined in "oplsaa.lt") + + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 + $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + $bond:ch3 $atom:c $atom:H3 + } + + # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH3 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH3.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt new file mode 100644 index 00000000..b2f0ae49 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt @@ -0,0 +1,113 @@ +# This example looks complicated because I split the +# hexadecane molecule into individual CH2 and CH3 monomers. +# +# I defined it this way so that you can easily modify +# it to change the length of the alkane chain. + + +import "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + + + +Hexadecane inherits OPLSAA { + + create_var {$mol} # optional:force all monomers to share the same molecule-ID + + # Now create an array of 14 "CH2" monomers and 2 "CH3" monomers + + ## --- Method 1: Specify the position of each monomer manually --- + monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) + monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) + monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) + monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) + monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) + monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) + monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) + monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) + monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) + monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) + monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) + monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) + monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) + monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) + monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) + monomers[15] = new CH3.rot(2700,1,0,0).rot(180,0,1,0).move(18.7998345,0,0) + # (See below for a python script to generate this long list of commands.) + + ## Alternative strategies: + ## + ## --- Method 2: Create many monomers with a single "new" command --- + ## The first monomer is of type "CH3" + # monomers[0] = new CH3 + ## The monomers in the middle of the polymer (indices 1-14) are of type "CH2" + ## We can create them all with a single command. + # monomers[1-14] = new CH2[14].rot(180,1,0,0).move(1.2533223,0,0) + ## Note: Each monomer is rotated 180 degrees with respect to the previous + ## monomer, and then moved 1.2533223 Angstroms down the X axis. + ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) + # monomers[1-14].rot(180,1,0,0).move(1.2533223,0,0) + ## The final monomer is of type "CH3" and we want to position it at the end: + # monomers[15] = new CH3.rot(180.0,0,0,1).move(18.7998345,0,0) + ## Note: 18.7998345 = (16-1) * 1.2533223 + ## + ## --- Method 3: create polymer and redefine the ends: ---- + ## Create a long polymer consisting only of monomers of type "CH2" + # monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) + ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 + # delete monomers[0] + # delete monomers[15] + # monomers[0] = new CH3 + # monomers[15] = new CH3 + ## Move the final CH3 monomer to the correct location at the end of the chain: + # monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) + ## (Note: This approach changes the order of the atoms in the DATA file.) + + + # Now add a list of bonds connecting the carbon atoms together: + + write('Data Bond List') { + $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c + $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c + $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c + $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c + $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c + $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c + $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c + $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c + $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c + $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c + $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c + $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c + $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c + $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c + $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c + } + +} # Hexadecane + + + +# ------------------------------------------------------------------------- +# Note: The following short python script was used to generate the text above: +#N=16 +#print(' monomers[0] = new CH3') +#for i in range(1,N-1): +# print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') +#i=N-1 +#print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') +## generate the list of bonds +#print(' write("Data Bond List") {') +#for i in range(0,N-1): +# print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') +#print(' }') +# ---------- (scratchwork calculations for the atomic coordinates) ---------- +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163316030377 +# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 +# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 +# ------------------------------------------------------------------------- diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt new file mode 100644 index 00000000..f5748c20 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/loplsaa.lt @@ -0,0 +1,301 @@ +############################################################################ +## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: +## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 +## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 +## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) +############################################################################ +## WARNING: This file was generated by hand (see below). +## Please double-check that the properties of the atom types you have +## selected agree with the original LOPLS papers from 2012 and 2015. +## And please let me know if you see any errors. +## -Andrew 2024-12-02 +############################################################################ + + +import "oplsaa.lt" # Load the original definition of the "OPLSAA" object + + +# We will augment the definition of the "OPLSAA" force field below +# to include atom types and dihedral interactions from the 2 papers above +# (LOPLS2012, LOPLS2015). + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + # (Each set command is followed by an atom type description.) + + write_once("In Charges") { + + # LOPLS(2012): + set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) + set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) + set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) + set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) + set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) + set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) + set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) + set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) + set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) + set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) + set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) + set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) + set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) + set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) + set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) + set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) + set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) + set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) + set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) + set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) + set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) + set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) + set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) + + # LOPLS(2015): Alcohols + set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) + set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) + set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) + set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) + set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) + set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) + + set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 + # NOTE: The @atom number for the previous atom might be wrong. + # In the old "loplsaa.lt" file, @atom:718L is a hydrogen atom described this way: + # "Aliphatic hydrogen diols and triols (LOPLS,2015)" + # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: + # "Propylene Carbonate CH2" + # ...which corresponds to @atom:777 in the new "oplsaa.lt" file (from 2023). + # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 + + + # LOPLS(2015): Esters + # For the next 3 lines, I might have selected the wrong @atom: numbers: + # Use caution if selecting these atom types. -Andrew 2024-12-02 + set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) + set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa.lt) - (LOPLS,2015) + set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" + } #(end of atom partial charges) + + + write_once("Data Masses") { + @atom:54L 12.011 + @atom:57L 12.011 + @atom:60LCH3 1.008 + @atom:60LCH2 1.008 + @atom:142L 12.011 + @atom:144L 1.008 + @atom:141L 12.011 + @atom:143L 12.011 + @atom:154L 15.999 + @atom:155L 1.008 + @atom:169L 15.999 + @atom:170L 1.008 + @atom:171L 15.999 + @atom:172L 1.008 + @atom:227L 12.011 + @atom:323L 12.011 + @atom:324L 12.011 + @atom:337L 12.011 + @atom:338L 12.011 + @atom:381L 12.011 + @atom:382L 12.011 + @atom:397L 12.011 + @atom:399L 12.011 + @atom:465L 12.011 + @atom:466L 15.999 + @atom:467L 15.999 + @atom:517L 12.011 + @atom:518L 12.011 + @atom:708L 12.011 + @atom:777L 1.008 + @atom:1154L 12.011 + @atom:1155L 12.011 + @atom:1156L 12.011 + } #(end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } + replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } + replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } + replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } + replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } + replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } + replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } + replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } + replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } + replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } + replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } + replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } + replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } + replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } + replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } + replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } + replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } + replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } + replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } + replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } + replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } + replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } + replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } + replace{ @atom:465L @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ } + replace{ @atom:466L @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ } + replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } + replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } + replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } + replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } + replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } + replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } + replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } + replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } + + + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj_cut_coul.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 + pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 + pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 + pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 + pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 + pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 + pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 + pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 + pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ 0.105 3.1875 + pair_coeff @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ 0.168 3.108 + pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 + pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 + pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 + pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 + pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 + } #(end of pair_coeffs) + + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + write_once("In Settings") { + dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 + dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 + dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 + dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 + dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 + dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 + dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 + dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 + dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 + dihedral_coeff @dihedral:CT_C⋄L_OSL_CT 3.11923 5.73771 0.0 0.0 + dihedral_coeff @dihedral:CT_OSL_C⋄L_O⋄L 0.0 5.73772 0.0 0.0 + dihedral_coeff @dihedral:HC_CT_C⋄L_OSL -0.00742471 0.00217734 0.111803 0.0 + dihedral_coeff @dihedral:C⋄L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 + dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 + dihedral_coeff @dihedral:CT_CT_C⋄L_OSL 0.884988 -0.626905 -0.493344 0.0 + dihedral_coeff @dihedral:CT_CT_C⋄L_O⋄L -0.276019 1.23685 -0.670745 0.0 + dihedral_coeff @dihedral:C⋄L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 + dihedral_coeff @dihedral:C⋄L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 + dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 + dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 + dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 + } #(end of dihedral_coeffs) + + # Rules for creating dihedral interactions according to atom type: + # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + + write_once("Data Dihedrals By Type") { + @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* + @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* + @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* + @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* + @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* + @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* + @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:CT_C⋄L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OSL_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* + @dihedral:HC_CT_C⋄L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:C⋄L_OSL_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:CT_CT_C⋄L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:CT_CT_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* + @dihedral:C⋄L_CT_CT_HC @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C⋄L_CT_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + } #(end of dihedrals by type) + +} # OPLSAA + + + + +# OPTIONAL: +# Generate a file ("log.cite.loplsaa") containing +# a couple papers describing the LOPLS force field. + +write_once("log.cite.loplsaa") { + If you use any atom types from the "loplsaa.lt" file whose description (in + the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: + Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 + https://doi.org/10.1021/ct200908r + + If you use any atom types from the "loplsaa.lt" file whose description (in + the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: + Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 + https://doi.org/10.1021/acs.jpcb.5b08569 +} + + +############################################################################ +## WARNING +## This file was originally created to work with the old (2008) version of +## of the "oplsaa.lt" file (now called "oplsaa2008.lt"). +## To make it work with the latest version of "oplsaa.lt" (from 2023), +## I looked up every atom type from the previous version of "loplsaa.lt" +## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type +## in the new "oplsaa.lt" file. For most atoms, it was easy to guess, +## but there were a few atoms I was not certain about (which I indicated). +## Since I did this manually, it's possible that mistakes were made. +## Please be careful using this file. -Andrew 2024-12-02 +############################################################################ \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 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+ @atom:1003 12.011 + @atom:1004 12.011 + @atom:1005 65.377 + @atom:1006 0.00000000000000001 + @atom:1007 0.00000000000000001 + @atom:1008 0.00000000000000001 + @atom:1009 12.011 + @atom:1010 35.453 + @atom:1011 12.011 + @atom:1012 12.011 + @atom:1013 12.011 + @atom:1014 126.905 + @atom:1015 1.008 + @atom:1016 12.011 + @atom:1017 79.904 + @atom:1018 12.011 + @atom:1019 126.905 + @atom:1021 14.007 + @atom:1022 12.011 + @atom:1025 15.999 + @atom:1026 12.011 + @atom:1027 12.011 + @atom:1028 12.011 + @atom:1029 1.008 + @atom:1032 12.011 + @atom:1033 14.007 + @atom:1034 12.011 + @atom:1035 12.011 + @atom:1036 15.999 + @atom:1037 14.007 + @atom:1038 12.011 + @atom:1039 12.011 + @atom:1040 12.011 + @atom:1041 12.011 + @atom:1042 1.008 + @atom:1043 12.011 + @atom:1044 15.999 + @atom:1045 1.008 + @atom:1049 12.011 + @atom:1050 12.011 + @atom:1051 12.011 + @atom:1052 12.011 + @atom:1053 12.011 + @atom:1054 12.011 + @atom:1055 12.011 + @atom:1056 12.011 + @atom:1057 12.011 + @atom:1058 12.011 + @atom:1060 28.086 + @atom:1061 28.086 + @atom:1062 28.086 + @atom:1063 28.086 + @atom:1064 1.008 + @atom:1065 12.011 + @atom:1066 12.011 + @atom:1067 12.011 + @atom:1068 12.011 + @atom:1069 12.011 + @atom:1070 28.086 + @atom:1071 28.086 + @atom:1072 28.086 + @atom:1073 15.999 + @atom:1074 1.008 + @atom:1075 28.086 + @atom:1076 28.086 + @atom:1077 28.086 + @atom:1078 15.999 + @atom:1079 28.086 + @atom:1080 28.086 + @atom:1081 28.086 + @atom:1082 28.086 + @atom:1083 28.086 + @atom:1084 28.086 + @atom:1096 12.011 + @atom:1097 1.008 + @atom:1098 12.011 + @atom:1099 1.008 + @atom:1100 18.998 + @atom:1101 35.453 + @atom:1102 79.904 + @atom:1103 126.905 + @atom:1106 6.941 + @atom:1107 22.990 + @atom:1108 39.098 + @atom:1109 85.468 + @atom:1110 132.905 + @atom:1111 24.305 + @atom:1112 40.078 + @atom:1113 87.620 + @atom:1114 137.327 + @atom:1120 12.011 + @atom:1121 12.011 + @atom:1122 12.011 + @atom:1123 12.011 + @atom:1124 1.008 + @atom:1125 14.007 + @atom:1126 12.011 + @atom:1127 14.007 + @atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 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@atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 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replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* 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@atom:*_b*_aCM*_d*_i* + @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + 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@atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* + @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* 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@atom:*_b*_aCW*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CW_NX_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_N~_H~ @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CW_OA_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_OA_NB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CW_OS_CB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CW_OS_DM @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CW_S~_CB @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CW_S~_CW @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CW_S~_DM @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CX_CT_CT @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CX_CT_HC @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CX_CX_NA @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CX_NA_CR @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CX_NA_H~ @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_CM_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CT_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CW_OA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CY_CY_CA @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CY_CY_CP @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CY_CY_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_CY_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_CY_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_CY_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + 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@atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* 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@atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_NX_CW @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_OA_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_OS_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OS_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_SA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_S~_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NC_C!_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N€_CT_OS_CT @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N€_CW_CW_HA @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:O€_CB_CS_NC @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:O€_CT_CA_CA @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_C£_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_C£_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_C£_CB @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CT_CT_C£_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_C£_CB @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CY_CY_N^_€€ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CS_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CW_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CS_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CW_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NA_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NB_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CU_CW_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CW_CU_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CR_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CW_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CQ_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CT_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CR_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CV_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_NA_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:N~_CY_CY_€€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:C~_CT_CT_C£ 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt new file mode 100644 index 00000000..4e0cfaec --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt @@ -0,0 +1,18 @@ +import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 62.4 xlo xhi + 0.0 62.4 ylo yhi + 0.0 62.4 zlo zhi +} + +molecules = new Hexadecane [12].move(0, 0, 5.2) + [12].move(0, 5.2, 0) + [2].move(31.2, 0, 0) + + +# NOTE: The spacing between molecules is large. There should be extra room to +# move during the initial stages of equilibration. However, you will have to +# run the simulation at NPT conditions later to compress the system to a +# more realistic density. diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt new file mode 100644 index 00000000..e0d351fc --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt @@ -0,0 +1,105 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + +read_data system.data + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, +# reorient, compress). The system (as defined in the "system.data" file) +# is already expanded. That means there are 3 steps left: + +dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz +thermo_style custom step temp ke pe etotal epair ebond eangle edihed press vol +thermo 50 + +# -- Equilibration: part 1: initial minimization -- + +# Note: In general, it's always a good idea to minimize the system at first. + +minimize 1.0e-5 1.0e-7 100000 400000 +undump dumpeq1 + +write_data system_after_eq1_min.data + +# -- Equilibration part 2: reorienting the molecules (NVT) -- + +timestep 1.0 +dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz + +# Run the system at high temperature (at constant volume) to reorient the +# the molecules (which would otherwise be pointing in the same direction). + +# To speed it up, I randomize the atomic positions for a few thousand steps +# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). +# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) + +# Give each atom a random initial velocity consistent with a system at 300K. +velocity all create 900.0 12345 + +# Run a short simulation using a Langevin thermostat. + +fix fxlan all langevin 900.0 900.0 120 48279 +fix fxnve all nve + +run 4000 + +unfix fxlan +unfix fxnve +# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). +fix fxnvt all nvt temp 900.0 900.0 100.0 + +run 50000 +undump dumpeq2 + + +write_data system_after_eq2_reorient.data + +unfix fxnvt + +# -- equilibration part 3: Equilibrating the density (NPT) -- + +# Originally, the simulation box (in "system.data" and "system.lt") was +# unrealistically large. The spacing between the molecules was large also. +# I did this to enable the molecules to move freely and reorient themselves. +# After doing that, we should run the simulation under NPT conditions to +# allow the simulation box to contract to it's natural size. We do that here: +# To help it collapse, we begin the simulation at a relatively high pressure +# Later on, we will slowly decrease it to 1 bar. + +# First cool the system. (Do this at high pressure to avoid bubble formation.) + +dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz +fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 + +timestep 1.0 +run 20000 + +# At the very end of the previous simulation, the temperature dropped below +# the boiling point. Run the simulation for longer at these conditions to +# give it a chance for the vapor -> liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 + +timestep 1.0 +run 100000 + +write_data system_after_eq3_npt.data + diff --git a/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt new file mode 100644 index 00000000..6f74ef08 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt @@ -0,0 +1,45 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system_after_eq3_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/README.md b/examples/all_atom/force_field_OPLSAA/star_polymer/README.md new file mode 100644 index 00000000..589533ec --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/README.md @@ -0,0 +1,58 @@ +Star Polymer Example +==================== +This example is a simple simulation of several star-polymers. Each star polymer consists of 12 alkane chains (named "Polyethylene16") attached to a large particle located in the center. *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* + + +#### Images + + + + + +The number of star molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The number of polymers in each "star" can be controlled by editing the [polyethylene16_star12.lt](moltemplate_files/polyethylene16_star12.lt) file. The length of the polymers can be controlled by editing the [polyethylene16.lt](moltemplate_files/polyethylene16.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). + + +### Instructions + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Details + +The "Polyethylene16Star12" molecule, as well as the "Polyethylene16", "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) and ["oplsaa.lt"](../../../../moltemplate/force_fields/oplsaa.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: + +``` +import "loplsaa.lt" +CH2 inherits OPLSAA { ... } # (see "ch2group.lt") +CH3 inherits OPLSAA { ... } # (see "ch3group.lt") +Polyethylene16 inherits OPLSAA { ... } # (see "polyethylene16.lt") +Polyethylene16Star12 inherits OPLSAA { ... } # (see "polyethylene16_star12.lt") +``` + + +#### OPLSAA or LOPLSAA"? + +There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa.lt"](../../../../moltemplate/force_fields/loplsaa.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. + + +### Customizing atomic charges + +In this example, atomic charge for OPLSAA atoms is determined by @atom type +*(...according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +*(Any atomic charges listed in the "Data Atoms" section of your molecules' +LT files will be ignored.)* +**These charges can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions explaining how to customize atomic charge. + + +### Manual control of bond and angle interactions + +It is unlikely that you will need to do this, but if necessary you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["polyethylene16_star12"](./moltemplate_files/polyethylene16_star12.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/star_polymer/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/README_run.sh b/examples/all_atom/force_field_OPLSAA/star_polymer/README_run.sh new file mode 100755 index 00000000..3cd5dacd --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.nvt # minimization and simulation at constant volume + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/README_setup.sh b/examples/all_atom/force_field_OPLSAA/star_polymer/README_setup.sh new file mode 100755 index 00000000..f90b87af --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/README_setup.sh @@ -0,0 +1,51 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings or log files were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + mv -f log.* ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/star_polymer/README_visualize.txt new file mode 100644 index 00000000..a3e3ed62 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/WARNING.txt b/examples/all_atom/force_field_OPLSAA/star_polymer/WARNING.txt new file mode 100644 index 00000000..215e7fcf --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/WARNING.txt @@ -0,0 +1,13 @@ +# -------- WARNING: -------- + +This software is experimental, and the force-fields and equilbration protocols +have not been tested carefully by me. There is no gaurantee that the simulation +will reproduce the behavior of real hexadecane molecules + +# -------- REQUEST FOR HELP: -------- + +However, if you notice a problem with this example, please report it. +Peer-review is the only way to improve this software (or any software). +Other suggestions are also welcome! + +(Contact jewett.aij@gmail.com, 2014-12-16) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/central_particle_LR.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/central_particle_LR.jpg new file mode 100644 index 00000000..298ee70f Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/central_particle_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch2_ry60_LR.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch2_ry60_LR.jpg new file mode 100644 index 00000000..5a5a188a Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch2_ry60_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch3_ry60_LR.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch3_ry60_LR.jpg new file mode 100644 index 00000000..65e20353 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/ch3_ry60_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/plus.svg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/plus.svg new file mode 100644 index 00000000..a356ae8b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/images/plus.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/polymer16_no_endcaps.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/polymer16_no_endcaps.jpg new file mode 100644 index 00000000..de2fae08 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/polymer16_no_endcaps.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/rightarrow.svg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/rightarrow.svg new file mode 100644 index 00000000..629ec459 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/images/rightarrow.svg @@ -0,0 +1,18 @@ + + + + + + + + + image/svg+xml + + + + + + + + + \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=0_LR.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=0_LR.jpg new file mode 100644 index 00000000..30c71cc1 Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=0_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=50000_LR.jpg b/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=50000_LR.jpg new file mode 100644 index 00000000..96aa14ef Binary files /dev/null and b/examples/all_atom/force_field_OPLSAA/star_polymer/images/star_polymers_t=50000_LR.jpg differ diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch2group.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch2group.lt new file mode 100644 index 00000000..7576d0a8 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch2group.lt @@ -0,0 +1,82 @@ +# This file contains a definition for the "CH2" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:57L","@atom:60LCH2" to + # "@atom:57" and "@atom:60" (defined in "oplsaa.lt") + + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + } + + # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH2 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH2.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch3group.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch3group.lt new file mode 100644 index 00000000..cb614f65 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch3group.lt @@ -0,0 +1,84 @@ +# This file contains a definition for the "CH3" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# This file is located in the "force_fields" subdirectory +# distributed with moltemplate. + +import "loplsaa.lt" # <-- defines the standard "OPLSAA" force field as well as + # custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:54L","@atom:60LCH3" to + # "@atom:54" and "@atom:85" (defined in "oplsaa.lt") + + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 + $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 + } + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:H1 + $bond:ch2 $atom:c $atom:H2 + $bond:ch3 $atom:c $atom:H3 + } + + # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa.lt", + # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" + # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" + # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" + # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.0" for now. + # The "..." in "$mol:..." tells moltemplate that this molecule may be part + # of a larger molecule, and (if so) to use the larger parent object's + # molecule id number as it's own. + +} # CH3 + + + + + + + + + + + + + + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH3.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt new file mode 100644 index 00000000..f5748c20 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/loplsaa.lt @@ -0,0 +1,301 @@ +############################################################################ +## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: +## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 +## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 +## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) +############################################################################ +## WARNING: This file was generated by hand (see below). +## Please double-check that the properties of the atom types you have +## selected agree with the original LOPLS papers from 2012 and 2015. +## And please let me know if you see any errors. +## -Andrew 2024-12-02 +############################################################################ + + +import "oplsaa.lt" # Load the original definition of the "OPLSAA" object + + +# We will augment the definition of the "OPLSAA" force field below +# to include atom types and dihedral interactions from the 2 papers above +# (LOPLS2012, LOPLS2015). + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + # (Each set command is followed by an atom type description.) + + write_once("In Charges") { + + # LOPLS(2012): + set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) + set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) + set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) + set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) + set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) + set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) + set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) + set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) + set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) + set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) + set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) + set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) + set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) + set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) + set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) + set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) + set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) + set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) + set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) + set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) + set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) + set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) + set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) + + # LOPLS(2015): Alcohols + set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) + set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) + set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) + set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) + set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) + set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) + + set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 + # NOTE: The @atom number for the previous atom might be wrong. + # In the old "loplsaa.lt" file, @atom:718L is a hydrogen atom described this way: + # "Aliphatic hydrogen diols and triols (LOPLS,2015)" + # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: + # "Propylene Carbonate CH2" + # ...which corresponds to @atom:777 in the new "oplsaa.lt" file (from 2023). + # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 + + + # LOPLS(2015): Esters + # For the next 3 lines, I might have selected the wrong @atom: numbers: + # Use caution if selecting these atom types. -Andrew 2024-12-02 + set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) + set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa.lt) - (LOPLS,2015) + set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" + } #(end of atom partial charges) + + + write_once("Data Masses") { + @atom:54L 12.011 + @atom:57L 12.011 + @atom:60LCH3 1.008 + @atom:60LCH2 1.008 + @atom:142L 12.011 + @atom:144L 1.008 + @atom:141L 12.011 + @atom:143L 12.011 + @atom:154L 15.999 + @atom:155L 1.008 + @atom:169L 15.999 + @atom:170L 1.008 + @atom:171L 15.999 + @atom:172L 1.008 + @atom:227L 12.011 + @atom:323L 12.011 + @atom:324L 12.011 + @atom:337L 12.011 + @atom:338L 12.011 + @atom:381L 12.011 + @atom:382L 12.011 + @atom:397L 12.011 + @atom:399L 12.011 + @atom:465L 12.011 + @atom:466L 15.999 + @atom:467L 15.999 + @atom:517L 12.011 + @atom:518L 12.011 + @atom:708L 12.011 + @atom:777L 1.008 + @atom:1154L 12.011 + @atom:1155L 12.011 + @atom:1156L 12.011 + } #(end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } + replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } + replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } + replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } + replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } + replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } + replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } + replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } + replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } + replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } + replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } + replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } + replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } + replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } + replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } + replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } + replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } + replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } + replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } + replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } + replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } + replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } + replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } + replace{ @atom:465L @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ } + replace{ @atom:466L @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ } + replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } + replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } + replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } + replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } + replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } + replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } + replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } + replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } + + + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj_cut_coul.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 + pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 + pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 + pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 + pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 + pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 + pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 + pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 + pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 + pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 + pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ @atom:465L_bC⋄_aC⋄_dC⋄L_iC⋄ 0.105 3.1875 + pair_coeff @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ @atom:466L_bO⋄_aO⋄_dO⋄L_iO⋄ 0.168 3.108 + pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 + pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 + pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 + pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 + pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 + pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 + } #(end of pair_coeffs) + + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + write_once("In Settings") { + dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 + dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 + dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 + dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 + dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 + dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 + dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 + dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 + dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 + dihedral_coeff @dihedral:CT_C⋄L_OSL_CT 3.11923 5.73771 0.0 0.0 + dihedral_coeff @dihedral:CT_OSL_C⋄L_O⋄L 0.0 5.73772 0.0 0.0 + dihedral_coeff @dihedral:HC_CT_C⋄L_OSL -0.00742471 0.00217734 0.111803 0.0 + dihedral_coeff @dihedral:C⋄L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 + dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 + dihedral_coeff @dihedral:CT_CT_C⋄L_OSL 0.884988 -0.626905 -0.493344 0.0 + dihedral_coeff @dihedral:CT_CT_C⋄L_O⋄L -0.276019 1.23685 -0.670745 0.0 + dihedral_coeff @dihedral:C⋄L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 + dihedral_coeff @dihedral:C⋄L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 + dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 + dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 + dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 + } #(end of dihedral_coeffs) + + # Rules for creating dihedral interactions according to atom type: + # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + + write_once("Data Dihedrals By Type") { + @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* + @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* + @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* + @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* + @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* + @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* + @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* + @dihedral:CT_C⋄L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OSL_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* + @dihedral:HC_CT_C⋄L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:C⋄L_OSL_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:CT_CT_C⋄L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:CT_CT_C⋄L_O⋄L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dO⋄L*_i* + @dihedral:C⋄L_CT_CT_HC @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C⋄L_CT_CT_CT @atom:*_b*_a*_dC⋄L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* + } #(end of dihedrals by type) + +} # OPLSAA + + + + +# OPTIONAL: +# Generate a file ("log.cite.loplsaa") containing +# a couple papers describing the LOPLS force field. + +write_once("log.cite.loplsaa") { + If you use any atom types from the "loplsaa.lt" file whose description (in + the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: + Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 + https://doi.org/10.1021/ct200908r + + If you use any atom types from the "loplsaa.lt" file whose description (in + the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: + Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 + https://doi.org/10.1021/acs.jpcb.5b08569 +} + + +############################################################################ +## WARNING +## This file was originally created to work with the old (2008) version of +## of the "oplsaa.lt" file (now called "oplsaa2008.lt"). +## To make it work with the latest version of "oplsaa.lt" (from 2023), +## I looked up every atom type from the previous version of "loplsaa.lt" +## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type +## in the new "oplsaa.lt" file. For most atoms, it was easy to guess, +## but there were a few atoms I was not certain about (which I indicated). +## Since I did this manually, it's possible that mistakes were made. +## Please be careful using this file. -Andrew 2024-12-02 +############################################################################ \ No newline at end of file diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 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@atom:1060 28.086 + @atom:1061 28.086 + @atom:1062 28.086 + @atom:1063 28.086 + @atom:1064 1.008 + @atom:1065 12.011 + @atom:1066 12.011 + @atom:1067 12.011 + @atom:1068 12.011 + @atom:1069 12.011 + @atom:1070 28.086 + @atom:1071 28.086 + @atom:1072 28.086 + @atom:1073 15.999 + @atom:1074 1.008 + @atom:1075 28.086 + @atom:1076 28.086 + @atom:1077 28.086 + @atom:1078 15.999 + @atom:1079 28.086 + @atom:1080 28.086 + @atom:1081 28.086 + @atom:1082 28.086 + @atom:1083 28.086 + @atom:1084 28.086 + @atom:1096 12.011 + @atom:1097 1.008 + @atom:1098 12.011 + @atom:1099 1.008 + @atom:1100 18.998 + @atom:1101 35.453 + @atom:1102 79.904 + @atom:1103 126.905 + @atom:1106 6.941 + @atom:1107 22.990 + @atom:1108 39.098 + @atom:1109 85.468 + @atom:1110 132.905 + @atom:1111 24.305 + @atom:1112 40.078 + @atom:1113 87.620 + @atom:1114 137.327 + @atom:1120 12.011 + @atom:1121 12.011 + @atom:1122 12.011 + @atom:1123 12.011 + @atom:1124 1.008 + @atom:1125 14.007 + @atom:1126 12.011 + @atom:1127 14.007 + @atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } + replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } + replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } + replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } + replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } + replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } + replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } + replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } + replace{ @atom:761 @atom:761_bON_aON_dON_iON } + replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } + replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } + replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } + replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } + replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } + replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } + replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } + replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } + replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } + replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } + replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } + replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } + replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } + replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } + replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } + replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } + replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } + replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } + replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } + replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } + replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } + replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } + replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } + replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } + replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } + replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } + replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } + replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } + replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } + replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } + replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } + replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } + replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } + replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } + replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } + replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } + replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } + replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } + replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } + replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } + replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } + replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } + replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } + replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } + replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } + replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } + replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } + replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } + replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } + replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } + replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } + replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } + replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } + replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } + replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } + replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } + replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } + replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } + replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } + replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } + replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } + replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } + replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } + replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } + replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } + replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } + replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } + replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } + replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } + replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } + replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } + replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } + replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } + replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } + replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } + replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } + replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } + replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } + replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } + replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } + replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } + replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } + replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } + replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } + replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } + replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } + replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } + replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } + replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } + replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } + replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } + replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } + replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } + replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } + replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } + replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } + replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } + replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } + replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } + replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } + replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } + replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } + replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } + replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } + replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } + replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } + replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } + replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } + replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } + replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } + replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } + replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } + replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } + replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } + replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } + replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } + replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } + replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } + replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } + replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } + replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } + replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } + replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } + replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } + replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } + replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } + replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } + replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } + replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } + replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } + replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } + replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } + replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } + replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } + replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } + replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } + replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } + replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } + replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } + replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } + replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } + replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } + replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } + replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } + replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } + replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } + replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } + replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } + replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_NT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_NT_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_N~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_N~_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* 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@atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + 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@atom:*_b*_aCH*_d*_i* + @angle:CD_CA_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CB_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CC_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_CD_CC @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CD_CD_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_CD_CN @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CD_CN_NA @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CD_C~_CD @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CD_C~_OH @atom:*_b*_aCD*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CE_N§_CH @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CE_N§_CT @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CE_N§_H~ @atom:*_b*_aCE*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CF_CC_NA @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CF_CF_CF @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:CF_CF_F~ @atom:*_b*_aCF*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CF_NB_CP @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CF_NB_CR @atom:*_b*_aCF*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_CC_NA @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CG_CC_NB @atom:*_b*_aCG*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CG_NA_CN @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CG_NA_CP @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CG_NA_CR @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CG_NA_H~ @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_C2_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C2_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C2_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C2_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C2_SH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CH_C2_S~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CH_C7_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_C7_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C7_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_C8_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_C8_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CA_CA @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* + @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT 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@angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* + @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* + 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@atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_Si_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_Si_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_Si_OS @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:H~_Si_Si @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:I~_Si_CT @atom:*_b*_aI~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_N=_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_N=_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_N=_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_N=_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_N=_N= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:LP_NB_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_NB_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* + @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_OA_CR 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@atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ 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@dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* 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@dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* 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@atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16.lt new file mode 100644 index 00000000..bbd19f0e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16.lt @@ -0,0 +1,93 @@ +# This example looks complicated because I split the +# hexadecane molecule into individual CH2 and CH3 monomers. +# +# I defined it this way so that you can easily modify +# it to change the length of the alkane chain. + + +import "oplsaa.lt" # load the "OPLSAA" force-field information +import "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + + + +Polyethylene16 inherits OPLSAA { + + + + # (Note: Normally I put "create_var {$mol}" at the beginning of a polymer. + # But I did not include "create_var {$mol}" here because I want all of + # the atoms in the entire parent molecule (Polyethylene16Star12) to share + # the same molecule-ID, not just this individual polymer.) + + + + # Now create an array of 16 "CH2" objects distributed along the X axis + + monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) + + # Each monomer is rotated 180 degrees with respect to the previous + # monomer, and then moved 1.2533223 Angstroms down the X axis. + + # ---- Now, modify the ends: --- + # Delete the CH2 groups at the end of the chain, and replace it with CH3. + + delete monomers[15] + + monomers[15] = new CH3 + + # Move the CH3 group to the correct location at the end of the chain: + + monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) + # Note: 18.7998345 = (16-1) * 1.2533223 + + + # Now add a list of bonds connecting the carbon atoms together: + + write('Data Bond List') { + $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c + $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c + $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c + $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c + $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c + $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c + $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c + $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c + $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c + $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c + $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c + $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c + $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c + $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c + $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c + } + +} # Polyethylene16 + + +########################## NOTES ############################ +### (scratchwork calculations for the atomic coordinates) ### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163316030377 +# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 +# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 +############################################################ +# Polyethylene16 is frequently called "hexadecane". +# However hexadecane has 16 carbon atoms: CH3-(CH2)^14-CH3. +# +# However Polyethylene16 was defined as (CH2)^15-CH3. +# Only one end of Polyethylene16 was capped with a CH3group. +# This was done to allow you to add another bond to the other +# end of the polymer so you can attach it to something else.) +# If you prefer, you could start with hexadecane and delete +# monomer[0] and then replace it with CH2group again. But +# I thought that defining everything from scratch is easier.) +# +# You can download the "hexadecane.lt" file here: +# https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt +############################################################ + diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16_star12.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16_star12.lt new file mode 100644 index 00000000..86d6357a --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/polyethylene16_star12.lt @@ -0,0 +1,76 @@ +import "polyethylene16.lt" # define "Polyethylene16" + + + +Polyethylene16Star12 inherits OPLSAA { + + # optional:force all monomers to share the same molecule-ID + + create_var {$mol} + + # Define a central atom, to which the 3 polymers will be attached: + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:center $mol @atom:Center 0.0 0.0 0.0 0.0 + } + + # Suppose that you want this central atom to be a large atom. + # (Perhaps it represents a larger structure that you do not want + # to bother modeling explicitly, like a small crystal. See below.) + # Because this atom is NOT defined in the OPLSAA force field, + # we must define the properties of this new atom type ("Center"). + # We can make its mass and radius as large as we like. + # (But keep in mind, large particles will slow down the simulation.) + + write_once("Data Masses") { + @atom:Center 500.0 # Center atom's mass + } + + # Van der Waals (Lennard Jones) parameters for "Center": + # atom-type1 atom-type2 epsilon sigma(diameter) + write_once("In Settings") { + pair_coeff @atom:Center @atom:Center 0.01000 6.0000 + } + + # Instantiate 12 copies of the polymer: + + polys = new Polyethylene16.move(6.0,0,0) [12].rot(30,0,0,1) + + # Bond them to the "center" atom: + + write('Data Bonds') { + $bond:b1 @bond:CenBond $atom:center $atom:polys[0]/monomers[0]/c + $bond:b2 @bond:CenBond $atom:center $atom:polys[1]/monomers[0]/c + $bond:b3 @bond:CenBond $atom:center $atom:polys[2]/monomers[0]/c + $bond:b4 @bond:CenBond $atom:center $atom:polys[3]/monomers[0]/c + $bond:b5 @bond:CenBond $atom:center $atom:polys[4]/monomers[0]/c + $bond:b6 @bond:CenBond $atom:center $atom:polys[5]/monomers[0]/c + $bond:b7 @bond:CenBond $atom:center $atom:polys[6]/monomers[0]/c + $bond:b8 @bond:CenBond $atom:center $atom:polys[7]/monomers[0]/c + $bond:b9 @bond:CenBond $atom:center $atom:polys[8]/monomers[0]/c + $bond:b10 @bond:CenBond $atom:center $atom:polys[9]/monomers[0]/c + $bond:b11 @bond:CenBond $atom:center $atom:polys[10]/monomers[0]/c + $bond:b12 @bond:CenBond $atom:center $atom:polys[11]/monomers[0]/c + } + + # Define the properties of this bond type + # (since it is not in the OPLSAA force field) + # bond-type K r0(must be larger than atom radius) + write_once("In Settings") { + bond_coeff @bond:CenBond 100.0 6.0 + } +} + +# NOTE: +# If you want to replace the central atom with a larger metalic crystal, +# there's an example of a metalic crystal in moltemplate format here: +# https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain +# By default, the crystal will have a rectangular or parallelepiped shape, +# unless you discard the atoms on the corners (using the "delete" command). +# You will probably want to make the metal crystal rigid (using fix rigid). +# (I recommend using fix rigid.) +# Otherwise, you will have to convert the metalic force-field parameters to be +# compatible with the OPLSA units ("units real"), and use a "hybrid" pair style +# (because force fields for metals do not use lennard-jones pairwise forces). diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/system.lt new file mode 100644 index 00000000..e54a2cdf --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/system.lt @@ -0,0 +1,18 @@ +import "polyethylene16_star12.lt" + +# Periodic boundary conditions: +# (You should eventually change the size of this box) +write_once("Data Boundary") { + -75.0 75.0 xlo xhi + -75.0 75.0 ylo yhi + -30.0 30.0 zlo zhi +} + +star1 = new Polyethylene16Star12.move(42.0,0,0) +star2 = new Polyethylene16Star12.move(42.0,0,0).rot(72.0,0,0,1).move(0,0,5) +star3 = new Polyethylene16Star12.move(42.0,0,0).rot(144.0,0,0,1).move(0,0,15) +star4 = new Polyethylene16Star12.move(42.0,0,0).rot(216.0,0,0,1).move(0,0,20) +star5 = new Polyethylene16Star12.move(42.0,0,0).rot(288.0,0,0,1).move(0,0,25) + +# Note you can accomplish the same thing using: +# stars = new Polyethylene16Star12.move(42.0,0,0) [5].rot(72.0,0,0,1).move(0,0,5) diff --git a/examples/all_atom/force_field_OPLSAA/star_polymer/run.in.nvt b/examples/all_atom/force_field_OPLSAA/star_polymer/run.in.nvt new file mode 100644 index 00000000..a1fba68e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/star_polymer/run.in.nvt @@ -0,0 +1,43 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system.data + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + +# Optional: It's a good idea to minimize the system beforehand: +dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz +minimize 1.0e-5 1.0e-7 100000 400000 +undump 1 + +timestep 1.0 # (2.0 might also work. Haven't tried.) + +# Note: You might want to use fix balance since this is an imhomogenous system + +dump 1 all custom 200 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 50 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.md b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.md new file mode 100644 index 00000000..e36d8d6d --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.md @@ -0,0 +1,60 @@ +Methane, water mixture +==================== +This example contains a mixture of water(SPCE) and methane. The methane molecules use OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The methane molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and methane molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* + + +## Details + +The methane molecules in this example use the OPLSAA force-field. This means that the database of force-field parameters in the [oplsaa.lt file](../../../../moltemplate/force_fields/oplsaa.lt) will be used to generate angles, dihedrals, and impropers. The [methane.lt file](moltemplate_files/methane.lt) contains these lines which refer to OPLSAA: +``` +import "oplsaa.lt" +Methane inherits OPLSAA { ... } # (see "methane.lt") +``` +However the "SPCE" (water) molecules does NOT use a database to look up the force-field parameters for this tiny molecule. Instead, the [spce.lt file](moltemplate_files/spce.lt) declares all of the angle interactions, atom properties and force-field parameters for water explicitly. (Consequently, it makes no mention of "OPLSAA".) + +### Instructions + +More detailed instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +1) To build the files which LAMMPS needs, follow the instructions in: +[README_setup.sh](README_setup.sh) + +2) To run LAMMPS with these files, follow these instructions: +[README_run.sh](README_run.sh) + +(The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) + + +### Customizing atomic charges + + +LAMMPS provides two different methods to specify atomic charges: +1) Specify charges in a DATA file (eg "system.data") +2) Specify them using "set" commands + +This is a complicated example because *both* methods were used. +This is because some of the atoms use the OPLSAA force field, and others do not. + +Since the SPC/E water molecules do *not* use the OPLSAA +force field, their charges are specified in the ordinary way +(ie. in the "Data Atoms" section of the +["spce.lt"](moltemplate_files/spce.lt) file). +(After running moltemplate.sh, this information will be written to the +"Atoms" section of the "system.data" file created by moltemplate.) + +However the charges of atoms belonging to molecules that use the OPLSAA force +field (such as methane, in this example) are determined by their @atom types +*(according to a lookup table located at the beginning of the +["oplsaa.lt"](../../../moltemplate/force_fields/oplsaa.lt) file)*. +After running moltemplate.sh, this information will be written to the +the "system.in.charges" file created by moltemplate. +For these OPLSAA atom types, we never bother to specify their charges in +the "Data Atoms" section. The information in the "system.in.charges" +file overrides it, since LAMMPS reads it after reading the "system.data" file. +(See the ["run.in.nvt"](run.in.nvt) file for details.) + +**This can be overridden.** +See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) +for instructions how to customize atomic charges. + diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh new file mode 100755 index 00000000..90228c6c --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh @@ -0,0 +1,11 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh + +# (Note: Removing unecessary atom types will make it easier to visualize the +# simulation in VMD.) diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh new file mode 100755 index 00000000..096c648e --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh new file mode 100755 index 00000000..195368ed --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh @@ -0,0 +1,50 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + # This was the original (simple) way to run moltemplate: + # moltemplate.sh system.lt <-- COMMENTING OUT + # Instead, this is the recommended way to run moltemplate with OPLSAA: + + moltemplate.sh system.lt -report-duplicates bytype __ + + # (The optional "-report-duplicates bytype __" arguments check to make + # sure that there was no ambiguity in the dihedrals that were generated. + # This is an issue with OPLSAA. If there was, then moltemplate will create + # a file named "warning_duplicate_dihedrals.txt".) + # + # (Note: You can also check for missing angle,dihedral params this way:) + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + + # Optional: + rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. + + # Optional: + # If any warnings were generated, move them to the parent folder + # (so they get noticed). + mv -f warning*.txt ../ 2> /dev/null + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt new file mode 100644 index 00000000..a3e3ed62 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt new file mode 100644 index 00000000..5858fee0 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt @@ -0,0 +1,31 @@ +import "oplsaa.lt" + +# file used to generate "oplsaa.lt". + +# atom 138 CH4 all-atom C: methane mod 1/2020 +# atom 140 H all-atom H: alkanes + +Methane inherits OPLSAA { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:c $mol:. @atom:138 0.0 0.000000 0.000000 0.000000 + $atom:h1 $mol:. @atom:140 0.0 0.000000 0.000000 1.089000 + $atom:h2 $mol:. @atom:140 0.0 1.026719 0.000000 -0.363000 + $atom:h3 $mol:. @atom:140 0.0 -0.513360 -0.889165 -0.363000 + $atom:h4 $mol:. @atom:140 0.0 -0.513360 0.889165 -0.363000 + } + + # Charges will be assigned by OPLSAA2008, so we leave them 0.0 here. + # + # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. + # The "." simply means this molecule is not a part of a larger molecule.) + + write('Data Bond List') { + $bond:ch1 $atom:c $atom:h1 + $bond:ch2 $atom:c $atom:h2 + $bond:ch3 $atom:c $atom:h3 + $bond:ch4 $atom:c $atom:h4 + } + +} # Methane diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt new file mode 100644 index 00000000..2fb0f19b --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa.lt @@ -0,0 +1,10381 @@ +# This file was generated automatically using: +# oplsaa2lt.py --name OPLSAA --out oplsaa.lt --par ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2023_original_format/Jorgensen_et_al-2023-The_Journal_of_Physical_Chemistry_B.sup-3.sb + +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions. +# (By default, this information in this file comes from this paper: +# https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 +# However that might not be true if custom "oplsaa.par" and "oplsaa.sb" +# files were used when generating this file.) +# +# USAGE: You can create molecules using this force-field this way: +# +# import "oplsaa.lt" +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 +# $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 +# : +# } +# } +# +# The atom charge in your molecule definition are ignored here and can be set +# to 0.0. (Charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. https://docs.lammps.org/set.html + + # NOTE1: the commented blocks that you'll find are copied as found in the + # original FF-file, so they don't respect the format/syntax used here + # (I thought some of them could be useful anyway, so I kept them here) + + # NOTE2: I tried to maintain the same two-letter 'general' types as from + # the original FF file. However, some changes had to be made to comply + # to the inner functioning of moltemplate. Such changes were: + # + # C: --> C° + # C$ --> C^ + # N$ --> N^ + # O$ --> O^ + # C# --> C| + # N* --> N§ + # C(O) --> C⟮ + + # NOTE3: The original FF file had types for different water models, + # but it was missing the relevant bonded interactions; therefore, I + # skipped the water types from the original FF, and hardcoded some simple + # water models, with the relevant bonded parameters + + # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, + # the user is invited to read the proper sections in the LAMMPS user manual + # to properly understand how to setup a simulation with the desided model. + # As for OPC, it seems it could be implemented in LAMMPS similarly to the + # TIP4P model (where OM distance should be 0.1594 angstrom). + + + write_once("In Charges") { + set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J + set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. + set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set + set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. + set type @atom:5 charge 0.000 # B - B~ | + set type @atom:6 charge 0.000 # C - C~ | + set type @atom:7 charge 0.000 # N - N~ | + set type @atom:8 charge 0.000 # O - O~ | + set type @atom:9 charge 0.000 # F - F~ | + set type @atom:10 charge 0.000 # Ne - Ne | + set type @atom:11 charge 0.000 # Na - Na | + set type @atom:12 charge 0.000 # Mg - Mg | + set type @atom:13 charge 0.000 # Al - Al | + set type @atom:14 charge 0.000 # Si - Si | + set type @atom:15 charge 0.000 # P - P~ | + set type @atom:16 charge 0.000 # S - S~ | + set type @atom:17 charge 0.000 # Cl - Cl | + set type @atom:18 charge 0.000 # Ar - Ar | + set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe + set type @atom:35 charge 0.000 # Br - Br | + set type @atom:53 charge 0.000 # I - I~ | + # + # This file contains the non-bonded and torsional parameters that have been + # published for the OPLS-AA force field and other unpublished parameters. + # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, + # J. Am. Chem. Soc. 118, 11225-11236 (1996). + # + # New Alkane Parameters - OPLS/2020 - also see 711-716 + # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. + # J. Phys. Chem. B 2022, 126, 5896-5907. + set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes + set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes + set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes + set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes + set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes + set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes + set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene + set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + # Types 66-134 include UA parameters for + # stored solvent models for BOSS and + # should not be removed. + set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) + set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE + set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES + set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE + set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE + set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES + set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES + set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE + set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES + set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom + set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE + set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE + set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) + set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " + set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " + set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " + set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:83 charge -0.450 # S - SH | S IN RSH " + set type @atom:84 charge -0.470 # S - S~ | S IN RSR " + set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " + set type @atom:86 charge 0.235 # H - HS | H IN H2S " + set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " + set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " + set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " + set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " + set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " + set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " + set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " + set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) + set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " + set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " + set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM + set type @atom:101 charge 0.000 # He - He | Helium - " " + set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) + set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, + set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) + set type @atom:105 charge 0.000 # Xe - Xe | Xe - " + set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL + set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL + set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA + set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " + set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " + set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 + set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 + set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) + set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 + set type @atom:122 charge 0.248 # C - CT | C CCl4 + set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 + set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished + set type @atom:125 charge -0.459 # O - OY | DMSO + set type @atom:126 charge 0.160 # C - C3 | DMSO + set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA + set type @atom:128 charge 0.340 # H - H~ | Ammonia + set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom + set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom + set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. + set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF + # ALL-ATOM PARAMETERS below here + # 135 - 140 are old OPLS-AA alkane parameters + set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes + set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes + set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes + set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 + set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes + set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes + set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom + set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom + set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom + set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom + # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 + set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 + set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " + set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) + set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene + set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene + set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also + set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) + set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " + set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl + set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols + set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols + set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol + set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols + set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols + set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 + set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 + set type @atom:165 charge 0.000 # C - CA | Cipso in styrene + set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all + set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H + set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 + set type @atom:169 charge -0.700 # O - OH | O: diols + set type @atom:170 charge 0.435 # H - HO | H(O): diols + set type @atom:171 charge -0.730 # O - OH | O: triols + set type @atom:172 charge 0.465 # H - HO | H(O): triols + set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols + set type @atom:174 charge 0.205 # C - CT | C(HROH): " + set type @atom:175 charge 0.265 # C - CT | C(R2OH): " + set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 + set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 + set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also + set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 + set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 + set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether + set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether + set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether + set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether + set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 + set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 + set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal + set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal + set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O + set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O + set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH + set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH + set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO + set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO + set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH + set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH + set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO + set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH + set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 + set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) + set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) + set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L + set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L + set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) + set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) + set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols + set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols + set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols + set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L + set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L + set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L + set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L + set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides + set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides + set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides + set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides + set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol + set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols + set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols + set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols + set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles + set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L + set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) + set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA + set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA + set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 + set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) + set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole + set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide + set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide + set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone + set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde + set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone + set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide + set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides + set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use + set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. + set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. + set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: + set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 + set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide + set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide + set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide + set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide + set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) + set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) + set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea + set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem + set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) + set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea + set type @atom:251 charge -0.490 # N - N~ | N in imide + set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide + set type @atom:253 charge -0.420 # O - O~ | O in imide + set type @atom:254 charge 0.370 # H - H~ | H(N) in imide + set type @atom:255 charge 0.060 # H - HC | H(C) in formimide + set type @atom:256 charge -0.120 # C - CT | C in CH3 imide + set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide + set type @atom:258 charge 0.000 # C - CT | C in R2CH imide + set type @atom:259 charge 0.060 # C - CT | C in R3C imide + set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano + set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile + set type @atom:262 charge -0.430 # N - NZ | N benzonitrile + set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene + set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene + set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide + set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide + set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid + set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is + set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 + set type @atom:270 charge 0.450 # H - HO | H in CCOOH + set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate + set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate + set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion + set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion + set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion + set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion + set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use + set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 + set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide + set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use + set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 + set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide + set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA + set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY + set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO + set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ + set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " + set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions + set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, + set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 + set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ + set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly + set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. + set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ + set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO + set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO + set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R + set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion + set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion + set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 + set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 + set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ + set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR + set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR + set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium + set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium + set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium + set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG + set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) + set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) + set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- + set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine + set type @atom:313 charge -0.85 # N - N2 | DAP N-amine + set type @atom:314 charge 0.37 # H - H~ | DAP H-amine + set type @atom:315 charge -0.15 # C - CA | DAP C3 + set type @atom:316 charge 0.10 # H - HA | DAP H3 + set type @atom:317 charge -0.04 # C - CA | DAP C4 + set type @atom:318 charge 0.10 # H - HA | DAP H4 + set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside + set type @atom:320 charge 0.50 # C - C~ | Uracil C2 + set type @atom:321 charge -0.51 # N - NA | Uracil N3 + set type @atom:322 charge 0.45 # C - C~ | Uracil C4 + set type @atom:323 charge -0.07 # C - CM | Uracil C5 + set type @atom:324 charge 0.08 # C - CM | Uracil C6 + set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 + set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 + set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 + set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 + set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 + set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine + set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 + set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 + set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside + set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 + set type @atom:335 charge -0.54 # N - NC | Cytosine N3 + set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base + set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: + set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) + set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 + set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 + set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 + set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 + set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 + set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 + set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 + set type @atom:346 charge -0.53 # N - NC | Adenine N1 + set type @atom:347 charge 0.22 # C - CQ | Adenine C2 + set type @atom:348 charge -0.55 # N - NC | Adenine N3 + set type @atom:349 charge 0.38 # C - CB | Adenine C4 + set type @atom:350 charge 0.15 # C - CB | Adenine C5 + set type @atom:351 charge 0.44 # C - CA | Adenine C6 + set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine + set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine + set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for + set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside + set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 + set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 + set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 + set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine + set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine + set type @atom:361 charge -0.56 # N - NA | Guanine N1 + set type @atom:362 charge 0.46 # C - CA | Guanine C2 + set type @atom:363 charge -0.51 # N - NC | Guanine N3 + set type @atom:364 charge 0.34 # C - CB | Guanine C4 + set type @atom:365 charge 0.12 # C - CB | Guanine C5 + set type @atom:366 charge 0.52 # C - C~ | Guanine C6 + set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 + set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 + set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 + set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 + set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 + set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 + set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 + set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 + set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 + set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 + set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. + set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 + set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. + set type @atom:380 charge 0.66 # C - CA | CytH+ C4 + set type @atom:381 charge -0.06 # C - CM | CytH+ C5 + set type @atom:382 charge 0.10 # C - CM | CytH+ C6 + set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 + set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 + set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 + set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 + set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 + set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 + set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 + set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 + set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 + set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 + set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion + set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA + set type @atom:395 charge -0.430 # O - OS | O " see 440 + set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA + set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine + set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative + set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive + # + set type @atom:400 charge -1.0 # F - F~ | F- + set type @atom:401 charge -1.0 # Cl - Cl | Cl- + set type @atom:402 charge -1.0 # Br - Br | Br- + set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: + set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen + set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) + set type @atom:407 charge 1.0 # Na - Na | Na+ + set type @atom:408 charge 1.0 # K - K~ | K+ + set type @atom:409 charge 1.0 # Rb - Rb | Rb+ + set type @atom:410 charge 1.0 # Cs - Cs | Cs+ + # Old ion parameters: + # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) + # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) + # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) + # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) + # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) + # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) + # 406 03 Li 1.00 2.126452 0.018279 Li+ + # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation + # 408 19 K 1.00 4.934628 0.000328 K+ parameters: + # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) + # 410 55 Cs 1.00 6.715999 0.000081 Cs+ + set type @atom:411 charge 2.00 # Mg - Mg | Mg++ + set type @atom:412 charge 2.00 # Ca - Ca | Ca++ + set type @atom:413 charge 2.00 # Sr - Sr | Sr++ + set type @atom:414 charge 2.00 # Ba - Ba | Ba++ + # + set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate + set type @atom:416 charge 0.10 # H - HC | H in CH3S- + set type @atom:417 charge -0.90 # S - SH | S in CH3S- + set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide + set type @atom:419 charge 0.06 # H - HC | H in CH3O- + set type @atom:420 charge -0.98 # O - OH | O in CH3O- + set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- + set type @atom:422 charge 0.19 # H - HC | H in CH2CN- + set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, + set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) + set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- + set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- + set type @atom:427 charge -1.31 # N - NC | N in CH3NH- + set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- + set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- + set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- + set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- + set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- + set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- + set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A + set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) + set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) + set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A + set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate + set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) + set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- + set type @atom:441 charge -0.92 # O - O2 | O= in " + set type @atom:442 charge -0.60 # O - OS | O in " dimethyl + set type @atom:443 charge 0.30 # C - CT | C in " phosphate + set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG + set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- + set type @atom:446 charge -1.12 # O - O2 | O= in " + set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate + set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG + set type @atom:449 charge -0.10 # H - HC | H in " + set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- + set type @atom:451 charge -0.97 # O - O2 | O= in " + set type @atom:452 charge -0.63 # O - OS | O in " methyl + set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate + set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG + set type @atom:455 charge -0.51 # C - CT | C(P) " + set type @atom:456 charge 0.08 # H - HC | H(CP) " + set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate + set type @atom:458 charge 0.32 # C - CT | C(O) " " + set type @atom:459 charge 0.02 # H - HC | H(CO) " " + set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate + set type @atom:461 charge -0.47 # C - CT | C(P) " " + set type @atom:462 charge 0.12 # H - HC | H(CP) " " + set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 + set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate + set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use + set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) + set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - + set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 + set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters + set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid + set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester + set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester + set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester + set type @atom:474 charge 1.48 # S - SY | S in sulfonamide + set type @atom:475 charge -0.68 # O - OY | O in sulfonamide + set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide + set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide + set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide + set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide + set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide + set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide + set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide + set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide + set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide + set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide + set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide + set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide + set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide + set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide + set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester + set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester + set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester + set type @atom:493 charge 1.374 # S - SY | S in sulfone + set type @atom:494 charge -0.687 # O - OY | O in sulfone + set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom + set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom + set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom + set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide + set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide + set type @atom:500 charge 0.075 # C - CS | CG in TRP + set type @atom:501 charge -0.055 # C - CB | CD C in TRP + set type @atom:502 charge 0.130 # C - CN | CE C in TRP + set type @atom:503 charge -0.570 # N - NA | NE in TRP + set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP + set type @atom:505 charge -0.005 # C - CT | CB in HIS + set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE + set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE + set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE + set type @atom:509 charge 0.385 # C - CR | CE1 in HIP + set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP + set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE + set type @atom:512 charge -0.540 # N - NA | N in HIP + set type @atom:513 charge 0.460 # H - H~ | H on N in HIP + set type @atom:514 charge -0.115 # C - CW | CD1 in TRP + set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene + set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene + set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR + set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR + set type @atom:519 charge 0.000 # C - C! | biphenyl C1 + set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* + set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG + set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges + set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for + set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 + set type @atom:525 charge 0.155 # H - HA | H2 in pyridine + set type @atom:526 charge 0.065 # H - HA | H3 in pyridine + set type @atom:527 charge -0.468 # N - NC | N in pyrazine + set type @atom:528 charge 0.192 # C - CA | C in pyrazine + set type @atom:529 charge 0.042 # H - HA | H in pyrazine + set type @atom:530 charge -0.839 # N - NC | N in pyrimidine + set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine + set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine + set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine + set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine + set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine + set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine + set type @atom:537 charge -0.331 # N - NC | N in pyridazine + set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine + set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine + set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine + set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine + set type @atom:542 charge -0.239 # N - NA | N in pyrrole + set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole + set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole + set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole + set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole + set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole + set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole + set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole + set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole + set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole + set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole + set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole + set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole + set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole + set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole + set type @atom:557 charge -0.257 # N - NA | N1 in imidazole + set type @atom:558 charge 0.275 # C - CR | C2 in imidazole + set type @atom:559 charge -0.563 # N - NB | N3 in imidazole + set type @atom:560 charge 0.185 # C - CV | C4 in imidazole + set type @atom:561 charge -0.286 # C - CW | C5 in imidazole + set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole + set type @atom:563 charge 0.078 # H - HA | H2 in imidazole + set type @atom:564 charge 0.075 # H - HA | H4 in imidazole + set type @atom:565 charge 0.187 # H - HA | H5 in imidazole + set type @atom:566 charge -0.190 # O - OA | O in furan + set type @atom:567 charge -0.019 # C - CW | C2 in furan + set type @atom:568 charge -0.154 # C - CS | C3 in furan + set type @atom:569 charge 0.142 # H - HA | H2 in furan + set type @atom:570 charge 0.126 # H - HA | H3 in furan + set type @atom:571 charge -0.257 # O - OS | O in oxazole + set type @atom:572 charge 0.511 # C - CR | C2 in oxazole + set type @atom:573 charge -0.590 # N - NB | N in oxazole + set type @atom:574 charge 0.169 # C - CV | C4 in oxazole + set type @atom:575 charge -0.148 # C - CW | C5 in oxazole + set type @atom:576 charge 0.043 # H - HA | H2 in oxazole + set type @atom:577 charge 0.091 # H - HA | H4 in oxazole + set type @atom:578 charge 0.181 # H - HA | H5 in oxazole + set type @atom:579 charge -0.122 # O - OS | O in isoxazole + set type @atom:580 charge -0.413 # N - NB | N in isoxazole + set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole + set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole + set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole + set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole + set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole + set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole + set type @atom:587 charge -0.500 # N - NA | N1 in indole + set type @atom:588 charge 0.001 # C - CW | C2 in indole + set type @atom:589 charge -0.390 # C - CS | C3 in indole + set type @atom:590 charge -0.270 # C - CA | C4 in indole + set type @atom:591 charge -0.127 # C - CA | C5 in indole + set type @atom:592 charge -0.108 # C - CA | C6 in indole + set type @atom:593 charge -0.258 # C - CA | C7 in indole + set type @atom:594 charge 0.220 # C - CW | C8 in indole + set type @atom:595 charge 0.225 # C - CS | C9 in indole + set type @atom:596 charge 0.376 # H - H~ | H1 in indole + set type @atom:597 charge 0.147 # H - HA | H2 in indole + set type @atom:598 charge 0.172 # H - HA | H3 in indole + set type @atom:599 charge 0.155 # H - HA | H4 in indole + set type @atom:600 charge 0.107 # H - HA | H5 in indole + set type @atom:601 charge 0.110 # H - HA | H6 in indole + set type @atom:602 charge 0.140 # H - HA | H7 in indole + set type @atom:603 charge -0.694 # N - NC | N1 in quinoline + set type @atom:604 charge 0.425 # C - CA | C2 in quinoline + set type @atom:605 charge -0.359 # C - CA | C3 in quinoline + set type @atom:606 charge -0.008 # C - CA | C4 in quinoline + set type @atom:607 charge -0.197 # C - CA | C5 in quinoline + set type @atom:608 charge -0.112 # C - CA | C6 in quinoline + set type @atom:609 charge -0.070 # C - CA | C7 in quinoline + set type @atom:610 charge -0.307 # C - CA | C8 in quinoline + set type @atom:611 charge 0.563 # C - CA | C9 in quinoline + set type @atom:612 charge -0.051 # C - CA | C10 in quinoline + set type @atom:613 charge 0.028 # H - HA | H2 in quinoline + set type @atom:614 charge 0.146 # H - HA | H3 in quinoline + set type @atom:615 charge 0.119 # H - HA | H4 in quinoline + set type @atom:616 charge 0.133 # H - HA | H5 in quinoline + set type @atom:617 charge 0.113 # H - HA | H6 in quinoline + set type @atom:618 charge 0.114 # H - HA | H7 in quinoline + set type @atom:619 charge 0.157 # H - HA | H8 in quinoline + set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) + set type @atom:621 charge 0.679 # C - CQ | C2 in purine + set type @atom:622 charge -0.788 # N - NC | N3 in purine + set type @atom:623 charge 0.736 # C - CB | C4 in purine + set type @atom:624 charge 0.038 # C - CB | C5 in purine + set type @atom:625 charge 0.343 # C - CA | C6 in purine + set type @atom:626 charge -0.642 # N - NB | N7 in purine + set type @atom:627 charge 0.452 # C - CR | C8 in purine + set type @atom:628 charge -0.682 # N - NA | N9 in purine + set type @atom:629 charge 0.024 # H - HA | H2 in purine + set type @atom:630 charge 0.101 # H - HA | H6 in purine + set type @atom:631 charge 0.086 # H - HA | H8 in purine + set type @atom:632 charge 0.413 # H - H~ | H9 in purine + set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L + set type @atom:634 charge 0.242 # C - CR | C2 in thiazole + set type @atom:635 charge -0.515 # N - NB | N in thiazole + set type @atom:636 charge 0.228 # C - CV | C4 in thiazole + set type @atom:637 charge -0.299 # C - CW | C5 in thiazole + set type @atom:638 charge 0.101 # H - HA | H2 in thiazole + set type @atom:639 charge 0.068 # H - HA | H4 in thiazole + set type @atom:640 charge 0.205 # H - HA | H5 in thiazole + set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine + set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine + set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine + set type @atom:644 charge 0.130 # C - CA | C5 in serotonin + set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin + set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline + set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline + set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline + set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline + set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline + set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline + set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline + set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline + set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline + set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline + set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline + set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole + set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole + set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole + set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole + set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole + set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole + set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole + set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole + set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole + set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole + set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole + set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole + set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole + set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine + set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine + set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine + set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine + set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine + set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine + set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine + set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine + set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole + set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole + set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan + set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan + set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L + set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine + set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine + set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam + set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 + set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin + set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin + set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole + set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 + set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' + set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 + set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' + set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 + set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' + set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L + set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - + set type @atom:698 charge 4.000 # Th - Th | Th+4 + set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel + set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* + set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges + set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ + set type @atom:703 charge 3.000 # La - La | La+3 + set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - + set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J + set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). + set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) + set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS + set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) + set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS + set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 + set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 + set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 + set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 + set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 + set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 + set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene + set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene + set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene + set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene + set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) + set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) + set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene + set type @atom:725 charge 0.450 # C - CT | CF3 " + set type @atom:726 charge -0.200 # F - F~ | F " + set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes + set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes + set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 + set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene + set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 + set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 + set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene + set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L + set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol + set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine + set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine + set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine + set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine + set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine + set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine + set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine + set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine + set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine + set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine + set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine + set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN + set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG + set type @atom:749 charge -0.620 # N - NY | NE " + set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) + set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) + set type @atom:752 charge 0.550 # C - CA | CZ " " " + set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles + set type @atom:754 charge 0.460 # C - CZ | C IN RCN " + set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN + set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN + set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN + set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN + set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles + set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 + set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 + set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane + set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes + set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane + set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane + set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane + set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 + set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene + set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN + set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine + set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O + set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's + set type @atom:773 charge -0.450 # O - OS | " OS parameters + set type @atom:774 charge 0.210 # C - CT | " C in CH2 + set type @atom:775 charge 0.160 # C - CT | " C in CH + set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 + set type @atom:777 charge 0.030 # H - HC | " H in CH2 + set type @atom:778 charge 0.030 # H - HC | " H in CH + set type @atom:779 charge 0.060 # H - HC | " H in CH3 + set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) + set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ + set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG + set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ + set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ + set type @atom:785 charge 1.3400 # P - P~ | P in PF6- + set type @atom:786 charge -0.3900 # F - F~ | F in PF6- + set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel + set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = + set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate + set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test + set type @atom:791 charge 0.450 # C - CF | CF3 " test + set type @atom:792 charge -0.200 # F - F~ | F " test + set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion + set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R + set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 + set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 + set type @atom:900 charge -0.900 # N - NT | N primary amines + set type @atom:901 charge -0.780 # N - NT | N secondary amines + set type @atom:902 charge -0.630 # N - NT | N tertiary amines + set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 + set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 + set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 + set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 + set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 + set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines + set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines + set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine + set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine + set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine + set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine + set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine + set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline + set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline + set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline + set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines + set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines + set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 + set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 + set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 + set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene + set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H + set type @atom:927 charge 0.020 # C - CT | H3C-C%C + set type @atom:928 charge 0.080 # C - CT | RCH2-C%C + set type @atom:929 charge 0.140 # C - CT | R2CH-C%C + set type @atom:930 charge 0.200 # C - CT | R3C-C%C + set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping + set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping + set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping + set type @atom:934 charge -0.655 # O - OH | O5' by Deping + set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping + set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides + set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside + set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides + set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe + set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) + set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) + set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ + set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ + set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ + set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ + set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran + set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran + set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran + set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran + set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges + set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges + set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges + set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges + set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges + set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative + set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative + set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative + set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative + set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative + set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 + set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " + set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " + set type @atom:964 charge 0.48 # C - CF | CF4 " + set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " + set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene + set type @atom:967 charge 0.150 # H - HC | H in CF2H " + set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative + set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " + set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 + set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 + set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 + set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative + set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative + set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) + set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " + set type @atom:977 charge 0.103 # H - HC | H in RCHBr " + set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative + set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative + set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative + set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative + set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative + set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole + set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole + set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole + set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole + set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide + set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide + set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 + set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 + set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT + set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid + set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid + set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid + set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid + set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid + set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 + set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 + set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 + set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' + set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 + set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' + set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso + set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc + # + # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. + set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 + set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 + set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 + set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site + set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site + # + set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary + set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary + set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary + set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative + set type @atom:1015 charge 0.100 # H - HC | H in RCHI + # + set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site + set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site + set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site + set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site + # + set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide + set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide + set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane + set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide + set type @atom:1027 charge 0.170 # C - CY | CH epoxide + set type @atom:1028 charge 0.200 # C - CY | C epoxide + set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O + set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion + set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea + set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea + set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides + set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use + set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) + set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 + set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R + set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 + set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 + set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide + set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. + set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. + set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide + #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW + set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides + set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) + set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) + set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) + set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) + set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) + set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) + set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) + set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) + set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) + #--------- silicon - wlj unpublished + set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si + set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH + set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 + set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 + set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether + set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " + set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " + set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " + set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " + set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane + set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH + set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH + set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH + set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol + set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol + set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether + set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " + set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " + set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 + set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane + set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane + set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane + set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane + set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 + set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH + set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion + set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion + set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical + set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical + set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide + set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the + set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies + set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for + set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are + set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from + set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. + set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ + set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ + set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ + set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ + set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ + set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ + set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 + set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ + set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium + set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ + set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ + set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion + set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) + set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) + set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) + set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C + set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C + set type @atom:1153 charge 0.150 # H - HC | allene H + set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 + set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR + set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 + set type @atom:1157 charge -0.100 # C - C° | allene C2 + set type @atom:1158 charge 0.200 # C - C° | ketene C2 + set type @atom:1159 charge -0.250 # O - O~ | ketene O + set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide + set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 + set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS + set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L + set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 + set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 + set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 + set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 + set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 + set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 + set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE + set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 + set type @atom:1262 charge -0.6351 # O - OH | OH " + set type @atom:1263 charge 0.4286 # H - HO | HO " + set type @atom:1264 charge -0.2057 # F - F~ | F " + set type @atom:1265 charge 0.0825 # H - HC | H " + set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 + set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane + set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 + set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane + # + set type @atom:9999 charge -0.830 # S - tipO | TIP3P/F water O, long-range Coulombic solver + set type @atom:9998 charge +0.415 # H - tipH | TIP3P/F water H, long-range Coulombic solver + set type @atom:9997 charge 0.00 # S - tipO | TIP4P water O, long-range Coulombic solver + set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver + set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver + set type @atom:9994 charge 0.00 # S - tipO | TIP5P water O, long-range Coulombic solver + set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver + set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver + set type @atom:9991 charge -0.820 # S - spcO | SPC water O + set type @atom:9989 charge -0.8476 # S - spcO | SPC/E water O + set type @atom:9990 charge +0.410 # H - spcH | SPC water H + set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H + set type @atom:9987 charge 0.00 # S - opcO | OPC water O + set type @atom:9986 charge +0.679142 # H - opcH | OPC water H + set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E + } # (end of atom partial charges) + + + write_once("Data Masses") { + @atom:1 1.008 + @atom:2 4.003 + @atom:3 6.941 + @atom:4 9.012 + @atom:5 10.811 + @atom:6 12.011 + @atom:7 14.007 + @atom:8 15.999 + @atom:9 18.998 + @atom:10 20.179 + @atom:11 22.990 + @atom:12 24.305 + @atom:13 26.982 + @atom:14 28.086 + @atom:15 30.974 + @atom:16 32.065 + @atom:17 35.453 + @atom:18 39.948 + @atom:20 20.179 + @atom:35 79.904 + @atom:53 126.905 + @atom:54 12.011 + @atom:55 12.011 + @atom:56 12.011 + @atom:57 12.011 + @atom:58 12.011 + @atom:59 12.011 + @atom:60 1.008 + @atom:61 12.011 + @atom:62 12.011 + @atom:63 12.011 + @atom:64 12.011 + @atom:66 12.011 + @atom:67 12.011 + @atom:68 12.011 + @atom:69 12.011 + @atom:70 12.011 + @atom:71 12.011 + @atom:72 12.011 + @atom:73 12.011 + @atom:74 12.011 + @atom:75 12.011 + @atom:76 12.011 + @atom:77 12.011 + @atom:78 15.999 + @atom:79 1.008 + @atom:80 12.011 + @atom:81 12.011 + @atom:82 32.065 + @atom:83 32.065 + 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@atom:1128 12.011 + @atom:1151 12.011 + @atom:1152 12.011 + @atom:1153 1.008 + @atom:1154 12.011 + @atom:1155 12.011 + @atom:1156 12.011 + @atom:1157 12.011 + @atom:1158 12.011 + @atom:1159 15.999 + @atom:1160 12.011 + @atom:1161 15.999 + @atom:1200 12.011 + @atom:1233 32.065 + @atom:1234 12.011 + @atom:1235 14.007 + @atom:1236 12.011 + @atom:1237 12.011 + @atom:1239 1.008 + @atom:1240 1.008 + @atom:1260 12.011 + @atom:1261 12.011 + @atom:1262 15.999 + @atom:1263 1.008 + @atom:1264 18.998 + @atom:1265 1.008 + @atom:1268 12.011 + @atom:1269 12.011 + @atom:1270 12.011 + @atom:1271 12.011 + @atom:9999 32.065 + @atom:9998 1.008 + @atom:9997 32.065 + @atom:9996 1.008 + @atom:9995 0.00000000000000001 + @atom:9994 32.065 + @atom:9993 1.008 + @atom:9992 0.00000000000000001 + @atom:9991 32.065 + @atom:9989 32.065 + @atom:9990 1.008 + @atom:9988 1.008 + @atom:9987 32.065 + @atom:9986 1.008 + @atom:9985 0.00000000000000001 + } # (end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } + replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } + replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } + replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } + replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } + replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } + replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } + replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } + replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } + replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } + replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } + replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } + replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } + replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } + replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } + replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } + replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } + replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } + replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } + replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } + replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } + replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } + replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } + replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } + replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } + replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } + replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } + replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } + replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } + replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } + replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } + replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } + replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } + replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } + replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } + replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } + replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } + replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } + replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } + replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } + replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } + replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } + replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } + replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } + replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } + replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } + replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } + replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } + replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } + replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } + replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } + replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } + replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } + replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } + replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } + replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } + replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } + replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } + replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } + replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } + replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } + replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } + replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } + replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } + replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } + replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } + replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } + replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } + replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } + replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } + replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } + replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } + replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } + replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } + replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } + replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } + replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } + replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } + replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } + replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } + replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } + replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } + replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } + replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } + replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } + replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } + replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } + replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } + replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } + replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } + replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } + replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } + replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } + replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } + replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } + replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } + replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } + replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } + replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } + replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } + replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } + replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } + replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } + replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } + replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } + replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } + replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } + replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } + replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } + replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } + replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } + replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } + replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } + replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } + replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } + replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } + replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } + replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } + replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } + replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } + replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } + replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } + replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } + replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } + replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } + replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } + replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } + replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } + replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } + replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } + replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } + replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } + replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } + replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } + replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } + replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } + replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } + replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } + replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } + replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } + replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } + replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } + replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } + replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } + replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } + replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } + replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } + replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } + replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } + replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } + replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } + replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } + replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } + replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } + replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } + replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } + replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } + replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } + replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } + replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } + replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } + replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } + replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } + replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } + replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } + replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } + replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } + replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } + replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } + replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } + replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } + replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } + replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } + replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } + replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } + replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } + replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } + replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } + replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } + replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } + replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } + replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } + replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } + replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } + replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } + replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } + replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } + replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } + replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } + replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } + replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } + replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } + replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } + replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } + replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } + replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } + replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } + replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } + replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } + replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } + replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } + replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } + replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } + replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } + replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } + replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } + replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } + replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } + replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } + replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } + replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } + replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } + replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } + replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } + replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } + replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } + replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } + replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } + replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } + replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } + replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } + replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } + replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } + replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } + replace{ @atom:279 @atom:279_bHC_aHC_dHC_iHC } + replace{ @atom:280 @atom:280_bC~_aC~_dC~_iC~ } + replace{ @atom:281 @atom:281_bO~_aO~_dO~_iO~ } + replace{ @atom:282 @atom:282_bHC_aHC_dHC_iHC } + replace{ @atom:283 @atom:283_bCT_aCT_dCT_iCT } + replace{ @atom:284 @atom:284_bCT_aCT_dCT_iCT } + replace{ @atom:285 @atom:285_bCT_aCT_dCT_iCT } + replace{ @atom:286 @atom:286_bN3_aN3_dN3_iN3 } + replace{ @atom:287 @atom:287_bN3_aN3_dN3_iN3 } + replace{ @atom:288 @atom:288_bN3_aN3_dN3_iN3 } + replace{ @atom:289 @atom:289_bH3_aH3_dH3_iH3 } + replace{ @atom:290 @atom:290_bH3_aH3_dH3_iH3 } + replace{ @atom:291 @atom:291_bCT_aCT_dCT_iCT } + replace{ @atom:292 @atom:292_bCT_aCT_dCT_iCT } + replace{ @atom:293 @atom:293_bCT_aCT_dCT_iCT } + replace{ @atom:294 @atom:294_bCT_aCT_dCT_iCT } + replace{ @atom:295 @atom:295_bCT_aCT_dCT_iCT } + replace{ @atom:296 @atom:296_bCT_aCT_dCT_iCT } + replace{ @atom:297 @atom:297_bCT_aCT_dCT_iCT } + replace{ @atom:298 @atom:298_bCT_aCT_dCT_iCT } + replace{ @atom:299 @atom:299_bCT_aCT_dCT_iCT } + replace{ @atom:300 @atom:300_bN2_aN2_dN2_iN2 } + replace{ @atom:301 @atom:301_bH3_aH3_dH3_iH3 } + replace{ @atom:302 @atom:302_bCA_aCA_dCA_iCA } + replace{ @atom:303 @atom:303_bN2_aN2_dN2_iN2 } + replace{ @atom:304 @atom:304_bH3_aH3_dH3_iH3 } + replace{ @atom:305 @atom:305_bCT_aCT_dCT_iCT } + replace{ @atom:306 @atom:306_bCT_aCT_dCT_iCT } + replace{ @atom:307 @atom:307_bCT_aCT_dCT_iCT } + replace{ @atom:308 @atom:308_bCT_aCT_dCT_iCT } + replace{ @atom:309 @atom:309_bN3_aN3_dN3_iN3 } + replace{ @atom:310 @atom:310_bH3_aH3_dH3_iH3 } + replace{ @atom:311 @atom:311_bNC_aNC_dNC_iNC } + replace{ @atom:312 @atom:312_bCA_aCA_dCA_iCA } + replace{ @atom:313 @atom:313_bN2_aN2_dN2_iN2 } + replace{ @atom:314 @atom:314_bH~_aH~_dH~_iH~ } + replace{ @atom:315 @atom:315_bCA_aCA_dCA_iCA } + replace{ @atom:316 @atom:316_bHA_aHA_dHA_iHA } + replace{ @atom:317 @atom:317_bCA_aCA_dCA_iCA } + replace{ @atom:318 @atom:318_bHA_aHA_dHA_iHA } + replace{ @atom:319 @atom:319_bNA_aNA_dNA_iNA } + replace{ @atom:320 @atom:320_bC~_aC~_dC~_iC~ } + replace{ @atom:321 @atom:321_bNA_aNA_dNA_iNA } + replace{ @atom:322 @atom:322_bC~_aC~_dC~_iC~ } + replace{ @atom:323 @atom:323_bCM_aCM_dCM_iCM } + replace{ @atom:324 @atom:324_bCM_aCM_dCM_iCM } + replace{ @atom:325 @atom:325_bH~_aH~_dH~_iH~ } + replace{ @atom:326 @atom:326_bO~_aO~_dO~_iO~ } + replace{ @atom:327 @atom:327_bH~_aH~_dH~_iH~ } + replace{ @atom:328 @atom:328_bO~_aO~_dO~_iO~ } + replace{ @atom:329 @atom:329_bHC_aHC_dHC_iHC } + replace{ @atom:330 @atom:330_bHC_aHC_dHC_iHC } + replace{ @atom:331 @atom:331_bCT_aCT_dCT_iCT } + replace{ @atom:332 @atom:332_bHC_aHC_dHC_iHC } + replace{ @atom:333 @atom:333_bNA_aNA_dNA_iNA } + replace{ @atom:334 @atom:334_bC~_aC~_dC~_iC~ } + replace{ @atom:335 @atom:335_bNC_aNC_dNC_iNC } + replace{ @atom:336 @atom:336_bCA_aCA_dCA_iCA } + replace{ @atom:337 @atom:337_bCM_aCM_dCM_iCM } + replace{ @atom:338 @atom:338_bCM_aCM_dCM_iCM } + replace{ @atom:339 @atom:339_bH~_aH~_dH~_iH~ } + replace{ @atom:340 @atom:340_bO~_aO~_dO~_iO~ } + replace{ @atom:341 @atom:341_bN2_aN2_dN2_iN2 } + replace{ @atom:342 @atom:342_bH~_aH~_dH~_iH~ } + replace{ @atom:343 @atom:343_bH~_aH~_dH~_iH~ } + replace{ @atom:344 @atom:344_bHC_aHC_dHC_iHC } + replace{ @atom:345 @atom:345_bHA_aHA_dHA_iHA } + replace{ @atom:346 @atom:346_bNC_aNC_dNC_iNC } + replace{ @atom:347 @atom:347_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:348 @atom:348_bNC_aNC_dNC_iNC } + replace{ @atom:349 @atom:349_bCB_aCB_dCB_iCB } + replace{ @atom:350 @atom:350_bCB_aCB_dCB_iCB } + replace{ @atom:351 @atom:351_bCA_aCA_dCA_iCA } + replace{ @atom:352 @atom:352_bNB_aNB_dNB_iNB } + replace{ @atom:353 @atom:353_bCR_aCR_dCR_iCR } + replace{ @atom:354 @atom:354_bNA_aNA_dNA_iNA } + replace{ @atom:355 @atom:355_bHA_aHA_dHA_iHA } + replace{ @atom:356 @atom:356_bN2_aN2_dN2_iN2 } + replace{ @atom:357 @atom:357_bH~_aH~_dH~_iH~ } + replace{ @atom:358 @atom:358_bH~_aH~_dH~_iH~ } + replace{ @atom:359 @atom:359_bHA_aHA_dHA_iHA } + replace{ @atom:360 @atom:360_bH~_aH~_dH~_iH~ } + replace{ @atom:361 @atom:361_bNA_aNA_dNA_iNA } + replace{ @atom:362 @atom:362_bCA_aCA_dCA_iCA } + replace{ @atom:363 @atom:363_bNC_aNC_dNC_iNC } + replace{ @atom:364 @atom:364_bCB_aCB_dCB_iCB } + replace{ @atom:365 @atom:365_bCB_aCB_dCB_iCB } + replace{ @atom:366 @atom:366_bC~_aC~_dC~_iC~ } + replace{ @atom:367 @atom:367_bH~_aH~_dH~_iH~ } + replace{ @atom:368 @atom:368_bN2_aN2_dN2_iN2 } + replace{ @atom:369 @atom:369_bH~_aH~_dH~_iH~ } + replace{ @atom:370 @atom:370_bO~_aO~_dO~_iO~ } + replace{ @atom:371 @atom:371_bCT_aCT_dCT_iCT } + replace{ @atom:372 @atom:372_bHC_aHC_dHC_iHC } + replace{ @atom:373 @atom:373_bCT_aCT_dCT_iCT } + replace{ @atom:374 @atom:374_bHC_aHC_dHC_iHC } + replace{ @atom:375 @atom:375_bCT_aCT_dCT_iCT } + replace{ @atom:376 @atom:376_bHC_aHC_dHC_iHC } + replace{ @atom:377 @atom:377_bNA_aNA_dNA_iNA } + replace{ @atom:378 @atom:378_bC~_aC~_dC~_iC~ } + replace{ @atom:379 @atom:379_bNA_aNA_dNA_iNA } + replace{ @atom:380 @atom:380_bCA_aCA_dCA_iCA } + replace{ @atom:381 @atom:381_bCM_aCM_dCM_iCM } + replace{ @atom:382 @atom:382_bCM_aCM_dCM_iCM } + replace{ @atom:383 @atom:383_bH~_aH~_dH~_iH~ } + replace{ @atom:384 @atom:384_bO~_aO~_dO~_iO~ } + replace{ @atom:385 @atom:385_bH~_aH~_dH~_iH~ } + replace{ @atom:386 @atom:386_bN2_aN2_dN2_iN2 } + replace{ @atom:387 @atom:387_bH~_aH~_dH~_iH~ } + replace{ @atom:388 @atom:388_bH~_aH~_dH~_iH~ } + replace{ @atom:389 @atom:389_bHA_aHA_dHA_iHA } + replace{ @atom:390 @atom:390_bHA_aHA_dHA_iHA } + replace{ @atom:391 @atom:391_bCT_aCT_dCT_iCT } + replace{ @atom:392 @atom:392_bHC_aHC_dHC_iHC } + replace{ @atom:393 @atom:393_bP~_aP~_dP~_iP~ } + replace{ @atom:394 @atom:394_bO2_aO2_dO2_iO2 } + replace{ @atom:395 @atom:395_bOS_aOS_dOS_iOS } + replace{ @atom:396 @atom:396_bCT_aCT_dCT_iCT } + replace{ @atom:397 @atom:397_bCM_aCM_dCM_iCM } + replace{ @atom:398 @atom:398_bCl_aCl_dCl_iCl } + replace{ @atom:399 @atom:399_bCM_aCM_dCM_iCM } + replace{ @atom:400 @atom:400_bF~_aF~_dF~_iF~ } + replace{ @atom:401 @atom:401_bCl_aCl_dCl_iCl } + replace{ @atom:402 @atom:402_bBr_aBr_dBr_iBr } + replace{ @atom:403 @atom:403_bI~_aI~_dI~_iI~ } + replace{ @atom:405 @atom:405_bN3_aN3_dN3_iN3 } + replace{ @atom:406 @atom:406_bLi_aLi_dLi_iLi } + replace{ @atom:407 @atom:407_bNa_aNa_dNa_iNa } + replace{ @atom:408 @atom:408_bK~_aK~_dK~_iK~ } + replace{ @atom:409 @atom:409_bRb_aRb_dRb_iRb } + replace{ @atom:410 @atom:410_bCs_aCs_dCs_iCs } + replace{ @atom:411 @atom:411_bMg_aMg_dMg_iMg } + replace{ @atom:412 @atom:412_bCa_aCa_dCa_iCa } + replace{ @atom:413 @atom:413_bSr_aSr_dSr_iSr } + replace{ @atom:414 @atom:414_bBa_aBa_dBa_iBa } + replace{ @atom:415 @atom:415_bC3_aC3_dC3_iC3 } + replace{ @atom:416 @atom:416_bHC_aHC_dHC_iHC } + replace{ @atom:417 @atom:417_bSH_aSH_dSH_iSH } + replace{ @atom:418 @atom:418_bC3_aC3_dC3_iC3 } + replace{ @atom:419 @atom:419_bHC_aHC_dHC_iHC } + replace{ @atom:420 @atom:420_bOH_aOH_dOH_iOH } + replace{ @atom:421 @atom:421_bCT_aCT_dCT_iCT } + replace{ @atom:422 @atom:422_bHC_aHC_dHC_iHC } + replace{ @atom:423 @atom:423_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:424 @atom:424_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:425 @atom:425_bC3_aC3_dC3_iC3 } + replace{ @atom:426 @atom:426_bHC_aHC_dHC_iHC } + replace{ @atom:427 @atom:427_bNC_aNC_dNC_iNC } + replace{ @atom:428 @atom:428_bH~_aH~_dH~_iH~ } + replace{ @atom:429 @atom:429_bC3_aC3_dC3_iC3 } + replace{ @atom:430 @atom:430_bHC_aHC_dHC_iHC } + replace{ @atom:431 @atom:431_bCT_aCT_dCT_iCT } + replace{ @atom:432 @atom:432_bHC_aHC_dHC_iHC } + replace{ @atom:433 @atom:433_bLP_aLP_dLP_iLP } + replace{ @atom:434 @atom:434_bOH_aOH_dOH_iOH } + replace{ @atom:435 @atom:435_bHO_aHO_dHO_iHO } + replace{ @atom:436 @atom:436_bU~_aU~_dU~_iU~ } + replace{ @atom:437 @atom:437_bOU_aOU_dOU_iOU } + replace{ @atom:438 @atom:438_bCT_aCT_dCT_iCT } + replace{ @atom:439 @atom:439_bOS_aOS_dOS_iOS } + replace{ @atom:440 @atom:440_bP~_aP~_dP~_iP~ } + replace{ @atom:441 @atom:441_bO2_aO2_dO2_iO2 } + replace{ @atom:442 @atom:442_bOS_aOS_dOS_iOS } + replace{ @atom:443 @atom:443_bCT_aCT_dCT_iCT } + replace{ @atom:444 @atom:444_bHC_aHC_dHC_iHC } + replace{ @atom:445 @atom:445_bP~_aP~_dP~_iP~ } + replace{ @atom:446 @atom:446_bO2_aO2_dO2_iO2 } + replace{ @atom:447 @atom:447_bOS_aOS_dOS_iOS } + replace{ @atom:448 @atom:448_bCT_aCT_dCT_iCT } + replace{ @atom:449 @atom:449_bHC_aHC_dHC_iHC } + replace{ @atom:450 @atom:450_bP~_aP~_dP~_iP~ } + replace{ @atom:451 @atom:451_bO2_aO2_dO2_iO2 } + replace{ @atom:452 @atom:452_bOS_aOS_dOS_iOS } + replace{ @atom:453 @atom:453_bCT_aCT_dCT_iCT } + replace{ @atom:454 @atom:454_bHC_aHC_dHC_iHC } + replace{ @atom:455 @atom:455_bCT_aCT_dCT_iCT } + replace{ @atom:456 @atom:456_bHC_aHC_dHC_iHC } + replace{ @atom:457 @atom:457_bCA_aCA_dCA_iCA } + replace{ @atom:458 @atom:458_bCT_aCT_dCT_iCT } + replace{ @atom:459 @atom:459_bHC_aHC_dHC_iHC } + replace{ @atom:460 @atom:460_bCA_aCA_dCA_iCA } + replace{ @atom:461 @atom:461_bCT_aCT_dCT_iCT } + replace{ @atom:462 @atom:462_bHC_aHC_dHC_iHC } + replace{ @atom:463 @atom:463_bCA_aCA_dCA_iCA } + replace{ @atom:464 @atom:464_bCT_aCT_dCT_iCT } + replace{ @atom:465 @atom:465_bC~_aC~_dC~_iC~ } + replace{ @atom:466 @atom:466_bO~_aO~_dO~_iO~ } + replace{ @atom:467 @atom:467_bOS_aOS_dOS_iOS } + replace{ @atom:468 @atom:468_bCT_aCT_dCT_iCT } + replace{ @atom:469 @atom:469_bHC_aHC_dHC_iHC } + replace{ @atom:470 @atom:470_bC~_aC~_dC~_iC~ } + replace{ @atom:471 @atom:471_bC~_aC~_dC~_iC~ } + replace{ @atom:472 @atom:472_bCA_aCA_dCA_iCA } + replace{ @atom:473 @atom:473_bOS_aOS_dOS_iOS } + replace{ @atom:474 @atom:474_bSY_aSY_dSY_iSY } + replace{ @atom:475 @atom:475_bOY_aOY_dOY_iOY } + replace{ @atom:476 @atom:476_bCT_aCT_dCT_iCT } + replace{ @atom:477 @atom:477_bHC_aHC_dHC_iHC } + replace{ @atom:478 @atom:478_bN~_aN~_dN~_iN~ } + replace{ @atom:479 @atom:479_bH~_aH~_dH~_iH~ } + replace{ @atom:480 @atom:480_bN~_aN~_dN~_iN~ } + replace{ @atom:481 @atom:481_bH~_aH~_dH~_iH~ } + replace{ @atom:482 @atom:482_bCT_aCT_dCT_iCT } + replace{ @atom:483 @atom:483_bHC_aHC_dHC_iHC } + replace{ @atom:484 @atom:484_bCT_aCT_dCT_iCT } + replace{ @atom:485 @atom:485_bHC_aHC_dHC_iHC } + replace{ @atom:486 @atom:486_bCT_aCT_dCT_iCT } + replace{ @atom:487 @atom:487_bHC_aHC_dHC_iHC } + replace{ @atom:488 @atom:488_bCA_aCA_dCA_iCA } + replace{ @atom:489 @atom:489_bCA_aCA_dCA_iCA } + replace{ @atom:490 @atom:490_bCT_aCT_dCT_iCT } + replace{ @atom:491 @atom:491_bCT_aCT_dCT_iCT } + replace{ @atom:492 @atom:492_bCT_aCT_dCT_iCT } + replace{ @atom:493 @atom:493_bSY_aSY_dSY_iSY } + replace{ @atom:494 @atom:494_bOY_aOY_dOY_iOY } + replace{ @atom:495 @atom:495_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:496 @atom:496_bSZ_aSZ_dSZ_iSZ } + replace{ @atom:497 @atom:497_bOY_aOY_dOY_iOY } + replace{ @atom:498 @atom:498_bCT_aCT_dCT_iCT } + replace{ @atom:499 @atom:499_bCT_aCT_dCT_iCT } + replace{ @atom:500 @atom:500_bCS_aCS_dCS_iCS } + replace{ @atom:501 @atom:501_bCB_aCB_dCB_iCB } + replace{ @atom:502 @atom:502_bCN_aCN_dCN_iCN } + replace{ @atom:503 @atom:503_bNA_aNA_dNA_iNA } + replace{ @atom:504 @atom:504_bH~_aH~_dH~_iH~ } + replace{ @atom:505 @atom:505_bCT_aCT_dCT_iCT } + replace{ @atom:506 @atom:506_bCR_aCR_dCR_iCR } + replace{ @atom:507 @atom:507_bCV_aCV_dCV_iCV } + replace{ @atom:508 @atom:508_bCW_aCW_dCW_iCW } + replace{ @atom:509 @atom:509_bCR_aCR_dCR_iCR } + replace{ @atom:510 @atom:510_bCX_aCX_dCX_iCX } + replace{ @atom:511 @atom:511_bNB_aNB_dNB_iNB } + replace{ @atom:512 @atom:512_bNA_aNA_dNA_iNA } + replace{ @atom:513 @atom:513_bH~_aH~_dH~_iH~ } + replace{ @atom:514 @atom:514_bCW_aCW_dCW_iCW } + replace{ @atom:515 @atom:515_bCT_aCT_dCT_iCT } + replace{ @atom:516 @atom:516_bCT_aCT_dCT_iCT } + replace{ @atom:517 @atom:517_bCM_aCM_dCM_iCM } + replace{ @atom:518 @atom:518_bCM_aCM_dCM_iCM } + replace{ @atom:519 @atom:519_bC!_aC!_dC!_iC! } + replace{ @atom:520 @atom:520_bNC_aNC_dNC_iNC } + replace{ @atom:521 @atom:521_bCA_aCA_dCA_iCA } + replace{ @atom:522 @atom:522_bCA_aCA_dCA_iCA } + replace{ @atom:523 @atom:523_bCA_aCA_dCA_iCA } + replace{ @atom:524 @atom:524_bHA_aHA_dHA_iHA } + replace{ @atom:525 @atom:525_bHA_aHA_dHA_iHA } + replace{ @atom:526 @atom:526_bHA_aHA_dHA_iHA } + replace{ @atom:527 @atom:527_bNC_aNC_dNC_iNC } + replace{ @atom:528 @atom:528_bCA_aCA_dCA_iCA } + replace{ @atom:529 @atom:529_bHA_aHA_dHA_iHA } + replace{ @atom:530 @atom:530_bNC_aNC_dNC_iNC } + replace{ @atom:531 @atom:531_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:532 @atom:532_bCA_aCA_dCA_iCA } + replace{ @atom:533 @atom:533_bCA_aCA_dCA_iCA } + replace{ @atom:534 @atom:534_bHA_aHA_dHA_iHA } + replace{ @atom:535 @atom:535_bHA_aHA_dHA_iHA } + replace{ @atom:536 @atom:536_bHA_aHA_dHA_iHA } + replace{ @atom:537 @atom:537_bNC_aNC_dNC_iNC } + replace{ @atom:538 @atom:538_bCA_aCA_dCA_iCA } + replace{ @atom:539 @atom:539_bCA_aCA_dCA_iCA } + replace{ @atom:540 @atom:540_bHA_aHA_dHA_iHA } + replace{ @atom:541 @atom:541_bHA_aHA_dHA_iHA } + replace{ @atom:542 @atom:542_bNA_aNA_dNA_iNA } + replace{ @atom:543 @atom:543_bCW_aCW_dCW_iCW } + replace{ @atom:544 @atom:544_bCS_aCS_dCS_iCS } + replace{ @atom:545 @atom:545_bH~_aH~_dH~_iH~ } + replace{ @atom:546 @atom:546_bHA_aHA_dHA_iHA } + replace{ @atom:547 @atom:547_bHA_aHA_dHA_iHA } + replace{ @atom:548 @atom:548_bNA_aNA_dNA_iNA } + replace{ @atom:549 @atom:549_bNB_aNB_dNB_iNB } + replace{ @atom:550 @atom:550_bCU_aCU_dCU_iCU } + replace{ @atom:551 @atom:551_bCS_aCS_dCS_iCS } + replace{ @atom:552 @atom:552_bCW_aCW_dCW_iCW } + replace{ @atom:553 @atom:553_bH~_aH~_dH~_iH~ } + replace{ @atom:554 @atom:554_bHA_aHA_dHA_iHA } + replace{ @atom:555 @atom:555_bHA_aHA_dHA_iHA } + replace{ @atom:556 @atom:556_bHA_aHA_dHA_iHA } + replace{ @atom:557 @atom:557_bNA_aNA_dNA_iNA } + replace{ @atom:558 @atom:558_bCR_aCR_dCR_iCR } + replace{ @atom:559 @atom:559_bNB_aNB_dNB_iNB } + replace{ @atom:560 @atom:560_bCV_aCV_dCV_iCV } + replace{ @atom:561 @atom:561_bCW_aCW_dCW_iCW } + replace{ @atom:562 @atom:562_bH~_aH~_dH~_iH~ } + replace{ @atom:563 @atom:563_bHA_aHA_dHA_iHA } + replace{ @atom:564 @atom:564_bHA_aHA_dHA_iHA } + replace{ @atom:565 @atom:565_bHA_aHA_dHA_iHA } + replace{ @atom:566 @atom:566_bOA_aOA_dOA_iOA } + replace{ @atom:567 @atom:567_bCW_aCW_dCW_iCW } + replace{ @atom:568 @atom:568_bCS_aCS_dCS_iCS } + replace{ @atom:569 @atom:569_bHA_aHA_dHA_iHA } + replace{ @atom:570 @atom:570_bHA_aHA_dHA_iHA } + replace{ @atom:571 @atom:571_bOS_aOS_dOS_iOS } + replace{ @atom:572 @atom:572_bCR_aCR_dCR_iCR } + replace{ @atom:573 @atom:573_bNB_aNB_dNB_iNB } + replace{ @atom:574 @atom:574_bCV_aCV_dCV_iCV } + replace{ @atom:575 @atom:575_bCW_aCW_dCW_iCW } + replace{ @atom:576 @atom:576_bHA_aHA_dHA_iHA } + replace{ @atom:577 @atom:577_bHA_aHA_dHA_iHA } + replace{ @atom:578 @atom:578_bHA_aHA_dHA_iHA } + replace{ @atom:579 @atom:579_bOS_aOS_dOS_iOS } + replace{ @atom:580 @atom:580_bNB_aNB_dNB_iNB } + replace{ @atom:581 @atom:581_bCU_aCU_dCU_iCU } + replace{ @atom:582 @atom:582_bCS_aCS_dCS_iCS } + replace{ @atom:583 @atom:583_bCW_aCW_dCW_iCW } + replace{ @atom:584 @atom:584_bHA_aHA_dHA_iHA } + replace{ @atom:585 @atom:585_bHA_aHA_dHA_iHA } + replace{ @atom:586 @atom:586_bHA_aHA_dHA_iHA } + replace{ @atom:587 @atom:587_bNA_aNA_dNA_iNA } + replace{ @atom:588 @atom:588_bCW_aCW_dCW_iCW } + replace{ @atom:589 @atom:589_bCS_aCS_dCS_iCS } + replace{ @atom:590 @atom:590_bCA_aCA_dCA_iCA } + replace{ @atom:591 @atom:591_bCA_aCA_dCA_iCA } + replace{ @atom:592 @atom:592_bCA_aCA_dCA_iCA } + replace{ @atom:593 @atom:593_bCA_aCA_dCA_iCA } + replace{ @atom:594 @atom:594_bCW_aCW_dCW_iCW } + replace{ @atom:595 @atom:595_bCS_aCS_dCS_iCS } + replace{ @atom:596 @atom:596_bH~_aH~_dH~_iH~ } + replace{ @atom:597 @atom:597_bHA_aHA_dHA_iHA } + replace{ @atom:598 @atom:598_bHA_aHA_dHA_iHA } + replace{ @atom:599 @atom:599_bHA_aHA_dHA_iHA } + replace{ @atom:600 @atom:600_bHA_aHA_dHA_iHA } + replace{ @atom:601 @atom:601_bHA_aHA_dHA_iHA } + replace{ @atom:602 @atom:602_bHA_aHA_dHA_iHA } + replace{ @atom:603 @atom:603_bNC_aNC_dNC_iNC } + replace{ @atom:604 @atom:604_bCA_aCA_dCA_iCA } + replace{ @atom:605 @atom:605_bCA_aCA_dCA_iCA } + replace{ @atom:606 @atom:606_bCA_aCA_dCA_iCA } + replace{ @atom:607 @atom:607_bCA_aCA_dCA_iCA } + replace{ @atom:608 @atom:608_bCA_aCA_dCA_iCA } + replace{ @atom:609 @atom:609_bCA_aCA_dCA_iCA } + replace{ @atom:610 @atom:610_bCA_aCA_dCA_iCA } + replace{ @atom:611 @atom:611_bCA_aCA_dCA_iCA } + replace{ @atom:612 @atom:612_bCA_aCA_dCA_iCA } + replace{ @atom:613 @atom:613_bHA_aHA_dHA_iHA } + replace{ @atom:614 @atom:614_bHA_aHA_dHA_iHA } + replace{ @atom:615 @atom:615_bHA_aHA_dHA_iHA } + replace{ @atom:616 @atom:616_bHA_aHA_dHA_iHA } + replace{ @atom:617 @atom:617_bHA_aHA_dHA_iHA } + replace{ @atom:618 @atom:618_bHA_aHA_dHA_iHA } + replace{ @atom:619 @atom:619_bHA_aHA_dHA_iHA } + replace{ @atom:620 @atom:620_bNC_aNC_dNC_iNC } + replace{ @atom:621 @atom:621_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:622 @atom:622_bNC_aNC_dNC_iNC } + replace{ @atom:623 @atom:623_bCB_aCB_dCB_iCB } + replace{ @atom:624 @atom:624_bCB_aCB_dCB_iCB } + replace{ @atom:625 @atom:625_bCA_aCA_dCA_iCA } + replace{ @atom:626 @atom:626_bNB_aNB_dNB_iNB } + replace{ @atom:627 @atom:627_bCR_aCR_dCR_iCR } + replace{ @atom:628 @atom:628_bNA_aNA_dNA_iNA } + replace{ @atom:629 @atom:629_bHA_aHA_dHA_iHA } + replace{ @atom:630 @atom:630_bHA_aHA_dHA_iHA } + replace{ @atom:631 @atom:631_bHA_aHA_dHA_iHA } + replace{ @atom:632 @atom:632_bH~_aH~_dH~_iH~ } + replace{ @atom:633 @atom:633_bSA_aSA_dSA_iSA } + replace{ @atom:634 @atom:634_bCR_aCR_dCR_iCR } + replace{ @atom:635 @atom:635_bNB_aNB_dNB_iNB } + replace{ @atom:636 @atom:636_bCV_aCV_dCV_iCV } + replace{ @atom:637 @atom:637_bCW_aCW_dCW_iCW } + replace{ @atom:638 @atom:638_bHA_aHA_dHA_iHA } + replace{ @atom:639 @atom:639_bHA_aHA_dHA_iHA } + replace{ @atom:640 @atom:640_bHA_aHA_dHA_iHA } + replace{ @atom:641 @atom:641_bNC_aNC_dNC_iNC } + replace{ @atom:642 @atom:642_bCQ_aCQ_dCQ_iCQ } + replace{ @atom:643 @atom:643_bHA_aHA_dHA_iHA } + replace{ @atom:644 @atom:644_bCA_aCA_dCA_iCA } + replace{ @atom:645 @atom:645_bCT_aCT_dCT_iCT } + replace{ @atom:646 @atom:646_bNC_aNC_dNC_iNC } + replace{ @atom:647 @atom:647_bCA_aCA_dCA_iCA } + replace{ @atom:648 @atom:648_bCA_aCA_dCA_iCA } + replace{ @atom:649 @atom:649_bCA_aCA_dCA_iCA } + replace{ @atom:650 @atom:650_bCA_aCA_dCA_iCA } + replace{ @atom:651 @atom:651_bCA_aCA_dCA_iCA } + replace{ @atom:652 @atom:652_bCA_aCA_dCA_iCA } + replace{ @atom:653 @atom:653_bHA_aHA_dHA_iHA } + replace{ @atom:654 @atom:654_bHA_aHA_dHA_iHA } + replace{ @atom:655 @atom:655_bHA_aHA_dHA_iHA } + replace{ @atom:656 @atom:656_bHA_aHA_dHA_iHA } + replace{ @atom:657 @atom:657_bNA_aNA_dNA_iNA } + replace{ @atom:658 @atom:658_bCR_aCR_dCR_iCR } + replace{ @atom:659 @atom:659_bNB_aNB_dNB_iNB } + replace{ @atom:660 @atom:660_bCV_aCV_dCV_iCV } + replace{ @atom:661 @atom:661_bCW_aCW_dCW_iCW } + replace{ @atom:662 @atom:662_bCT_aCT_dCT_iCT } + replace{ @atom:663 @atom:663_bHA_aHA_dHA_iHA } + replace{ @atom:664 @atom:664_bHA_aHA_dHA_iHA } + replace{ @atom:665 @atom:665_bHA_aHA_dHA_iHA } + replace{ @atom:666 @atom:666_bHC_aHC_dHC_iHC } + replace{ @atom:667 @atom:667_bCT_aCT_dCT_iCT } + replace{ @atom:668 @atom:668_bCT_aCT_dCT_iCT } + replace{ @atom:669 @atom:669_bCT_aCT_dCT_iCT } + replace{ @atom:670 @atom:670_bCT_aCT_dCT_iCT } + replace{ @atom:671 @atom:671_bCT_aCT_dCT_iCT } + replace{ @atom:672 @atom:672_bCT_aCT_dCT_iCT } + replace{ @atom:673 @atom:673_bCT_aCT_dCT_iCT } + replace{ @atom:674 @atom:674_bCT_aCT_dCT_iCT } + replace{ @atom:675 @atom:675_bCT_aCT_dCT_iCT } + replace{ @atom:676 @atom:676_bCT_aCT_dCT_iCT } + replace{ @atom:677 @atom:677_bCT_aCT_dCT_iCT } + replace{ @atom:678 @atom:678_bCT_aCT_dCT_iCT } + replace{ @atom:679 @atom:679_bCT_aCT_dCT_iCT } + replace{ @atom:680 @atom:680_bCT_aCT_dCT_iCT } + replace{ @atom:681 @atom:681_bCT_aCT_dCT_iCT } + replace{ @atom:682 @atom:682_bSH_aSH_dSH_iSH } + replace{ @atom:683 @atom:683_bHS_aHS_dHS_iHS } + replace{ @atom:684 @atom:684_bCA_aCA_dCA_iCA } + replace{ @atom:685 @atom:685_bC^_aC^_dC^_iC^ } + replace{ @atom:686 @atom:686_bN^_aN^_dN^_iN^ } + replace{ @atom:687 @atom:687_bCY_aCY_dCY_iCY } + replace{ @atom:688 @atom:688_bCY_aCY_dCY_iCY } + replace{ @atom:689 @atom:689_bCT_aCT_dCT_iCT } + replace{ @atom:690 @atom:690_bC!_aC!_dC!_iC! } + replace{ @atom:691 @atom:691_bC!_aC!_dC!_iC! } + replace{ @atom:692 @atom:692_bC!_aC!_dC!_iC! } + replace{ @atom:693 @atom:693_bC!_aC!_dC!_iC! } + replace{ @atom:694 @atom:694_bC!_aC!_dC!_iC! } + replace{ @atom:695 @atom:695_bC!_aC!_dC!_iC! } + replace{ @atom:696 @atom:696_bS~_aS~_dS~_iS~ } + replace{ @atom:697 @atom:697_bAc_aAc_dAc_iAc } + replace{ @atom:698 @atom:698_bTh_aTh_dTh_iTh } + replace{ @atom:699 @atom:699_bAm_aAm_dAm_iAm } + replace{ @atom:700 @atom:700_bC+_aC+_dC+_iC+ } + replace{ @atom:701 @atom:701_bCT_aCT_dCT_iCT } + replace{ @atom:702 @atom:702_bHC_aHC_dHC_iHC } + replace{ @atom:703 @atom:703_bLa_aLa_dLa_iLa } + replace{ @atom:704 @atom:704_bNd_aNd_dNd_iNd } + replace{ @atom:705 @atom:705_bEu_aEu_dEu_iEu } + replace{ @atom:706 @atom:706_bGd_aGd_dGd_iGd } + replace{ @atom:707 @atom:707_bYb_aYb_dYb_iYb } + replace{ @atom:708 @atom:708_bCM_aCM_dCM_iCM } + replace{ @atom:709 @atom:709_bCl_aCl_dCl_iCl } + replace{ @atom:710 @atom:710_bHC_aHC_dHC_iHC } + replace{ @atom:711 @atom:711_bCY_aCY_dCY_iCY } + replace{ @atom:712 @atom:712_bCY_aCY_dCY_iCY } + replace{ @atom:713 @atom:713_bCY_aCY_dCY_iCY } + replace{ @atom:714 @atom:714_bCY_aCY_dCY_iCY } + replace{ @atom:715 @atom:715_bCY_aCY_dCY_iCY } + replace{ @atom:716 @atom:716_bCY_aCY_dCY_iCY } + replace{ @atom:718 @atom:718_bCA_aCA_dCA_iCA } + replace{ @atom:719 @atom:719_bF~_aF~_dF~_iF~ } + replace{ @atom:720 @atom:720_bCA_aCA_dCA_iCA } + replace{ @atom:721 @atom:721_bF~_aF~_dF~_iF~ } + replace{ @atom:722 @atom:722_bBr_aBr_dBr_iBr } + replace{ @atom:723 @atom:723_bC2_aC2_dC2_iC2 } + replace{ @atom:724 @atom:724_bCA_aCA_dCA_iCA } + replace{ @atom:725 @atom:725_bCT_aCT_dCT_iCT } + replace{ @atom:726 @atom:726_bF~_aF~_dF~_iF~ } + replace{ @atom:727 @atom:727_bCA_aCA_dCA_iCA } + replace{ @atom:728 @atom:728_bF~_aF~_dF~_iF~ } + replace{ @atom:729 @atom:729_bCA_aCA_dCA_iCA } + replace{ @atom:730 @atom:730_bBr_aBr_dBr_iBr } + replace{ @atom:731 @atom:731_bCA_aCA_dCA_iCA } + replace{ @atom:732 @atom:732_bI~_aI~_dI~_iI~ } + replace{ @atom:733 @atom:733_bCY_aCY_dCY_iCY } + replace{ @atom:734 @atom:734_bSH_aSH_dSH_iSH } + replace{ @atom:735 @atom:735_bCA_aCA_dCA_iCA } + replace{ @atom:736 @atom:736_bCA_aCA_dCA_iCA } + replace{ @atom:737 @atom:737_bCA_aCA_dCA_iCA } + replace{ @atom:738 @atom:738_bCA_aCA_dCA_iCA } + replace{ @atom:739 @atom:739_bCA_aCA_dCA_iCA } + replace{ @atom:740 @atom:740_bHA_aHA_dHA_iHA } + replace{ @atom:741 @atom:741_bHA_aHA_dHA_iHA } + replace{ @atom:742 @atom:742_bCA_aCA_dCA_iCA } + replace{ @atom:743 @atom:743_bN2_aN2_dN2_iN2 } + replace{ @atom:744 @atom:744_bH~_aH~_dH~_iH~ } + replace{ @atom:745 @atom:745_bH~_aH~_dH~_iH~ } + replace{ @atom:746 @atom:746_bHA_aHA_dHA_iHA } + replace{ @atom:747 @atom:747_bCT_aCT_dCT_iCT } + replace{ @atom:748 @atom:748_bCT_aCT_dCT_iCT } + replace{ @atom:749 @atom:749_bNY_aNY_dNY_iNY } + replace{ @atom:750 @atom:750_bNC_aNC_dNC_iNC } + replace{ @atom:751 @atom:751_bNY_aNY_dNY_iNY } + replace{ @atom:752 @atom:752_bCA_aCA_dCA_iCA } + replace{ @atom:753 @atom:753_bNZ_aNZ_dNZ_iNZ } + replace{ @atom:754 @atom:754_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:755 @atom:755_bCT_aCT_dCT_iCT } + replace{ @atom:756 @atom:756_bCT_aCT_dCT_iCT } + replace{ @atom:757 @atom:757_bCT_aCT_dCT_iCT } + replace{ @atom:758 @atom:758_bCT_aCT_dCT_iCT } + replace{ @atom:759 @atom:759_bHC_aHC_dHC_iHC } + replace{ @atom:760 @atom:760_bNO_aNO_dNO_iNO } + replace{ @atom:761 @atom:761_bON_aON_dON_iON } + replace{ @atom:762 @atom:762_bCT_aCT_dCT_iCT } + replace{ @atom:763 @atom:763_bHC_aHC_dHC_iHC } + replace{ @atom:764 @atom:764_bCT_aCT_dCT_iCT } + replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } + replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } + replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } + replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } + replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } + replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } + replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } + replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } + replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } + replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } + replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } + replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } + replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } + replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } + replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } + replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } + replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } + replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } + replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } + replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } + replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } + replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } + replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } + replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } + replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } + replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } + replace{ @atom:791 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@atom:914_bCT_aCT_dCT_iCT } + replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } + replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } + replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } + replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } + replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } + replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } + replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } + replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } + replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } + replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } + replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } + replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } + replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } + replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } + replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } + replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } + replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } + replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } + replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } + replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } + replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } + replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } + replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } + replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } + replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } + replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } + replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } + replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } + replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } + replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } + replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } + replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } + replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } + replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } + replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } + replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } + replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } + replace{ @atom:954 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@atom:974_bCT_aCT_dCT_iCT } + replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } + replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } + replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } + replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } + replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } + replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } + replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } + replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } + replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } + replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } + replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } + replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } + replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } + replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } + replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } + replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } + replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } + replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } + replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } + replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } + replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } + replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } + replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } + replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } + replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } + replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } + replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } + replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } + replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } + replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } + replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } + replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } + replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } + replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } + replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } + replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } + replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } + replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } + replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } + replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } + replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } + replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } + replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } + replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } + replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } + replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } + replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } + replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } + replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } + replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } + replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } + replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } + replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } + replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } + replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } + replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } + replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } + replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } + replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } + replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } + replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } + replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } + replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } + replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } + replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } + replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } + replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } + replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } + replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } + replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } + replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } + replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } + replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } + replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } + replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } + replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } + replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } + replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } + replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } + replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } + replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } + replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } + replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } + replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } + replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } + replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } + replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } + replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } + replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } + replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } + replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } + replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } + replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } + replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } + replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } + replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } + replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } + replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } + replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } + replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } + replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } + replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } + replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } + replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } + replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } + replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } + replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } + replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } + replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } + replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } + replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } + replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } + replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } + replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } + replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } + replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } + replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } + replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } + replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } + replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } + replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } + replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } + replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } + replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } + replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } + replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } + replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } + replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } + replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } + replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } + replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } + replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } + replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } + replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } + replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } + replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } + replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } + replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } + replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } + replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } + replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } + replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } + replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } + replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } + replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } + replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } + replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } + replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } + replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } + replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } + replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } + replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } + replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } + replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } + replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } + replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } + replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } + replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } + replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } + replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } + replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } + replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } + replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } + replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } + replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } + replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } + + + # --------------- Non-Bonded interactions: --------------------- + # https://docs.lammps.org/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... + + write_once("In Settings") { + pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 + pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 + pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 + pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 + pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 + pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 + pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 + pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 + pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 + pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 + pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 + pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 + pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 + pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 + pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 + pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 + pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 + pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 + pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 + pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 + pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 + pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 + pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 + pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 + pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 + pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 + pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 + pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 + pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 + pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 + pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 + pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 + pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 + pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 + pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 + pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 + pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 + pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 + pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 + pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 + pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 + pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 + pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 + pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 + pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 + pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 + pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 + pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 + pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 + pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 + pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 + pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 + pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 + pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 + pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 + pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 + pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 + pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 + pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 + pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 + pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 + pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 + pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 + pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 + pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 + pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 + pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 + pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 + pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 + pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 + pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 + pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 + pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 + pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 + pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 + pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 + pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 + pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 + pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 + pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 + pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 + pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 + pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 + pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 + pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 + pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 + pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 + pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 + pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 + pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 + pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 + pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 + pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 + pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 + pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 + pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 + pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 + pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 + pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 + pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 + pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 + pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 + pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 + pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 + pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 + pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 + pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 + pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 + pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 + pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 + pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 + pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 + pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 + pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 + pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 + pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 + pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 + pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 + pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 + pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 + pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 + pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 + pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 + pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 + pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 + pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 + pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 + pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 + pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 + pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 + pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 + pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 + pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 + pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 + pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 + pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 + pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 + pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 + pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 + pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 + pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 + pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 + pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 + pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 + pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 + pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 + pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 + pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 + pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 + pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 + pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 + pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 + pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 + pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 + pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 + pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 + pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 + pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 + pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 + pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 + pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 + pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 + pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 + pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 + pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 + pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 + pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 + pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 + pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 + pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 + pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 + pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 + pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 + pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 + pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 + pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 + pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 + pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 + pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 + pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 + pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 + pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 + pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 + pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 + pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 + pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 + pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 + pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 + pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 + pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 + pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 + pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 + pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 + pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 + pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 + pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 + pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 + pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 + pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 + pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 + pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 + pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 + pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 + pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 + pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 + pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 + pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 + pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 + pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 + pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 + pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 + pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 + pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 + pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 + pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 + pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 + pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 + pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 + pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 + pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 + pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 + pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 + pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 + pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 + pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 + pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 + pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 + pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 + pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 + pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 + pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 + pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 + pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 + pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 + pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 + pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 + pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 + pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 + } # (end of pair_coeffs) + + + + + # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each + # bonded sections such characters will be replaced with another character + # that, at the time of writing, is not used for atom types (* -> £, ? -> €). + + + + # ------- Bond Interactions: ------- + # https://docs.lammps.org/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName parameters... + + + write_once("In Settings") { + bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CB 388. 1.459 # TRP + bond_coeff @bond:C£_CC 546. 1.352 # TRP + bond_coeff @bond:C£_CG 546. 1.352 # TRP + bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) + bond_coeff @bond:C£_CW 546. 1.352 # TRP + bond_coeff @bond:C£_HC 340. 1.08 # + bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP + bond_coeff @bond:C!_C! 385. 1.460 # wlj + bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) + bond_coeff @bond:C!_CM 385. 1.460 # wlj + bond_coeff @bond:C!_CR 385. 1.460 # wlj + bond_coeff @bond:C!_CS 385. 1.460 # wlj + bond_coeff @bond:C!_CU 385. 1.460 # wlj + bond_coeff @bond:C!_CV 385. 1.460 # wlj + bond_coeff @bond:C!_CW 385. 1.460 # wlj + bond_coeff @bond:C!_C~ 385. 1.460 # wlj + bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 + bond_coeff @bond:C!_NC 483. 1.339 # wlj + bond_coeff @bond:C!_NE 385. 1.42 # + bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " + bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) + bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) + bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CC 317. 1.504 # HIS + bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR + bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG + bond_coeff @bond:C2_F~ 367. 1.38 # wlj + bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) + bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) + bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) + bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:C3_C3 260. 1.526 # Ethane + bond_coeff @bond:C3_CH 260. 1.526 # ALA + bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) + bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:C3_N3 367. 1.471 # + bond_coeff @bond:C3_NT 382. 1.448 # " + bond_coeff @bond:C3_N~ 337. 1.449 # est + bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases + bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER + bond_coeff @bond:C3_OS 320. 1.425 # DMP + bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) + bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) + bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 + bond_coeff @bond:C=_CT 317. 1.51 # wlj + bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein + bond_coeff @bond:C=_HA 340. 1.08 # wlj + bond_coeff @bond:C=_HC 340. 1.08 # wlj + bond_coeff @bond:C=_N2 481. 1.340 # wlj + bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 + bond_coeff @bond:C=_NC 457. 1.290 # imine + bond_coeff @bond:C=_N~ 481. 1.340 # wlj + bond_coeff @bond:CA_Br 300. 1.87 # wlj + bond_coeff @bond:CA_C! 469. 1.40 # + bond_coeff @bond:CA_C= 427. 1.433 # + bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CA_CB 469. 1.404 # ADE + bond_coeff @bond:CA_CC 469. 1.40 # TRP + bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR + bond_coeff @bond:CA_CJ 427. 1.433 # CYT + bond_coeff @bond:CA_CM 427. 1.433 # + bond_coeff @bond:CA_CN 469. 1.40 # TRP + bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR + bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj + bond_coeff @bond:CA_CY 317. 1.49 # wlj + bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 + bond_coeff @bond:CA_Cl 300. 1.725 # wlj + bond_coeff @bond:CA_C| 427. 1.433 # + bond_coeff @bond:CA_F~ 420. 1.354 # wlj + bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. + bond_coeff @bond:CA_I~ 250. 2.08 # wlj + bond_coeff @bond:CA_N2 481. 1.340 # ARG + bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) + bond_coeff @bond:CA_NA 427. 1.381 # GUA + bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) + bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro + bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines + bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL + bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile + bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) + bond_coeff @bond:CA_OH 450. 1.364 # + bond_coeff @bond:CA_OS 450. 1.364 # wlj + bond_coeff @bond:CA_P~ 220. 1.78 # + bond_coeff @bond:CA_SH 250. 1.74 # wlj + bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT + bond_coeff @bond:CB_C! 469. 1.40 # + bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA + bond_coeff @bond:CB_CD 469. 1.40 # TRP + bond_coeff @bond:CB_CN 447. 1.419 # TRP + bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) + bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA + bond_coeff @bond:CB_NA 436. 1.374 # wlj + bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS + bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA + bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA + bond_coeff @bond:CB_OS 340. 1.360 # wlj + bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) + bond_coeff @bond:CC_CF 512. 1.375 # HIS + bond_coeff @bond:CC_CG 518. 1.371 # HIS + bond_coeff @bond:CC_CT 317. 1.504 # HIS + bond_coeff @bond:CC_CV 512. 1.375 # HIS + bond_coeff @bond:CC_CW 518. 1.371 # HIS + bond_coeff @bond:CC_NA 422. 1.385 # HIS + bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CD_CC 469. 1.40 # TRP + bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE + bond_coeff @bond:CD_CN 469. 1.40 # TRP + bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA + bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA + bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) + bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) + bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE + bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based + bond_coeff @bond:CH_N~ 337. 1.449 # AA + bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA + bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR + bond_coeff @bond:CH_OS 320. 1.425 # SUG + bond_coeff @bond:CI_NC 502. 1.324 # ADE + bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT + bond_coeff @bond:CJ_CM 549. 1.350 # THY + bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT + bond_coeff @bond:CK_H5 367. 1.08 # + bond_coeff @bond:CK_HA 340. 1.08 # + bond_coeff @bond:CK_NA 440. 1.371 # + bond_coeff @bond:CK_NB 529. 1.304 # + bond_coeff @bond:CK_N§ 440. 1.371 # + bond_coeff @bond:CM_Br 300. 1.90 # wlj + bond_coeff @bond:CM_C= 549. 1.340 # wlj + bond_coeff @bond:CM_CM 549. 1.340 # wlj + bond_coeff @bond:CM_CT 317. 1.51 # wlj + bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT + bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 + bond_coeff @bond:CM_Cl 300. 1.725 # wlj + bond_coeff @bond:CM_F~ 420. 1.340 # wlj + bond_coeff @bond:CM_H4 367. 1.08 # + bond_coeff @bond:CM_HA 340. 1.08 # wlj + bond_coeff @bond:CM_HC 340. 1.08 # wlj + bond_coeff @bond:CM_I~ 250. 2.08 # wlj + bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT + bond_coeff @bond:CM_N~ 427. 1.381 # wlj + bond_coeff @bond:CM_N§ 448. 1.365 # + bond_coeff @bond:CM_OH 450. 1.370 # wlj + bond_coeff @bond:CM_OS 450. 1.370 # wlj + bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT + bond_coeff @bond:CN_NA 428. 1.38 # TRP + bond_coeff @bond:CO_C2 260. 1.526 # " + bond_coeff @bond:CO_C3 260. 1.526 # " + bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) + bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 + bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) + bond_coeff @bond:CP_NA 477. 1.343 # HIS + bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes + bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ + bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers + bond_coeff @bond:CP_SA__1 250. 1.74 # wlj + bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA + bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol + bond_coeff @bond:CP_S~ 250. 1.74 # wlj + bond_coeff @bond:CQ_H5 367. 1.08 # + bond_coeff @bond:CQ_HA 367. 1.08 # + bond_coeff @bond:CQ_N2 481. 1.340 # wlj + bond_coeff @bond:CQ_NC 502. 1.324 # + bond_coeff @bond:CQ_N~ 427. 1.381 # wlj + bond_coeff @bond:CR_Br 300. 1.87 # wlj + bond_coeff @bond:CR_CS 520. 1.370 # wlj + bond_coeff @bond:CR_Cl 300. 1.725 # wlj + bond_coeff @bond:CR_F~ 420. 1.354 # wlj + bond_coeff @bond:CR_H5 367. 1.08 # + bond_coeff @bond:CR_HA 367. 1.08 # + bond_coeff @bond:CR_I~ 250. 2.08 # wlj + bond_coeff @bond:CR_N2 481. 1.340 # wlj + bond_coeff @bond:CR_NA 477. 1.343 # HIS + bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) + bond_coeff @bond:CR_NC 461. 1.354 # wlj + bond_coeff @bond:CR_NS 477. 1.343 # HIS + bond_coeff @bond:CR_NX 477. 1.343 # HIS + bond_coeff @bond:CR_SA 250. 1.76 # wlj + bond_coeff @bond:CR_S~ 250. 1.76 # wlj + bond_coeff @bond:CS_Br 300. 1.87 # wlj + bond_coeff @bond:CS_CB 469. 1.424 # " + bond_coeff @bond:CS_CS 469. 1.424 # " + bond_coeff @bond:CS_CT 317. 1.495 # wlj + bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm + bond_coeff @bond:CS_Cl 300. 1.725 # wlj + bond_coeff @bond:CS_F~ 420. 1.354 # wlj + bond_coeff @bond:CS_HA 367. 1.080 # " + bond_coeff @bond:CS_I~ 250. 2.08 # wlj + bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:CT_Br 245. 1.945 # wlj + bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) + bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) + bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) + bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 + bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file + bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole + bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 + bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) + bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) + bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file + bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) + bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) + bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) + bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) + bond_coeff @bond:CT_NC 337. 1.449 # wlj azide + bond_coeff @bond:CT_NE 337. 1.475 # + bond_coeff @bond:CT_NM 337. 1.449 # + bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro + bond_coeff @bond:CT_NT 382. 1.448 # " + bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL + bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile + bond_coeff @bond:CT_N^ 337. 1.449 # wlj + bond_coeff @bond:CT_N~ 337. 1.449 # + bond_coeff @bond:CT_N§ 337. 1.475 # + bond_coeff @bond:CT_OH 320. 1.41 # + bond_coeff @bond:CT_OS 320. 1.41 # + bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 + bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) + bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) + bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) + bond_coeff @bond:CU_Br 300. 1.87 # wlj + bond_coeff @bond:CU_CA 469. 1.421 # " + bond_coeff @bond:CU_CS 469. 1.424 # wlj + bond_coeff @bond:CU_CW 520. 1.370 # wlj + bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 + bond_coeff @bond:CU_Cl 300. 1.725 # wlj + bond_coeff @bond:CU_F~ 420. 1.354 # wlj + bond_coeff @bond:CU_HA 367. 1.080 # " + bond_coeff @bond:CU_I~ 250. 2.08 # wlj + bond_coeff @bond:CU_NB 410. 1.320 # " + bond_coeff @bond:CU_N~ 427. 1.381 # wlj + bond_coeff @bond:CV_Br 300. 1.87 # wlj + bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG + bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole + bond_coeff @bond:CV_Cl 300. 1.725 # wlj + bond_coeff @bond:CV_F~ 420. 1.354 # wlj + bond_coeff @bond:CV_H4 367. 1.08 # + bond_coeff @bond:CV_HA 367. 1.08 # + bond_coeff @bond:CV_I~ 250. 2.08 # wlj + bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS + bond_coeff @bond:CW_Br 300. 1.87 # wlj + bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_C=__2 549. 1.365 # + bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans + bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG + bond_coeff @bond:CW_CW 512. 1.375 # + bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle + bond_coeff @bond:CW_Cl 300. 1.725 # wlj + bond_coeff @bond:CW_F~ 420. 1.354 # wlj + bond_coeff @bond:CW_H4 367. 1.08 # + bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj + bond_coeff @bond:CW_I~ 250. 2.08 # wlj + bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS + bond_coeff @bond:CW_NB 410. 1.394 # + bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans + bond_coeff @bond:CW_N~ 427. 1.381 # wlj + bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 + bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 + bond_coeff @bond:CW_SA 250. 1.74 # wlj + bond_coeff @bond:CW_S~ 250. 1.74 # wlj + bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG + bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP + bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP + bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP + bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene + bond_coeff @bond:CY_CT 280. 1.510 # " + bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj + bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 + bond_coeff @bond:CY_HC 340. 1.088 # " + bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT + bond_coeff @bond:CY_N^ 337. 1.449 # wlj + bond_coeff @bond:CY_N~ 337. 1.449 # wlj + bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 + bond_coeff @bond:CY_S~ 222. 1.81 # wlj + bond_coeff @bond:CZ_Br 330. 1.784 # wlj + bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) + bond_coeff @bond:CZ_Cl 330. 1.637 # wlj + bond_coeff @bond:CZ_F~ 450. 1.279 # wlj + bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 + bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 + bond_coeff @bond:C^_CY 317. 1.522 # wlj + bond_coeff @bond:C^_N^ 490. 1.335 # wlj + bond_coeff @bond:C^_O~ 570. 1.229 # wlj + bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 + bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 + bond_coeff @bond:C|_CT 317. 1.51 # wlj + bond_coeff @bond:C|_CZ 400. 1.444 # wlj + bond_coeff @bond:C|_C| 549. 1.345 # wlj + bond_coeff @bond:C|_HA 340. 1.08 # wlj + bond_coeff @bond:C|_HC 340. 1.08 # wlj + bond_coeff @bond:C|_NC 457. 1.290 # imine + bond_coeff @bond:C~_Br 300. 1.98 # + bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU + bond_coeff @bond:C~_C3 317. 1.522 # END + bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 + bond_coeff @bond:C~_CB 447. 1.419 # GUA + bond_coeff @bond:C~_CD 469. 1.40 # TYR + bond_coeff @bond:C~_CH 317. 1.522 # AA + bond_coeff @bond:C~_CJ 410. 1.444 # URA + bond_coeff @bond:C~_CM 410. 1.444 # THY + bond_coeff @bond:C~_CT 317. 1.522 # + bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 + bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT + bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 + bond_coeff @bond:C~_Cl 300. 1.79 # wlj + bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. + bond_coeff @bond:C~_F~ 420. 1.357 # wlj + bond_coeff @bond:C~_N= 457. 1.290 # imine + bond_coeff @bond:C~_NA 418. 1.388 # URAGUA + bond_coeff @bond:C~_NC 457. 1.358 # CYT + bond_coeff @bond:C~_NM 490. 1.335 # AA + bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT + bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo + bond_coeff @bond:C~_N~ 490. 1.335 # AA + bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA + bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP + bond_coeff @bond:C~_OH 450. 1.364 # TYR + bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 + bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA + bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. + bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene + bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 + bond_coeff @bond:D3_D3 340. 0.30 # JZV + bond_coeff @bond:DM_Br 300. 0.30 # wlj + bond_coeff @bond:DM_CA 367. 0.30 # wlj + bond_coeff @bond:DM_CM 340. 0.30 # wlj + bond_coeff @bond:DM_CT 340. 0.30 # wlj + bond_coeff @bond:DM_CZ 340. 0.30 # wlj + bond_coeff @bond:DM_Cl 300. 0.30 # wlj + bond_coeff @bond:DM_D3 340. 0.30 # JZV + bond_coeff @bond:DM_DM 340. 0.30 # wlj + bond_coeff @bond:DM_F~ 300. 0.30 # wlj + bond_coeff @bond:DM_HA 340. 0.30 # wlj + bond_coeff @bond:DM_HC 340. 0.30 # wlj + bond_coeff @bond:DM_HO 340. 0.10 # wlj + bond_coeff @bond:DM_HS 340. 0.10 # wlj + bond_coeff @bond:DM_H~ 340. 0.10 # wlj + bond_coeff @bond:DM_I~ 300. 0.30 # wlj + bond_coeff @bond:DM_N3 340. 0.30 # wlj + bond_coeff @bond:DM_NB 367. 0.30 # wlj + bond_coeff @bond:DM_NC 367. 0.30 # wlj + bond_coeff @bond:DM_NT 340. 0.30 # wlj + bond_coeff @bond:DM_N~ 367. 0.30 # wlj + bond_coeff @bond:DM_OH 340. 0.30 # wlj + bond_coeff @bond:DM_ON 340. 0.10 # wlj + bond_coeff @bond:DM_OS 340. 0.30 # wlj + bond_coeff @bond:DM_OY 340. 0.30 # wlj + bond_coeff @bond:DM_O~ 553. 0.30 # wlj + bond_coeff @bond:DM_SZ 340. 0.50 # wlj + bond_coeff @bond:DM_S~ 340. 0.50 # wlj + bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H2_N~ 434. 1.01 # AA + bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG + bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) + bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 + bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) + bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 + bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP + bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 + bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 + bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) + bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_N3 434. 1.01 # + bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS + bond_coeff @bond:H~_NT 434. 1.01 # + bond_coeff @bond:H~_N~ 434. 1.01 # AA + bond_coeff @bond:H~_N§ 434. 1.01 # + bond_coeff @bond:NA_NB 400. 1.349 # " + bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N + bond_coeff @bond:NB_SA 250. 1.73 # wlj + bond_coeff @bond:NB_S~ 250. 1.73 # wlj + bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine + bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide + bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso + bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin + bond_coeff @bond:NE_H~ 434. 1.01 # + bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro + bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA + bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA + bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 + bond_coeff @bond:NT_OH 320. 1.45 # wlj + bond_coeff @bond:NT_OS 320. 1.45 # wlj + bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! + bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW + bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB + bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL + bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo + bond_coeff @bond:N~_OH 400. 1.38 # wlj + bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide + bond_coeff @bond:N~_OS 320. 1.45 # wlj + bond_coeff @bond:N~_S~ 250. 1.73 # wlj + bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) + bond_coeff @bond:OA_CR 462. 1.357 # " + bond_coeff @bond:OA_NB 462. 1.399 # " + bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 + bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:OS_CR 462. 1.357 # " + bond_coeff @bond:OS_Cl 200. 1.69 # wlj + bond_coeff @bond:OS_NB 462. 1.399 # " + bond_coeff @bond:OS_OH 250. 1.47 # wlj + bond_coeff @bond:OS_OS 250. 1.47 # wlj + bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) + bond_coeff @bond:O~_P~ 525. 1.48 # + bond_coeff @bond:SY_C3 222. 1.81 # + bond_coeff @bond:SY_C8 222. 1.76 # + bond_coeff @bond:SY_CA 340. 1.77 # + bond_coeff @bond:SY_CM 340. 1.79 # + bond_coeff @bond:SY_CT 340. 1.77 # + bond_coeff @bond:SY_F~ 450. 1.60 # + bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT + bond_coeff @bond:SY_N~ 434. 1.67 # + bond_coeff @bond:SY_OH 450. 1.67 # + bond_coeff @bond:SY_OS 450. 1.67 # + bond_coeff @bond:SY_OY 700. 1.44 # + bond_coeff @bond:SZ_CT 340. 1.79 # + bond_coeff @bond:SZ_OY 700. 1.53 # + bond_coeff @bond:Si_Br 151. 2.19 # wlj + bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 + bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt + bond_coeff @bond:Si_Cl 223. 2.02 # wlj + bond_coeff @bond:Si_F~ 461. 1.57 # wlj + bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt + bond_coeff @bond:Si_I~ 108. 2.44 # wlj + bond_coeff @bond:Si_NT 266. 1.74 # wlj + bond_coeff @bond:Si_OH 374. 1.66 # wlj + bond_coeff @bond:Si_OS 374. 1.66 # wlj + bond_coeff @bond:Si_P~ 108. 2.25 # wlj + bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt + bond_coeff @bond:Si_S~ 144. 2.15 # wlj + bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA + bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) + bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding + bond_coeff @bond:XC_Cl 600. 1.60 # wlj + bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 + bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) + bond_coeff @bond:Zn_OH 94. 1.80 # " + bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H + bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H + bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* + @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* + @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* + @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* + @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* + @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* + @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* + @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* + @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* + @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* + @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* + @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* + @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* + @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* + @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* + @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* + @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* + @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* + @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* + @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* + @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* + @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* + @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* + @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* + @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* + @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* + @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* + @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* + @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* + @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* + @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* + @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* + @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* + @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* + @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* + @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* + @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* + @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* + @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* + @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* + @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* + @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* + @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* + @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* + @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* + @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* + @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* + @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* + @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* + @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* + @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* + @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* + @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* + @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* + @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* + @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* + @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* + @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* + @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* + @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* + @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* + @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* + @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* + @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* + @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* + @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* + @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* + @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* + @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* + @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* + @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* + @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* + @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* + @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* + @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* + @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* + @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* + @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* + @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* + @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* + @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* + } # (end of bonds by type) + + + # ------- Angle Interactions: ------- + # https://docs.lammps.org/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName parameters... + + + write_once("In Settings") { + angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) + angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) + angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) + angle_coeff @angle:C£_CT_HC 35. 109.5 # + angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) + angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) + angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) + angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) + angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) + angle_coeff @angle:HC_C£_CB 35. 126.8 # + angle_coeff @angle:HC_C£_CW 35. 126.8 # + angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj + angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj + angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP + angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 + angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C!_CA_C! 63. 120. # wlj + angle_coeff @angle:C!_CA_HA 35. 120. # wlj + angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH + angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE + angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 + angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 + angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj + angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA + angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 + angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC + angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB + angle_coeff @angle:C!_N~_S~ 70. 117. # wlj + angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS + angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 + angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET + angle_coeff @angle:C2_C2_CO 63.0 112.4 # " + angle_coeff @angle:C2_C2_F~ 50. 109.5 # + angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 + angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit + angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 + angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) + angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) + angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) + angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) + angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) + angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) + angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) + angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes + angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 + angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE + angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols + angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:C2_CO_OS 80.0 109.5 # " + angle_coeff @angle:C2_CS_CC 70. 125. # + angle_coeff @angle:C2_CS_CG 70. 125. # + angle_coeff @angle:C2_CS_CW 70. 125. # + angle_coeff @angle:C2_CT_C2 40. 109.5 # + angle_coeff @angle:C2_CT_C3 40. 109.5 # + angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN + angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN + angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS + angle_coeff @angle:C2_NT_C2 51.8 107.2 # " + angle_coeff @angle:C2_NT_C3 51.8 107.2 # " + angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C2_N~_C3 50. 121.9 # + angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based + angle_coeff @angle:C2_OS_CO 100.0 113.0 # " + angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) + angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C2_SH_LP 150. 96.7 # + angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) + angle_coeff @angle:C2_S~_LP 150. 96.7 # + angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes + angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE + angle_coeff @angle:C3_C2_CO 63.0 112.4 # " + angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 + angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols + angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE + angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL + angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE + angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** + angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR + angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess + angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY + angle_coeff @angle:C3_CO_C3 40.0 109.5 # " + angle_coeff @angle:C3_CO_OS 80.0 109.5 # " + angle_coeff @angle:C3_CT_C3 40. 109.5 # + angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT + angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI + angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) + angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) + angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) + angle_coeff @angle:C3_N3_H3 35. 109.5 # + angle_coeff @angle:C3_NT_C3 51.8 107.2 # " + angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:C3_N~_H~ 38. 118.4 # + angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden + angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines + angle_coeff @angle:C3_N§_CK 70. 128.8 # + angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) + angle_coeff @angle:C3_OS_CO 100.0 113.0 # " + angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based + angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:C3_SH_LP 150. 96.7 # + angle_coeff @angle:C3_S~_LP 150. 96.7 # + angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C8_SY_C3 62. 98.9 # + angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:C9_C8_SY 70. 118. # + angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone + angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj + angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CA_NC 70. 121.5 # + angle_coeff @angle:C=_CM_CM 85. 117.0 # + angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj + angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj + angle_coeff @angle:C=_CM_OH 70. 123. # wlj + angle_coeff @angle:C=_CM_OS 70. 123. # wlj + angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj + angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C=_C~_CT 70. 116. # wlj + angle_coeff @angle:C=_C~_HC 80. 116. # wlj + angle_coeff @angle:C=_C~_O~ 80. 124. # wlj + angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CA_C!_C! 63. 120. # wlj + angle_coeff @angle:CA_C!_CA 63. 120. # wlj + angle_coeff @angle:CA_C!_CB 63. 120. # wlj + angle_coeff @angle:CA_C!_CR 63. 120. # wlj + angle_coeff @angle:CA_C!_CS 63. 120. # wlj + angle_coeff @angle:CA_C!_CU 63. 120. # wlj + angle_coeff @angle:CA_C!_CV 63. 120. # wlj + angle_coeff @angle:CA_C!_CW 63. 120. # wlj + angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD + angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C=_CM 85. 117.0 # + angle_coeff @angle:CA_C=_HC 35. 123.3 # + angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C! 63. 120. # wlj + angle_coeff @angle:CA_CA_C= 70. 124. # wlj + angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CB 63. 120. # wlj + angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) + angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) + angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole + angle_coeff @angle:CA_CA_CY 70. 120.7 # " + angle_coeff @angle:CA_CA_CZ 70. 120. # wlj + angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj + angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp + angle_coeff @angle:CA_CA_DM 10.0 90. # dummy + angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj + angle_coeff @angle:CA_CA_HA 35. 120. # + angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj + angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj + angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium + angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) + angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " + angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro + angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines + angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " + angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CA_CA_OH 70. 120. # + angle_coeff @angle:CA_CA_OS 70. 120. # wlj + angle_coeff @angle:CA_CA_SH 70. 120. # wlj + angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj + angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) + angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE + angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) + angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE + angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 + angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CD_CD 85. 120. # PHE + angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 + angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT + angle_coeff @angle:CA_CM_CM 85. 117.0 # + angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp + angle_coeff @angle:CA_CM_HC 35. 123.3 # + angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP + angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CA_CT_C2 63.0 114.0 # " + angle_coeff @angle:CA_CT_CA 40.0 109.5 # " + angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj + angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CA_CT_HC 35. 109.5 # + angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT + angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj + angle_coeff @angle:CA_CT_OS 50. 109.5 # + angle_coeff @angle:CA_CT_P~ 43. 109.5 # " + angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CA_CU_HA 35. 128.6 # " + angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai + angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj + angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " + angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_C|_C| 85. 117.0 # + angle_coeff @angle:CA_C|_HC 35. 123.3 # + angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide + angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj + angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj + angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) + angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG + angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) + angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj + angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium + angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj + angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA + angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) + angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " + angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE + angle_coeff @angle:CA_NC_CQ 70. 118.6 # + angle_coeff @angle:CA_NC_CT 50. 118. # wlj + angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 + angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG + angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine + angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT + angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT + angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj + angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 + angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG + angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG + angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " + angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide + angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CT 50. 118. # wlj + angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj + angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj + angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) + angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " + angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OH_HO 35. 113.0 # + angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 + angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 + angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll + angle_coeff @angle:CA_OS_SY 62.0 123.0 # + angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj + angle_coeff @angle:CA_SY_CT 62.0 102.0 # + angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 + angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 + angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj + angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT + angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) + angle_coeff @angle:CB_C!_C! 63. 120. # wlj + angle_coeff @angle:CB_CA_CB 63. 120. # wlj + angle_coeff @angle:CB_CA_CT 70. 128.6 # + angle_coeff @angle:CB_CA_CW 63.0 106.4 # + angle_coeff @angle:CB_CA_HA 35. 120.0 # + angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE + angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) + angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE + angle_coeff @angle:CB_CB_CB 63. 120. # wlj + angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) + angle_coeff @angle:CB_CB_CS 70. 107.3 # " + angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) + angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE + angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE + angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj + angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE + angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP + angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CC_NA 70. 104.4 # + angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) + angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP + angle_coeff @angle:CB_CN_NA 70. 104.4 # + angle_coeff @angle:CB_CS_CG 85. 106.4 # + angle_coeff @angle:CB_CS_CS 70. 107.3 # " + angle_coeff @angle:CB_CS_CT 70. 128.6 # + angle_coeff @angle:CB_CS_CW 85. 106.4 # + angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT + angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) + angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) + angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA + angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai + angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj + angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 + angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj + angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj + angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj + angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj + angle_coeff @angle:CB_NA_NB 56. 113.1 # " + angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE + angle_coeff @angle:CB_NB_CK 70. 103.8 # + angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " + angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE + angle_coeff @angle:CB_NC_CQ 70. 111.0 # + angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE + angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE + angle_coeff @angle:CB_N§_CK 70. 105.4 # + angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) + angle_coeff @angle:CB_N§_CT 70. 125.8 # + angle_coeff @angle:CB_N§_H~ 30. 125.8 # + angle_coeff @angle:CB_OS_DM 10.0 125. # wlj + angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj + angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CA_HA 35. 120.0 # + angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) + angle_coeff @angle:CC_CT_HC 35. 109.5 # + angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) + angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) + angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) + angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) + angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) + angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 + angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP + angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) + angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) + angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) + angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) + angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN + angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN + angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE + angle_coeff @angle:CE_N§_CT 70. 128.8 # + angle_coeff @angle:CE_N§_H~ 35. 127.3 # + angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) + angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj + angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj + angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) + angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) + angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) + angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) + angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) + angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) + angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU + angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar + angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS + angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 + angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG + angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 + angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG + angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar + angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) + angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 + angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 + angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) + angle_coeff @angle:CH_NT_C2 51.8 107.2 # " + angle_coeff @angle:CH_NT_C3 51.8 107.2 # " + angle_coeff @angle:CH_NT_CH 51.8 107.2 # " + angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based + angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) + angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT + angle_coeff @angle:CH_N§_CK 70. 128.8 # + angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG + angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) + angle_coeff @angle:CH_OS_CO 100.0 113.0 # " + angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG + angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG + angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT + angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT + angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT + angle_coeff @angle:CJ_CM_CT 85. 119.7 # + angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA + angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA + angle_coeff @angle:CJ_N§_CT 70. 121.2 # + angle_coeff @angle:CJ_N§_H~ 35. 119.2 # + angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj + angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj + angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) + angle_coeff @angle:CK_N§_CT 70. 128.8 # + angle_coeff @angle:CK_N§_H~ 30. 128.8 # + angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj + angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj + angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj + angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj + angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CM_C=_N= 70. 121.2 # + angle_coeff @angle:CM_C=_NC 70. 121.5 # + angle_coeff @angle:CM_C=_N~ 70. 120.1 # + angle_coeff @angle:CM_CA_N2 70. 120.1 # + angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CA_NC 70. 121.5 # + angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY + angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj + angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj + angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT + angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj + angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj + angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:CM_CM_H4 35. 119.7 # + angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj + angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_CM_N§ 70. 121.2 # + angle_coeff @angle:CM_CM_OH 70. 123. # wlj + angle_coeff @angle:CM_CM_OS 70. 123. # wlj + angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT + angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm + angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj + angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj + angle_coeff @angle:CM_CT_HC 35. 109.5 # + angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT + angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT + angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj + angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_C~_NA 70. 114.1 # THY + angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj + angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY + angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 + angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 + angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA + angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 + angle_coeff @angle:CM_N§_CT 70. 121.2 # + angle_coeff @angle:CM_N§_H~ 35. 119.2 # + angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj + angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT + angle_coeff @angle:CN_CA_HA 35. 120.0 # + angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) + angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP + angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose + angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose + angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose + angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CM_HC 35. 123.3 # + angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes + angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) + angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 + angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene + angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj + angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ + angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine + angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj + angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj + angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj + angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) + angle_coeff @angle:CR_NA_NB 56. 113.1 # " + angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj + angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles + angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 + angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 + angle_coeff @angle:CR_NB_CW 70. 110.0 # + angle_coeff @angle:CR_NB_DM 10.0 125. # wlj + angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 + angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles + angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole + angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj + angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 + angle_coeff @angle:CR_OS_CW 70. 104.0 # " + angle_coeff @angle:CR_OS_DM 10.0 125. # wlj + angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles + angle_coeff @angle:CR_SY_CT 62.0 102.0 # + angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj + angle_coeff @angle:CR_S~_DM 10.0 130. # wlj + angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CS_CB_CA 85. 134.9 # + angle_coeff @angle:CS_CB_CC 85. 108.8 # + angle_coeff @angle:CS_CB_CD 85. 134.9 # + angle_coeff @angle:CS_CB_CN 85. 108.8 # + angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 + angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj + angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj + angle_coeff @angle:CS_CS_C! 70. 127.5 # " + angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:CS_CS_HA 35. 127.5 # " + angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj + angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj + angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:CS_CW_C! 70. 132.1 # " + angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm + angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 + angle_coeff @angle:CS_CW_HA 35. 132.1 # " + angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA + angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj + angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding + angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) + angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " + angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) + angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) + angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm + angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj + angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj + angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose + angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose + angle_coeff @angle:CT_CS_CW 70. 125. # + angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj + angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj + angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file + angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj + angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 + angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) + angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 + angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj + angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 + angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 + angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide + angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD + angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro + angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) + angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG + angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 + angle_coeff @angle:CT_CT_N§ 50. 109.5 # + angle_coeff @angle:CT_CT_OH 50. 109.5 # + angle_coeff @angle:CT_CT_OS 50. 109.5 # + angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 + angle_coeff @angle:CT_CT_P~ 43. 109.5 # " + angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS + angle_coeff @angle:CT_CT_SY 50.0 108.6 # + angle_coeff @angle:CT_CT_SZ 50.0 108.6 # + angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt + angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 + angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 + angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 + angle_coeff @angle:CT_CW_CW 70. 120.00 # + angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj + angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 + angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP + angle_coeff @angle:CT_CY_CT 35. 114.3 # " + angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) + angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj + angle_coeff @angle:CT_C~_CA 70. 116. # wlj + angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 + angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj + angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 + angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj + angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_C~_NM 70. 116.6 # + angle_coeff @angle:CT_C~_N~ 70. 116.6 # + angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 + angle_coeff @angle:CT_C~_O~ 80. 120.4 # + angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 + angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj + angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj + angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 + angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 + angle_coeff @angle:CT_N2_CT 50. 118. # + angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) + angle_coeff @angle:CT_N2_H~ 35. 118.4 # + angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 + angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS + angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo + angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide + angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso + angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) + angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro + angle_coeff @angle:CT_NT_C2 51.8 107.2 # " + angle_coeff @angle:CT_NT_C3 51.8 107.2 # " + angle_coeff @angle:CT_NT_CH 51.8 107.2 # " + angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) + angle_coeff @angle:CT_NT_H~ 35.0 109.5 # + angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT + angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " + angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 + angle_coeff @angle:CT_N~_H~ 38. 118.4 # + angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OH_HO 55. 108.5 # + angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 + angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 + angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj + angle_coeff @angle:CT_OS_CT 60. 109.5 # + angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_OS_P~ 100. 120.5 # + angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj + angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS + angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 + angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) + angle_coeff @angle:CT_SH_LP 150. 96.7 # + angle_coeff @angle:CT_SY_CT 62.0 102.0 # + angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp + angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 + angle_coeff @angle:CT_SZ_CT 62.0 96.0 # + angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt + angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj + angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj + angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj + angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) + angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj + angle_coeff @angle:CT_S~_LP 150. 96.7 # + angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 + angle_coeff @angle:CU_CA_HA 35. 128.2 # " + angle_coeff @angle:CU_CS_CW 70. 103.8 # " + angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj + angle_coeff @angle:CU_NB_NA 70. 104.1 # " + angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA + angle_coeff @angle:CU_NB_OS 70. 105.3 # " + angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 + angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai + angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai + angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj + angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine + angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG + angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG + angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole + angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 + angle_coeff @angle:CV_CW_OA 70. 108.0 # " + angle_coeff @angle:CV_CW_OS 70. 108.0 # " + angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA + angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA + angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 + angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 + angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles + angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj + angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) + angle_coeff @angle:CW_CS_C! 70. 125.7 # " + angle_coeff @angle:CW_CS_CS 70. 107.3 # " + angle_coeff @angle:CW_CS_CW 70. 103.8 # " + angle_coeff @angle:CW_CS_HA 35. 125.7 # " + angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG + angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) + angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG + angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj + angle_coeff @angle:CW_CV_C! 70. 125.7 # " + angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " + angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 + angle_coeff @angle:CW_CW_NA 70. 120.0 # + angle_coeff @angle:CW_CW_NB 70. 120.0 # + angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT + angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " + angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj + angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " + angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 + angle_coeff @angle:CW_NB_NA 70. 104.1 # " + angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT + angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW + angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW + angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj + angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj + angle_coeff @angle:CW_OA_NB 70. 108.9 # " + angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan + angle_coeff @angle:CW_OS_DM 10.0 125. # wlj + angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj + angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj + angle_coeff @angle:CW_S~_DM 10.0 130. # wlj + angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG + angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG + angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP + angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP + angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP + angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj + angle_coeff @angle:CY_CT_HC 37.5 110.7 # " + angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj + angle_coeff @angle:CY_CY_CA 37.5 121.3 # " + angle_coeff @angle:CY_CY_CP 37.5 121.3 # " + angle_coeff @angle:CY_CY_CT 37.5 117.2 # " + angle_coeff @angle:CY_CY_CY 30.0 83.0 # " + angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 + angle_coeff @angle:CY_CY_C^ 63. 85.0 # " + angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 + angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT + angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj + angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " + angle_coeff @angle:CY_CY_O^ 50. 90.0 # " + angle_coeff @angle:CY_CY_S~ 55. 128.0 # " + angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " + angle_coeff @angle:CY_C^_O~ 80. 134.0 # " + angle_coeff @angle:CY_N^_CT 50. 126.0 # " + angle_coeff @angle:CY_N^_C^ 50. 94.0 # " + angle_coeff @angle:CY_N~_C~ 55. 128.0 # " + angle_coeff @angle:CY_N~_H~ 40. 113.0 # " + angle_coeff @angle:CY_O^_CY 60. 90.0 # " + angle_coeff @angle:CY_S~_CT 62. 94.0 # " + angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj + angle_coeff @angle:CZ_CY_HC 35. 116.0 # " + angle_coeff @angle:CZ_C~_O~ 80. 123.0 # + angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 + angle_coeff @angle:C^_N^_CT 55. 127.0 # " + angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj + angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) + angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj + angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj + angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj + angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj + angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj + angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj + angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj + angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU + angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP + angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 + angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) + angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj + angle_coeff @angle:C~_CA_HA 35. 120.0 # + angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA + angle_coeff @angle:C~_CB_CW 70. 130. # wlj + angle_coeff @angle:C~_CB_NB 70. 130. # GUA + angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj + angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) + angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA + angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA + angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE + angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA + angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA + angle_coeff @angle:C~_CM_C3 85. 119.7 # THY + angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY + angle_coeff @angle:C~_CM_CM 85. 120.7 # + angle_coeff @angle:C~_CM_CT 70. 119.7 # + angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT + angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj + angle_coeff @angle:C~_CM_HA 35. 119.7 # + angle_coeff @angle:C~_CM_HC 35. 119.7 # + angle_coeff @angle:C~_CS_CW 70. 130. # wlj + angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) + angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA + angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj + angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:C~_CT_HC 35. 109.5 # + angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues + angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj + angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj + angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 + angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj + angle_coeff @angle:C~_CV_NB 70. 130. # GUA + angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT + angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj + angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj + angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 + angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 + angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check + angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA + angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA + angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) + angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT + angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check + angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:C~_NM_CT 50. 121.9 # + angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT + angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo + angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) + angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! + angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj + angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) + angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj + angle_coeff @angle:C~_N~_CT 50. 121.9 # + angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj + angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj + angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** + angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) + angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj + angle_coeff @angle:C~_N~_OS 70. 108.6 # " + angle_coeff @angle:C~_N~_S~ 70. 112. # wlj + angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) + angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT + angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT + angle_coeff @angle:C~_N§_CM 70. 121.6 # + angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 + angle_coeff @angle:C~_N§_CT 70. 117.6 # + angle_coeff @angle:C~_N§_H~ 35. 119.2 # + angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH + angle_coeff @angle:C~_OS_C2 83. 116.9 # + angle_coeff @angle:C~_OS_C3 83. 116.9 # + angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj + angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 + angle_coeff @angle:C~_OS_CT 83. 116.9 # " + angle_coeff @angle:C~_O~_DM 35. 113.0 # + angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 + angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 + angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 + angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV + angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV + angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj + angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj + angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj + angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj + angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj + angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj + angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj + angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj + angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj + angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV + angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj + angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj + angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV + angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj + angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj + angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj + angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj + angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj + angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj + angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj + angle_coeff @angle:DM_N3_CA 10.0 100. # wlj + angle_coeff @angle:DM_N3_CR 10.0 100. # wlj + angle_coeff @angle:DM_N3_CT 10.0 100. # wlj + angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj + angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj + angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj + angle_coeff @angle:DM_O~_DM 10. 117.0 # + angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj + angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj + angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj + angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj + angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj + angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) + angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj + angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj + angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG + angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS + angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H4_CW_NA 35. 120.0 # + angle_coeff @angle:H5_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole + angle_coeff @angle:HA_CA_DM 2.0 90. # dummy + angle_coeff @angle:HA_CA_NA 35. 120.0 # + angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) + angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj + angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj + angle_coeff @angle:HA_CK_N§ 35. 120.0 # + angle_coeff @angle:HA_CM_NA 35. 120.0 # + angle_coeff @angle:HA_CQ_NC 35. 115.45 # + angle_coeff @angle:HA_CR_NA 35. 120.0 # + angle_coeff @angle:HA_CR_NB 35. 120.0 # + angle_coeff @angle:HA_CR_OA 35. 117.0 # " + angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole + angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj + angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 + angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj + angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole + angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj + angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP + angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 + angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj + angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj + angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CM_N§ 35. 119.1 # + angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 + angle_coeff @angle:HC_CO_N§ 35. 109.5 # + angle_coeff @angle:HC_CS_CB 35. 126.8 # + angle_coeff @angle:HC_CS_CW 35. 126.8 # + angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj + angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj + angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) + angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA + angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole + angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj + angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 + angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj + angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 + angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj + angle_coeff @angle:HC_CT_N2 35. 109.5 # + angle_coeff @angle:HC_CT_N3 35. 109.5 # + angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:HC_CT_NC 35. 109.5 # + angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:HC_CT_NM 35. 109.5 # + angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro + angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) + angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG + angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile + angle_coeff @angle:HC_CT_N~ 35. 109.5 # + angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) + angle_coeff @angle:HC_CT_OH 35. 109.5 # + angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG + angle_coeff @angle:HC_CT_P+ 41. 109.5 # " + angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) + angle_coeff @angle:HC_CT_SH 35. 109.5 # + angle_coeff @angle:HC_CT_S~ 35. 109.5 # + angle_coeff @angle:HC_CY_CA 35. 114.0 # " + angle_coeff @angle:HC_CY_CP 35. 114.0 # " + angle_coeff @angle:HC_CY_CT 35. 114.3 # " + angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " + angle_coeff @angle:HC_CY_HC 35. 114.3 # " + angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT + angle_coeff @angle:HC_CY_N^ 35. 111.0 # " + angle_coeff @angle:HC_CY_N~ 35. 108.0 # " + angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " + angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " + angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " + angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) + angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check + angle_coeff @angle:HC_C~_N~ 40. 114. # wlj + angle_coeff @angle:HC_C~_OH 40. 115. # " + angle_coeff @angle:HC_C~_OS 40. 115. # " + angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj + angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) + angle_coeff @angle:HO_OH_Zn 100. 126. # + angle_coeff @angle:HS_SH_HS 35. 92.07 # + angle_coeff @angle:HS_SH_LP 150. 96.7 # + angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 + angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj + angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based + angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG + angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** + angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj + angle_coeff @angle:H~_N~_SY 100.0 111.0 # + angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj + angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt + angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt + angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj + angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj + angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj + angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj + angle_coeff @angle:LP_N=_C! 150.0 120.0 # + angle_coeff @angle:LP_N=_C= 150.0 120.0 # + angle_coeff @angle:LP_N=_CA 150.0 120.0 # + angle_coeff @angle:LP_N=_CM 150.0 120.0 # + angle_coeff @angle:LP_N=_N= 150.0 120.0 # + angle_coeff @angle:LP_NB_CP 150.0 128.0 # + angle_coeff @angle:LP_NB_CR 150.0 128.0 # + angle_coeff @angle:LP_NB_CU 150.0 128.0 # + angle_coeff @angle:LP_NB_CV 150.0 128.0 # + angle_coeff @angle:LP_NB_NH 150.0 128.0 # + angle_coeff @angle:LP_NB_NS 150.0 128.0 # + angle_coeff @angle:LP_NB_NX 150.0 128.0 # + angle_coeff @angle:LP_NB_OA 150.0 128.0 # + angle_coeff @angle:LP_NB_SA 150.0 128.0 # + angle_coeff @angle:LP_NC_C! 150.0 120.0 # + angle_coeff @angle:LP_NC_C= 150.0 120.0 # + angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 + angle_coeff @angle:LP_NC_CB 150.0 120.0 # + angle_coeff @angle:LP_NC_CM 150.0 120.0 # + angle_coeff @angle:LP_NC_CQ 150.0 120.0 # + angle_coeff @angle:LP_NC_CT 150.0 120.0 # + angle_coeff @angle:LP_NC_CZ 150.0 120.0 # + angle_coeff @angle:LP_NC_C° 150.0 120.0 # + angle_coeff @angle:LP_NC_H~ 150.0 120.0 # + angle_coeff @angle:LP_NC_NC 150.0 120.0 # + angle_coeff @angle:LP_NC_OH 150.0 120.0 # + angle_coeff @angle:LP_NC_OS 150.0 120.0 # + angle_coeff @angle:LP_NC_S~ 150.0 120.0 # + angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # + angle_coeff @angle:LP_OA_CB 150.0 126.0 # + angle_coeff @angle:LP_OA_CR 150.0 126.0 # + angle_coeff @angle:LP_OA_CW 150.0 126.0 # + angle_coeff @angle:LP_OA_NB 150.0 126.0 # + angle_coeff @angle:LP_SA_CB 150.0 134.0 # + angle_coeff @angle:LP_SA_CP 150.0 134.0 # + angle_coeff @angle:LP_SA_CR 150.0 134.0 # + angle_coeff @angle:LP_SA_NB 150.0 134.0 # + angle_coeff @angle:LP_SH_LP 10. 160.0 # + angle_coeff @angle:LP_S~_LP 10. 160.0 # + angle_coeff @angle:LP_S~_S~ 150. 96.7 # + angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) + angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA + angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj + angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj + angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol + angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj + angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check + angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check + angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? + angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) + angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah + angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CK_H5 35. 123.05 # + angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj + angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:NA_CM_H4 35. 119.1 # + angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA + angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj + angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) + angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) + angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj + angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP + angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 + angle_coeff @angle:NA_CR_NB__3 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 + angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj + angle_coeff @angle:NA_CR_SY 70. 120. # wlj + angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) + angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm + angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ + angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) + angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA + angle_coeff @angle:NA_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CK_H5 35. 123.05 # + angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj + angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj + angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj + angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles + angle_coeff @angle:NB_CR_OS 70. 115.0 # " + angle_coeff @angle:NB_CR_SA 70. 115.0 # " + angle_coeff @angle:NB_CR_SY 70. 120. # wlj + angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj + angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " + angle_coeff @angle:NB_CR_S~__3 70. 113.6 # wlj + angle_coeff @angle:NB_CU_CS 70. 111.9 # " + angle_coeff @angle:NB_CU_CT 70. 118.9 # " + angle_coeff @angle:NB_CU_CZ 70. 118.9 # + angle_coeff @angle:NB_CU_HA 35. 118.9 # " + angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj + angle_coeff @angle:NB_CW_CS 70. 111.9 # " + angle_coeff @angle:NB_CW_CT 70. 118.9 # " + angle_coeff @angle:NB_NA_CA 70. 118.4 # " + angle_coeff @angle:NB_NA_CT 70. 118.4 # " + angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " + angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 + angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 + angle_coeff @angle:NB_NB_DM 10.0 125. # wlj + angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 + angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole + angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles + angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole + angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW + angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole + angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles + angle_coeff @angle:NB_OS_DM 10.0 125. # wlj + angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole + angle_coeff @angle:NB_S~_DM 10.0 130. # wlj + angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new + angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj + angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 + angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT + angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine + angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT + angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG + angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CA_OH 70. 120. # wlj + angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) + angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ + angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE + angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai + angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj + angle_coeff @angle:NC_CQ_NC 70. 129.1 # + angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj + angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check + angle_coeff @angle:NC_C~_NA 70. 118.6 # + angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT + angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide + angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:NM_C~_O~ 80. 122.9 # + angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj + angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA + angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA + angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT + angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT + angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT + angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 + angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT + angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA + angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA + angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC + angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS + angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA + angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG + angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj + angle_coeff @angle:N^_CT_CT 80. 110.0 # " + angle_coeff @angle:N^_CT_C~ 80. 113.0 # " + angle_coeff @angle:N^_CT_HC 35. 109.5 # " + angle_coeff @angle:N^_CY_S~ 55. 109.0 # " + angle_coeff @angle:N^_C^_CY 70. 91.0 # " + angle_coeff @angle:N^_C^_O~ 80. 134.0 # " + angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA + angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA + angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj + angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj + angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) + angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT + angle_coeff @angle:N~_CY_C^ 70. 117.0 # " + angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) + angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) + angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 + angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj + angle_coeff @angle:N~_OS_CB 70. 104.5 # " + angle_coeff @angle:N~_SY_CA 100. 103.0 # + angle_coeff @angle:N~_SY_CT 100.0 103.0 # + angle_coeff @angle:N~_Zn_N~ 20. 109.5 # + angle_coeff @angle:N~_Zn_O~ 20. 109.5 # + angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE + angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA + angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG + angle_coeff @angle:N§_CK_H5 35. 123.05 # + angle_coeff @angle:N§_CK_NB 70. 113.9 # + angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT + angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 + angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT + angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) + angle_coeff @angle:N§_CT_OS 50. 109.5 # + angle_coeff @angle:N§_C~_NA 70. 115.4 # URA + angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT + angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT + angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 + angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) + angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) + angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan + angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ + angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj + angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OH_SY_CA 75.0 96.4 # + angle_coeff @angle:OH_SY_CT 75.0 96.4 # + angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro + angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion + angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP + angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj + angle_coeff @angle:OS_CM_HC 35. 114.5 # + angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose + angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose + angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) + angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 + angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan + angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj + angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj + angle_coeff @angle:OS_C~_CT 81. 111.4 # " + angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT + angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) + angle_coeff @angle:OS_SY_F~ 62.0 107.0 # + angle_coeff @angle:OS_SY_OY 62.0 107.0 # + angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj + angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) + angle_coeff @angle:OY_SY_CA 74. 107.2 # + angle_coeff @angle:OY_SY_CT 74.0 108.9 # + angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 + angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT + angle_coeff @angle:OY_SY_N~ 120.0 107.0 # + angle_coeff @angle:OY_SY_OH 74.0 108.7 # + angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F + angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # + angle_coeff @angle:OY_SZ_CT 74.0 107.0 # + angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy + angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj + angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj + angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj + angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin + angle_coeff @angle:O~_C~_O2 80. 126.0 # adk + angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 + angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 + angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues + angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check + angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) + angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) + angle_coeff @angle:P~_CA_CA 85. 119.4 # + angle_coeff @angle:P~_OS_P~ 100. 120.5 # + angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj + angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) + angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ + angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj + angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj + angle_coeff @angle:SY_CA_CA 85. 119.4 # + angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT + angle_coeff @angle:SY_CT_HC 35.0 109.5 # + angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT + angle_coeff @angle:SY_N~_CT 50. 120.0 # + angle_coeff @angle:SY_OH_HO 74.0 110.0 # + angle_coeff @angle:SZ_CT_HC 35.0 109.5 # + angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt + angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj + angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj + angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj + angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT + angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 + angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj + angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj + angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj + angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 + angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 + angle_coeff @angle:YC_CY_CY 30.0 79.2 # " + angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H + angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H + angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* + @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* + @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C2_N2_H2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C2_N2_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_N3_H3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:C2_NT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_NT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_NT_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_N~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_N~_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C2_N~_H~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C2_OH_HO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C2_OS_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C2_OS_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_OS_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C2_OS_HO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C2_OS_P~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:C2_SH_HS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C3_C2_NT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C3_C2_OH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C3_C2_OS @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C3_C7_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_C8_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_CH_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C3_CH_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C3_CH_NT 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@atom:*_b*_aCM*_d*_i* + @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C!_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_C!_CR @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CA_C!_CS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:CA_C!_CU @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:CA_C!_CV @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CA_C!_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_C!_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_C!_NE @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CA_C2_CH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CA_C=_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_C=_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CA_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CA_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CA_CA_C= @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CA_CA_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CA_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CA_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CA_CA_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_CA_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CA_CA_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CA_CW @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CA_CA_CY @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CA_CA_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CA_CA_Cl @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CA_CA_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:CA_CA_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_CA_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CA_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CA_CA_I~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CA_CA_N2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CA_CA_N3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CA_CA_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CA_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CA_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_CA_NO @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CA_CA_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CA_CA_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CA_CA_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_CA_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_CA_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CA_SH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CA_CA_Si @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:CA_CB_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CB_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CB_CC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CA_CB_CN @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CA_CB_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CB_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CB_NC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CA_CC_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CD_CD @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CA_CF_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CH_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CJ_CJ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CA_CM_CM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CA_CM_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CM_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CN_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CN_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CT_Br @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CA_CT_C2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CA_CT_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_CT_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_CT_C~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CA_CT_F~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CA_CT_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_CT_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CT_NT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CA_CT_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_CT_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_CT_OS @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CA_CT_P~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CA_CT_S~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CA_CU_HA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CA_CV_CB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CA_CV_NB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CA_CW_NA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CA_CY_O^ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CA_CZ_CZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CA_CZ_NZ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CA_Cl_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_Cl_XC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CA_C|_C| @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* + @angle:CA_C|_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_C~_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_C~_HC @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CA_C~_N~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CA_C~_O2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CA_C~_OH @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CA_C~_O~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CA_F~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_I~_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CA_I~_XI @atom:*_b*_aCA*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CA_N2_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CA_N2_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_N2_H2 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:CA_N2_H3 @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:CA_N2_H~ @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CA_N3_CT @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CA_N3_H3 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@angle:CH_CH_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_CH_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_CH_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_CH_N§ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CH_CH_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_CH_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_CT_NT @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CH_C~_N~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CH_C~_O2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CH_C~_OH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CH_C~_OS @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CH_C~_O~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CH_NT_C2 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CH_NT_C3 @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CH_NT_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_NT_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N~_H~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CH_N§_CJ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:CH_N§_CK @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* + @angle:CH_OH_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_CH @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CH_OS_CO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CH_OS_HO @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CH_OS_P~ @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* + @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* + @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* + @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* + @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* + @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* + @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* + @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:CT_CT_OH 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@atom:*_b*_aBr*_d*_i* + @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* 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@atom:*_b*_aC^*_d*_i* + @angle:CY_CY_HC @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CY_CY_NT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:CY_CY_N^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:CY_CY_N~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:CY_CY_O^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:CY_CY_S~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:CY_CZ_CZ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:CY_C^_O~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C|_C=_CM 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@atom:*_b*_aCH*_d*_i* + @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* + @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* + @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* + @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* + @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* + @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* + @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* + @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* + @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* + @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* + @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* + @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:HC_CT_NM @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* + @angle:HC_CT_NO @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* + @angle:HC_CT_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CT_NY @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:HC_CT_NZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:HC_CT_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CT_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:HC_CT_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_CT_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HC_CT_P+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* + @angle:HC_CT_P~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HC_CT_SH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:HC_CT_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CY_CA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:HC_CY_CP @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:HC_CY_CT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:HC_CY_C^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:HC_CY_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_CY_NT @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:HC_CY_N^ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* + @angle:HC_CY_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_CY_O^__1 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_O^__2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* + @angle:HC_CY_S~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:HC_CZ_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:HC_C~_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:HC_C~_N~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:HC_C~_OH @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:HC_C~_OS @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:HO_OH_DM @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:HO_OH_P~ @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:HO_OH_Zn @atom:*_b*_aHO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aZn*_d*_i* + @angle:HS_SH_HS @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* + @angle:HS_SH_LP @atom:*_b*_aHS*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:H~_N2_CR @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:H~_N2_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N3_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NE_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:H~_NE_C~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:H~_NT_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_NY_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_H~ @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:H~_N~_OH @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:H~_N~_SY @atom:*_b*_aH~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:H~_Si_CA @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:H~_Si_CT @atom:*_b*_aH~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* + 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@atom:*_b*_aCR*_d*_i* + @angle:LP_NB_CU @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* + @angle:LP_NB_CV @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:LP_NB_NH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNH*_d*_i* + @angle:LP_NB_NS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNS*_d*_i* + @angle:LP_NB_NX @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* + @angle:LP_NB_OA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:LP_NB_SA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:LP_NC_C! @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:LP_NC_C= @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:LP_NC_CA @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:LP_NC_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_NC_CM @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:LP_NC_CQ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* + @angle:LP_NC_CT @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:LP_NC_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_NC_C° @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC°*_d*_i* + @angle:LP_NC_H~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:LP_NC_NC @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:LP_NC_OH @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:LP_NC_OS @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:LP_NC_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:LP_NZ_CZ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:LP_OA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_OA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_OA_CW @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:LP_OA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:LP_SA_CB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:LP_SA_CP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* + @angle:LP_SA_CR @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:LP_SA_NB @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:LP_SH_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:LP_S~_LP @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* + @angle:LP_S~_S~ @atom:*_b*_aLP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N2_CA_N2 @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* + @angle:N2_CA_NA @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* + 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@angle:NB_CR_OA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:NB_CR_OS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NB_CR_SA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_CR_SY @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* + @angle:NB_CR_S~__1 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CR_S~__2 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CR_S~__3 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NB_CU_CS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NB_CU_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_CU_CZ @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:NB_CU_HA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NB_CV_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_CW_CS @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NB_CW_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_NA_CA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NB_NA_CT @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NB_NA_CW__1 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_NA_CW__2 @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_NA_H~ @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NB_NB_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_NB_NA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NB_NB_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_NB_OA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* + @angle:NB_NB_SA @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* + @angle:NB_NX_CW @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NB_OA_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_OS_CR @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* + @angle:NB_OS_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NB_SA_NB @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:NB_S~_DM @atom:*_b*_aNB*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NC_C!_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CA_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CA_CY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:NC_CA_Cl @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:NC_CA_HA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NC_CA_NT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:NC_CA_NY @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NC_CA_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CA_OH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:NC_CA_OS @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:NC_CA_SH @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:NC_CA_S~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NC_CI_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCI*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_CM_N~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:NC_CQ_CT @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NC_CQ_NC @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NC_C~_HC__1 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_HC__2 @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NC_C~_NA @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NC_C~_O~ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NC_NZ_NZ @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* + @angle:NE_C~_NE @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:NM_C~_O~ @atom:*_b*_aNM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NO_ON_DM @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:NS_CT_HC @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:NS_CW_HA @atom:*_b*_aNS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NT_CT_S~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:NT_C~_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NT_C~_CW @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* + @angle:NT_C~_O~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:NT_NT_H~ @atom:*_b*_aNT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:NT_SY_CT @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:NX_C!_CA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:NX_C!_NA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:NX_C!_NC @atom:*_b*_aNX*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:NX_CW_CS @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:NX_CW_HA @atom:*_b*_aNX*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:NY_CA_NY @atom:*_b*_aNY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNY*_d*_i* + @angle:NZ_CZ_DM @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:N^_CT_CT @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N^_CT_C~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* + @angle:N^_CT_HC @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:N^_CY_S~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:N^_C^_CY @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:N^_C^_O~ @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C=_NA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N~_C=_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* + @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* + @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* + @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* + @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* + @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* + @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* + @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* + @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* + @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* + @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* + @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* + @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* + @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* + @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* + @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* + @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* + @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* + @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* + @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* + @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* + @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* + @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* + @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* + @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* + @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* + @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* + @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* + @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* + @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* + @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* + @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* + @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* + @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* + @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* + @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* + @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* + @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* + @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* + @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* + @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* + @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* + @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* + @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* + } # (end of angles by type) + + + # ----------- Dihedral Interactions: ------------ + # https://docs.lammps.org/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # + dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring + dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # + dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) + dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles + dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide + dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N + dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. + dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside + dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A + dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers + dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole + dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole + dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole + dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic + dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # + dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M + dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M + dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 + dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics + dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers + dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like + dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " + dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) + dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole + dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime + dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M + dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll + dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # + dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " + dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " + dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess + dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m + dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 + dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 + dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 + dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 + dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 + dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole + dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 + dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 + dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 + dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 + dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 + dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 + dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 + dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - + dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds + dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone + dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde + dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides + dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester + dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl + dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond + dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene + dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C + dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au + dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide + dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate + dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll + dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f + dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me + dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide + dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane + dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 + dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " + dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 + dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " + dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 + dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 + dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside + dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C + dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic + dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT + dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid + dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein + dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 + dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 + dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- + dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide + dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides + dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 + dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols + dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 + dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines + dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 + dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 + dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre + dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 + dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy + dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- + dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol + dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 + dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 + dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene + dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes + dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation + dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene + dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t + dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine + dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes + dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion + dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA + dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 + dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) + dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane + dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 + dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone + dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide + dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde + dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid + dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters + dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid + dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M + dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium + dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium + dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # + dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane + dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. + dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines + dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines + dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA + dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 + dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters + dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate + dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " + dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone + dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane + dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom + dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene + dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone + dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # + dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids + dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion + dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # + dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b + dihedral_coeff @dihedral:CT_NT_CT_CT__2 1.536 -0.128 0.695 0.0 # exocyclic amines + dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines + dihedral_coeff @dihedral:CT_NT_CT_CT__4 0.416 -0.128 0.695 0.0 # amine all-atom + dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines + dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines + dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg + dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 + dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) + dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide + dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide + dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c + dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C + dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses + dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 + dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol + dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates + dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane + dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane + dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane + dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A + dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine + dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R + dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit + dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom + dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 + dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 + dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 + dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # + dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 + dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 + dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 + dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran + dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit + dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit + dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A + dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne + dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes + dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene + dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride + dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* + dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 + dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 + dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 + dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 + dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 + dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 + dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 + dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic + dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene + dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes + dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C + dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like + dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like + dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide + dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide + dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__3 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__4 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__5 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__6 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__7 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__8 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CT__9 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin + dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion + dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M + dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid + dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. + dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 + dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* + dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 + dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide + dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide + dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept + dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M + dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA + dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide + dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 + dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring + dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids + dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters + dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) + dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 + dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane + dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride + dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol + dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol + dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium + dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium + dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene + dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol + dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether + dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes + dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal + dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene + dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp + dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide + dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene + dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal + dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon + dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics + dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile + dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride + dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene + dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide + dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride + dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 + dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide + dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion + dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane + dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 + dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA + dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " + dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom + dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # + dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring + dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes + dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 + dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone + dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide + dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde + dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides + dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates + dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids + dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters + dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls + dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl + dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion + dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium + dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium + dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom + dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds + dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles + dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom + dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. + dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles + dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide + dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide + dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 + dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol + dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA + dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether + dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion + dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates + dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) + dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid + dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone + dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane + dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol + dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom + dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom + dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 + dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 + dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 + dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 + dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- + dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring + dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes + dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene + dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene + dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # + dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # + dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine + dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 + dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides + dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides + dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A + dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom + dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio + dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit + dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol + dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr + dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c + dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 + dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion + dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol + dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # + dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A + dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic + dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide + dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative + dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane + dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 + dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 + dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 + dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 + dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 + dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 + dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 + dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - + dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 + dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 + dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 + dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 + dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 + dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 + dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole + dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 + dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 + dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 + dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 + dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 + dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like + dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C + dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA + dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 + dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 + dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin + dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide + dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide + dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines + dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom + dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj + dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid + dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro + dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan + dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.964 0.000 0.659 0.0 # N-propylformamide + dihedral_coeff @dihedral:N~_CT_CT_CT__3 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__4 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__5 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CT__7 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept + dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide + dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M + dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M + dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides + dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " + dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine + dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 + dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides + dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates + dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate + dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans + dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C + dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 + dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A + dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM + dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA + dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA + dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses + dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr + dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses + dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers + dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 + dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 + dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates + dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative + dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 + dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP + dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice + dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) + dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " + dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 + dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides + dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides + dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 + dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids + dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic + dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids + dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate + dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters + dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters + dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates + dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates + dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** + dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) + dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to + dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 + dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess + dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess + dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A + dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 + dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # + dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like + dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # + dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine + dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone + dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane + dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane + dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative + dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes + dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C£_CT_CT_C~ @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C€_CA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CS_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_CS_CW_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_CT_NA_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CT_N§_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CV_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_CW_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NA_CW_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NA_CW_H€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:C€_NB_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CA_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CB_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_NC_CB_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_NC_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:C€_N^_CT_C€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C€_N~_CQ_N€ @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:H€_CT_NA_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CT_N§_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:H€_CW_CW_C€ @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CA_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CA_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CA_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CB_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CB_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_CR_CS_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NA_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CR_NB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_CW_CW_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_C~_CB_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_C~_CB_N€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:N€_NA_CW_C€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N€_NA_CW_H€ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dH?*_i* + @dihedral:O€_CA_CA_N€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O€_CA_CA_O€ @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:S€_CA_CA_S€ @atom:*_b*_a*_dS?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:C€_CA_SH_HS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:C€_CW_CV_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_CW_CW_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_NA_CT_CT__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_CT__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_NA_CT_OS__1 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NA_CT_OS__2 @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C€_NC_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N^_CT_HC @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C€_N~_CQ_HA @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C€_N§_CT_CT @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C€_N§_CT_OS @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:H€_CW_CW_HA @atom:*_b*_a*_dH?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:N€_CA_N2_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_NT_H~ @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N€_CA_SH_HS @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:N€_CR_SA_CW @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N€_CT_OS_CT @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N€_CW_CW_HA @atom:*_b*_a*_dN?*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:O€_CB_CS_NC @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:O€_CT_CA_CA @atom:*_b*_a*_dO?*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_C£_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_C£_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_C£_CB @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CT_CT_C£_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_C£_CB @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HC_CT_C£_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_€€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CK_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CQ_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CR_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CS_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CU_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CV_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CT_CT_CW_€€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:CY_CY_N^_€€ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CS_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:Cl_CT_CW_€€ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CS_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:F~_CT_CW_€€ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NA_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CR_NB_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CU_CW_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HA_CW_CU_€€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CK_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CP_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CQ_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CR_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CS_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CU_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CV_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:HC_CT_CW_€€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CB_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CR_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_NA_CW_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CQ_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* + @dihedral:H~_N~_CT_€€ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CR_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_CV_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* + @dihedral:LP_NB_NA_€€ @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* + @dihedral:N~_CY_CY_€€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* + @dihedral:C~_CT_CT_C£ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:HC_CT_CT_C£ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:N~_CT_CT_C£ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC**_i* + @dihedral:C!_C!_CB_O€ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C2_C2_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C2_CH_C2_O€ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C3_C2_C2_O€ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C=_CM_CT_O€ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_C!_CM_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CS_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CU_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_C!_CV_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_C!_CW_C€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CA_CA_CA_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CA_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CA_S€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CA_CA_CO_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CA_CA_CT_N€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CA_CA_CT_O€ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CM_C=_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CM_CM_CT_O€ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CS_CS_CS_N€ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_C=_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CA_CA_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CA_CA_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CA_CA_S€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:CT_CM_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CM_C~_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CC_N€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CT_CT_CO_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_CT_CT_O€__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_C~_NC_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CT_OS_CT_O€ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:CW_CV_CS_C€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:CW_CV_CS_N€ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:CZ_CM_CM_C€ @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:C~_CT_CT_S€ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_C=_C=_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CA_CA_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CA_CA_O€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HA_CA_CA_S€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:HA_CM_C!_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CS_CW_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HA_CS_CW_N€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HA_CW_CV_C€ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CM_CT_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:HC_CT_CC_N€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCC*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:HC_CT_OS_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_CY_N^_C€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:HC_C~_NC_O€ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NA_CS_CS_C€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NA_CS_CS_N€ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NB_CV_CS_C€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NB_CV_CS_N€ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_C!_CU_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:NC_C!_CU_N€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:NC_CA_CB_O€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:NC_CS_CS_C€ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:N~_CT_CT_S€ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS?*_i* + @dihedral:O2_P~_OS_C€ @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_C€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:OS_CS_CS_N€ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CB_C€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dC?*_i* + @dihedral:O~_C~_CB_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_N€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN?*_i* + @dihedral:O~_C~_CR_O€ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dO?*_i* + @dihedral:C!_C!_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C!_C!_CM_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_C!_NC_CA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C!_C!_N~_C~ @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C!_CA_CA_HA @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C!_CA_CA_NC @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C2_C2_C2_Br @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C2_C2_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_C2_C2_F~ @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C2_C2_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CH_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CH_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C2_CT_C2_C2 @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C2_CT_OH_HO @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_C2_Br @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:C3_C2_C2_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_C2_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_C2_C2_F~ @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* + @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* + @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* + @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* + @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* + @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* + @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* + @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* + @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* + @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* + @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* + @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* + @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* + @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* + @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* + @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* + @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* + @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* + @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* + @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* + @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* + @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* + @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* + @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* + @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* + @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* + @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* + @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* + @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* + @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* + @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* + @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* + @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* + @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* + @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* + @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* + @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* + @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* + @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* + @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* + @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* + @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* + @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* + @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* + @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* + @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* + @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* + @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* + @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* + @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* + @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* + @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* + @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* + @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* + @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* + @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* + @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* + @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* + @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* + @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* + @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* + @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* + @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* + @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* + @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* + @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* + @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* + } # (end of dihedrals by type) + + + # ---------- Improper Interactions: ---------- + # https://docs.lammps.org/dihedral_opls.html + # https://docs.lammps.org/improper_cvff.html + # https://docs.lammps.org/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName parameters + + + write_once("In Settings") { + improper_coeff @improper:CM_CT_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_CT_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_CT -4.0000 -1 2 # allenes improper + improper_coeff @improper:CM_HC_CM_HC -4.0000 -1 2 # allenes improper + improper_coeff @improper:O~_C~_X~_Y~ 10.5000 -1 2 # improper torsion + improper_coeff @improper:Z~_CA_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.2 + improper_coeff @improper:Z~_CM_X~_Y~ 15.0000 -1 2 # improper torsion + improper_coeff @improper:Z~_N~_X~_Y~ 2.5000 -1 2 # improper torsion 9/08 was 2.0 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:CM_CT_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_CT_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:CM_HC_CM_CT @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* + @improper:CM_HC_CM_HC @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* + @improper:O~_C~_X~_Y~ @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CA_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_CM_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + @improper:Z~_N~_X~_Y~ @atom:*_b*_a*_d*_iZ~* @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_iX~* @atom:*_b*_a*_d*_iY~* + } # (end of impropers by type) + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style cvff #("harmonic" also works but coeffs should be 2x larger) + # NOTE: in the original oplsaa.lt file the pair style was + # lj/cut/coul/long 11.0 11.0 + # but with an accompanying note stating that OPLSAA/M (2015) + # uses a different pair style, the one used here + # (as I trusted the original author) + pair_style lj/charmm/coul/long 9.0 11.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + +} diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce_oplsaa.lt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce_oplsaa.lt new file mode 100644 index 00000000..ad66463d --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce_oplsaa.lt @@ -0,0 +1,69 @@ +# file "spce_oplsaa.lt" +# +# H1 H2 +# \ / +# O +# +# This file contains an implementation of the SPC/E water model which is +# comptabile with OPLS-related force fields. (The pair_style is unspecified.) +# This file has not been tested, so please use with caution +# and report any problems you find. -Andrew 2024-11-26 + +SPCE { + + write("Data Atoms") { + $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 + $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 + $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 + } + + write_once("Data Masses") { + @atom:O 15.9994 + @atom:H 1.008 + } + + write("Data Bonds") { + $bond:OH1 @bond:OH $atom:O $atom:H1 + $bond:OH2 @bond:OH $atom:O $atom:H2 + } + + write("Data Angles") { + $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 + } + + write_once("In Settings") { + bond_coeff @bond:OH 600.0 1.0 + angle_coeff @angle:HOH 75.0 109.47 + pair_coeff @atom:O @atom:O 0.1553 3.166 + pair_coeff @atom:H @atom:H 0.0 0.0 + # Note: Since we are using RATTLE constraints, the bond and angle strength + # parameters ("600.0", "75.0") do not matter. But the equilibrium bond + # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS + # obtains these numbers from the bond_coeff and angle_coeff commands above. + } + + write_once("In Constraints") { + group spce type @atom:O @atom:H + fix fRattleSPCE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH + # Remember to put this command in your LAMMPS input script: + # include system.in.constraints + # ...after minimization and after all integration fixes + } + + write_once("In Init") { + # -- Default styles (for solo "SPCE" water) -- + units real + atom_style full + bond_style harmonic + angle_style harmonic + kspace_style pppm 0.0001 + # Don't specify the pair_style. Why? + # oplsaa2008.lt uses this pair_style: + # pair_style lj/cut/coul/long 11.0 11.0 + # oplsaa.lt (2023) uses this pair_style: + # pair_style lj/charmm/coul/long 9.0 11.0 + # pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! + } + +} # end of definition of "SPCE" water molecule type + diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt new file mode 100644 index 00000000..163765a7 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt @@ -0,0 +1,26 @@ +import "spce_oplsaa.lt" # <- defines the "SPCE" (water) molecule type. +import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 41.50 xlo xhi + 0.0 41.50 ylo yhi + 0.0 41.50 zlo zhi +} + +# The next command generates a (rather dense) cubic lattice with +# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) + +waters = new SPCE [12].move(0.00, 0.00, 3.45) + [12].move(0.00, 3.45, 0.00) + [12].move(3.45, 0.00, 0.00) + +# Now add methane molecules: + +methanes = new Methane [4].move(0, 0, 10.35) + [4].move(0, 10.35, 0) + [4].move(10.35, 0, 0) + +# Move the methane molecules slightly to reduce overlap with the water +methanes[*][*][*].move(1.725, 1.725, 1.725) + diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt new file mode 100644 index 00000000..08703ee3 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt @@ -0,0 +1,52 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" # specify the style of force field used + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" # load the force field parameters +include "system.in.charges" # load the charge of each atom + +# ------------------------------- Run Section ------------------------------- + + +# -- minimization protocol -- + +thermo 50 +minimize 1.0e-4 1.0e-6 100000 400000 + +# Optional: write the coordinates after minimization +write_data "system_after_min.data" + + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz + +# COMMENTING OUT SHAKE/RATTLE CONSTRAINTS DURING PRESSURE EQUILIBRATION +# (Pressure and SHAKE/RATTLE are currently not working well together (2024/11). +# Once the pressure has equilibrated, we will turn them on. See "run.in.nvt") +#include "system.in.constraints" # apply constraints (after minimization but +# # before fixes that effect the box size) + +# Turn on the barostat and thermostat +fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 + +thermo 100 + +run 100000 + +write_data "system_after_npt.data" diff --git a/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt new file mode 100644 index 00000000..5f82a063 --- /dev/null +++ b/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt @@ -0,0 +1,48 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier NPT simulation + +read_data "system_after_npt.data" + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" # load the force field parameters +include "system.in.charges" # load the charge of each atom + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 2.0 + +thermo 100 +dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz + +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 + +include "system.in.constraints" # apply constraints (after minimization + # and after all integration fixes) + +#thermo_modify flush yes + +run 500000 + +write_data "system_after_nvt.data"