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##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield MMFF94
bondunit 71.9663
bond-cubic -2.0
bond-quartic 2.333333 !! (7/12) * bond-cubic^2
angleunit 0.021922
angle-cubic -0.007
str-bndunit 2.51210
torsionunit 0.5
vdwtype BUFFERED-14-7
radiusrule CUBIC-MEAN
radiustype R-MIN
radiussize DIAMETER
epsrule HHG
vdw-14-scale 1.0
chg-14-scale 0.75
dielectric 1.0
#############################
## ##
## Literature References ##
## ##
#############################
T. A. Halgren, "Representation of van der Waals (vdW) Interactions in
Molecular Mechanics Force Fields: Potential Form, Combination Rules,
and vdW Parameters", JACS, 114, 7827-7843 (1992)
#############################
## ##
## Atom Type Definitions ##
## ##
#############################
atom 1 C "Alkyl Carbon" 6 12.000 4 4 1 1
atom 2 C "Olefinic Carbon" 6 12.000 3 4 2 1
atom 3 C "Carbonyl Carbon" 6 12.000 3 4 3 1
atom 4 C "Acetylenic Carbon" 6 12.000 2 4 4 1
atom 5 H "Nonpolar Hydrogen" 1 1.008 1 1 5 5
atom 6 O "Divalent Oxygen" 8 15.995 2 2 6 6
atom 7 O "Carbonyl Oxygen" 8 15.995 1 2 7 6
atom 8 N "Amine Nitrogen" 7 14.003 3 3 8 8
atom 9 N "Imine Nitrogen" 7 14.003 2 3 9 8
atom 10 N "Amide Nitrogen" 7 14.003 3 3 10 8
atom 11 F "Fluorine" 9 18.998 1 1 11 12
atom 12 Cl "Chlorine" 17 34.969 1 1 12 12
atom 13 Br "Bromine" 35 78.918 1 1 13 12
atom 14 I "Iodine" 53 126.900 1 1 14 12
atom 15 S "Sulfide -S-" 16 31.972 2 2 15 15
atom 16 S "Thiocarbonyl S=C" 16 31.972 1 2 16 15
atom 17 S "Sulfoxide Sulfur" 16 31.972 3 6 17 15
atom 18 S "Sulfone, Sulfate" 16 31.972 4 6 18 15
atom 19 Si "Silicon" 14 27.977 4 4 19 19
atom 20 C "Csp3 in 4-Ring" 6 12.000 4 4 20 1
atom 21 H "Hydroxyl Hydrogen" 1 1.008 1 1 21 5
atom 22 C "Csp3 in 3-Ring" 6 12.000 4 4 22 1
atom 23 H "Amine Hydrogen" 1 1.008 1 1 23 5
atom 24 H "Carboxyl Hydrogen" 1 1.008 1 1 24 5
atom 25 P "Phosphate" 15 30.994 4 4 25 25
atom 26 P "Phosphine" 15 30.994 3 3 26 25
atom 27 H "Imine Hydrogen" 1 1.008 1 1 27 5
atom 28 H "Amide Hydrogen" 1 1.008 1 1 28 5
atom 29 H "Phenolic Hydrogen" 1 1.008 1 1 29 5
atom 30 C "Csp2 in 4-Ring" 6 12.000 3 4 2 1
atom 31 H "Water Hydrogen" 1 1.008 1 1 31 31
atom 32 O- "Carboxylate Oxygen" 8 15.995 1 2 7 6
atom 33 H "Sulfoxy Hydrogen" 1 1.008 1 1 21 5
atom 34 N+ "Quaternary Nitrogen" 7 14.003 4 3 8 8
atom 35 O- "Oxide at Metal" 8 15.995 1 2 6 6
atom 36 H "Hydrogen on N+" 1 1.008 1 1 36 5
atom 37 C "Aromatic Carbon" 6 12.000 3 4 2 1
atom 38 N "Pyridine Nitrogen" 7 14.003 2 3 9 8
atom 39 N "Pyrrole Nitrogen" 7 14.003 3 3 10 8
atom 40 N "N-C=C or N-C=N" 7 14.003 3 3 10 8
atom 41 C "Carboxylate Carbon" 6 12.000 3 4 3 1
atom 42 N "Nitrile Nitrogen" 7 14.003 1 3 42 8
atom 43 N "Sulfonamide Nitrogen" 7 14.003 3 3 10 8
atom 44 S "Thiophene Sulfur" 16 31.972 2 2 16 15
atom 45 N "Nitro Nitrogen" 7 14.003 3 4 10 8
atom 46 N "Nitroso Nitrogen" 7 14.003 2 3 9 8
atom 47 O "Nitroso Oxygen" 8 15.995 1 2 42 8
atom 48 O "Nitro Oxygen" 8 15.995 1 2 9 8
atom 49 O+ "Oxonium Oxygen" 8 15.995 3 2 6 6
atom 50 H "Hydrogen on O+" 1 1.008 1 1 21 5
atom 51 O+ "Oxenium Oxygen O=+" 8 15.995 2 2 7 6
atom 52 H "Hydrogen on O=+" 1 1.008 1 1 21 5
atom 53 N+ "Central Nitrogen CNN" 7 14.003 2 4 42 8
atom 54 N+ "Iminium Nitrogen" 7 14.003 3 3 9 8
atom 55 N+ "N+=C-N Nitrogen" 7 14.003 3 3 10 8
atom 56 N+ "Guanidinium Nitrogen" 7 14.003 3 3 10 8
atom 57 C "Guanidinium Carbon" 6 12.000 3 4 2 1
atom 58 N+ "Pyridinium Nitrogen" 7 14.003 3 3 10 8
atom 59 O "Furan Oxygen" 8 15.995 2 2 6 6
atom 60 C "Isonitrile Carbon" 6 12.000 1 4 4 1
atom 61 N "Isonitrile Nitrogen" 7 14.003 2 3 42 8
atom 62 N- "Sulfonamide Anion N" 7 14.003 2 3 10 8
atom 63 C "5-Arom Alpha N,O,S" 6 12.000 3 4 2 1
atom 64 C "5-Arom Beta N,O,S" 6 12.000 3 4 2 1
atom 65 N "5-Arom Alpha N,O,S" 7 14.003 2 3 9 8
atom 66 N "5-Arom Beta N,O,S" 7 14.003 2 3 9 8
atom 67 N "N-Oxide sp2 Nitrogen" 7 14.003 3 4 9 8
atom 68 N "N-Oxide sp3 Nitrogen" 7 14.003 4 4 8 8
atom 69 N "Pyridinium N-Oxide" 7 14.003 3 4 9 8
atom 70 O "Oxygen in Water" 8 15.995 2 2 70 70
atom 71 H "Hydrogen on Sulfur" 1 1.008 1 1 5 5
atom 72 S "Terminal Sulfur" 16 31.972 1 2 16 15
atom 73 S "SO2M" 16 31.972 2 6 18 15
atom 74 S "Sulfinyl S" 16 31.972 2 2 17 15
atom 75 P "P=C" 15 30.994 3 3 26 25
atom 76 N "Negatively Charge N" 7 14.003 3 3 9 8
atom 77 Cl "Chlorine Perchlorate" 17 34.969 1 4 12 12
atom 78 C "Carbon in 5 Ring Het" 6 12.000 3 4 2 1
atom 79 N "Nitrogen 5 Ring Het" 7 14.003 2 3 9 8
atom 80 C "Imidazolium Ion" 6 12.000 3 4 2 1
atom 81 N "Positively Charge N" 7 14.003 3 3 10 8
atom 82 N "N-Oxide N in 5 Ring" 7 14.003 3 3 9 8
atom 87 Fe "Iron +2 Cation" 26 55.84 8 0 87 87
atom 88 Fe "Iron +3 Cation" 26 55.840 8 0 88 88
atom 89 F "Fluoride Anion" 9 18.998 0 1 89 89
atom 90 Cl "Chloride Anion" 17 18.998 0 1 90 90 90
atom 91 Br "Bromide Anion" 35 18.998 0 1 91 91 91
atom 92 Li "Lithium Cation" 3 6.941 0 1 92 92 92
atom 93 Na "Sodium Cation" 11 22.989 0 1 93 93 93
atom 94 K "Potassium Cation" 19 39.098 0 1 94 94 94
atom 95 Zn "Zinc +2 " 30 65.380 0 1 95 95 95
atom 96 Ca "Calcium +2 " 20 40.080 0 1 96 96 96
atom 97 Cu "Copper +1 " 29 63.540 0 1 97 97 97
atom 98 Cu "Copper +2" 29 63.540 0 1 98 98 98
atom 99 Mg "Magnesium" 12 24.305 0 1 99 99 99
atom 100 O "N-oxide oxygen" 8 15.995 1 1 100 100 100
atom 101 O "phosphine oxide O" 8 15.995 1 1 101 101 101
// pos metal atoms
atom 301 Li Lithium 3 6.941 10 0 301
atom 302 Be Berylium 4 9.0121 10 0 302
atom 303 Na Sodium 11 22.989 10 0 303
atom 304 Mg Magnesium 12 24.305 10 0 304
atom 305 K Potassium 19 39.098 10 0 305
atom 306 Ca Calcium 20 40.080 10 0 306
atom 307 Sc Scandium 21 44.956 10 0 307
atom 308 Ti Titanium 22 47.900 10 0 308
atom 309 V Vanadium 23 50.941 10 0 309
atom 310 Cr Chromium 24 51.996 10 0 310
atom 311 Mn Manganese 25 54.938 10 0 311
atom 312 Fe Iron 26 55.84 10 0 312
atom 313 Co Cobalt 27 58.93 10 0 313
atom 314 Ni Nickel 28 58.7 10 0 314
atom 315 Cu Copper 29 63.54 10 0 315
atom 316 Zn Zinc 30 65.38 10 0 316
atom 317 Ga Galium 31 69.72 10 0 317
atom 318 Ge Germanium 32 72.5 10 0 318
atom 319 As Arsenic 33 74.92 10 0 319
atom 320 Rb Rubidium 37 85.46 10 0 320
atom 321 Sr Strontium 38 87.62 10 0 321
atom 322 Y Ytrium 39 88.9 10 0 322
atom 323 Zr Zirconium 40 91.22 10 0 323
atom 324 Nb Niobium 41 92.90 10 0 324
atom 325 Mo Molybdenum 42 95.9 10 0 325
atom 326 Tc Technetium 43 98.90 10 0 326
atom 327 Ru Ruthenium 44 101.0 10 0 327
atom 328 Rh Rhodium 45 102.9 10 0 328
atom 329 Pd Palladium 46 106.4 10 0 329
atom 330 Ag Silver 47 107.87 10 0 330
atom 331 Cd Cadmium 48 112.4 10 0 331
atom 332 In Indium 49 114.82 10 0 332
atom 333 Sn Tin 50 118.6 10 0 333
atom 334 Sb Antimony 51 121.7 10 0 334
atom 335 Te Tellurium 52 127.6 10 0 335
atom 336 Cs Cesium 55 132.9 10 0 336
atom 337 Ba Barium 56 137.3 10 0 337
atom 338 La Lanthanum 57 138.9 10 0 338
atom 339 Ce Cerium 58 140.12 10 0 339
atom 340 Pr Prasedodymium 59 140.91 10 0 340
atom 341 Nd Neodymium 60 144.24 10 0 341
atom 342 Pm Promethium 61 147.0 10 0 342
atom 343 Sm Samarium 62 150.35 10 0 343
atom 344 Eu Europium 63 151.36 10 0 344
atom 345 Gd Gadolinium 64 157.25 10 0 345
atom 346 Tb Terbium 65 158.92 10 0 346
atom 347 Dy Dysprosium 66 162.50 10 0 347
atom 348 Ho Holmium 67 164.93 10 0 348
atom 349 Er Erbium 68 167.26 10 0 349
atom 350 Tm Thulium 69 168.93 10 0 350
atom 351 Yb Ytterbium 70 173.04 10 0 351
atom 352 Lu Lutetium 71 174.97 10 0 352
atom 353 Hf Hafnium 72 178.4 10 0 353
atom 354 Ta Tantalum 73 180.95 10 0 354
atom 355 W Tungstun 74 183.8 10 0 355
atom 356 Re Rhenium 75 186.2 10 0 356
atom 357 Os Osmium 76 190.2 10 0 357
atom 358 Ir Iridium 77 192.2 10 0 358
atom 359 Pt Platinum 78 195.0 10 0 359
atom 360 Au Gold 79 196.97 10 0 360
atom 361 Hg Mercury 80 200.5 10 0 361
atom 362 Tl Thallium 81 204.3 10 0 362
atom 363 Pb Lead 82 207.2 10 0 363
atom 364 Bi Bismuth 83 208.98 10 0 364
atom 365 Po Polonium 84 210.0 10 0 365
atom 366 At Astatine 85 210.0 10 0 366
atom 367 Fr Francium 87 223.0 10 0 367
atom 368 Ra Radium 88 226.0 10 0 368
atom 369 Ac Actinium 89 227.0 10 0 369
atom 370 Th Thorium 90 232.04 10 0 370
atom 371 Pa Protactinium 91 231.0 10 0 371
atom 372 U Uranium 92 238.03 10 0 372
atom 373 Np Neptunium 93 237.0 10 0 373
atom 374 Pu Plutonium 94 242.0 10 0 374
atom 375 Am Americium 95 243.0 10 0 375
atom 376 Cm Curium 96 247.0 10 0 376
atom 377 Bk Berkelium 97 249.0 10 0 377
atom 378 Cf Californium 98 251.0 10 0 378
atom 379 Es Einsteinium 99 254.0 10 0 379
atom 380 Fm Fermium 100 253.0 10 0 380
atom 381 Md Mendelevium 101 256.0 10 0 381
atom 382 No Nobelium 102 253.0 10 0 382
################################
## ##
## Van der Waals Parameters ##
## ##
################################
*13. MMFFVDW.PAR: This file supplies parameters for van der Waals interactions.
*
* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
* All Rights Reserved
*
* E94 - From empirical rule (JACS 1992, 114, 7827)
* C94 - Adjusted in fit to HF/6-31G* dimer energies and geometries
* X94 - Chosen in the extension of the paratererization for MMFF94
* by analogy to other, similar atom types or, for ions, by
* fitting to atomic radii (and sometimes to association energies
* for hydrates)
*
* power B Beta DARAD DAEPS
0.25 0.2 12. 0.8 0.5
*
* type alpha-i N-i A-i G-i DA
*------------------------------------------------------------
vdwmmff 1 1.0500 2.4900 3.8900 1.2820 -
vdwmmff 2 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 3 1.1000 2.4900 3.8900 1.2820 -
vdwmmff 4 1.3000 2.4900 3.8900 1.2820 -
vdwmmff 5 0.2500 0.8000 4.2000 1.2090 -
vdwmmff 6 0.7000 3.1500 3.8900 1.2820 A
vdwmmff 7 0.6500 3.1500 3.8900 1.2820 A
vdwmmff 8 1.1500 2.8200 3.8900 1.2820 A
vdwmmff 9 0.9000 2.8200 3.8900 1.2820 A
vdwmmff 10 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 11 0.3500 3.4800 3.8900 1.2820 A
vdwmmff 12 2.3000 5.1000 3.3200 1.3450 A
vdwmmff 13 3.4000 6.0000 3.1900 1.3590 A
vdwmmff 14 5.5000 6.9500 3.0800 1.4040 A
vdwmmff 15 3.0000 4.8000 3.3200 1.3450 A
vdwmmff 16 3.9000 4.8000 3.3200 1.3450 A
vdwmmff 17 2.7000 4.8000 3.3200 1.3450 -
vdwmmff 18 2.1000 4.8000 3.3200 1.3450 -
vdwmmff 19 4.5000 4.2000 3.3200 1.3450 -
vdwmmff 20 1.0500 2.4900 3.8900 1.2820 -
vdwmmff 21 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 22 1.1000 2.4900 3.8900 1.2820 -
vdwmmff 23 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 24 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 25 1.6000 4.5000 3.3200 1.3450 -
vdwmmff 26 3.6000 4.5000 3.3200 1.3450 A
vdwmmff 27 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 28 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 29 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 30 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 31 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 32 0.7500 3.1500 3.8900 1.2820 A
vdwmmff 33 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 34 1.0000 2.8200 3.8900 1.2820 -
vdwmmff 35 1.5000 3.1500 3.8900 1.2820 A
vdwmmff 36 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 37 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 38 0.8500 2.8200 3.8900 1.2820 A
vdwmmff 39 1.1000 2.8200 3.8900 1.2820 -
vdwmmff 40 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 41 1.1000 2.4900 3.8900 1.2820 -
vdwmmff 42 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 43 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 44 3.0000 4.8000 3.3200 1.3450 A
vdwmmff 45 1.1500 2.8200 3.8900 1.2820 -
vdwmmff 46 1.3000 2.8200 3.8900 1.2820 -
vdwmmff 47 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 48 1.2000 2.8200 3.8900 1.2820 A
vdwmmff 49 1.0000 3.1500 3.8900 1.2820 -
vdwmmff 50 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 51 0.4000 3.1500 3.8900 1.2820 -
vdwmmff 52 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 53 1.0000 2.8200 3.8900 1.2820 -
vdwmmff 54 1.3000 2.8200 3.8900 1.2820 -
vdwmmff 55 0.8000 2.8200 3.8900 1.2820 -
vdwmmff 56 0.8000 2.8200 3.8900 1.2820 -
vdwmmff 57 1.0000 2.4900 3.8900 1.2820 -
vdwmmff 58 0.8000 2.8200 3.8900 1.2820 -
vdwmmff 59 0.6500 3.1500 3.8900 1.2820 A
vdwmmff 60 1.8000 2.4900 3.8900 1.2820 A
vdwmmff 61 0.8000 2.8200 3.8900 1.2820 A
vdwmmff 62 1.3000 2.8200 3.8900 1.2820 A
vdwmmff 63 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 64 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 65 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 66 0.7500 2.8200 3.8900 1.2820 A
vdwmmff 67 0.9500 2.8200 3.8900 1.2820 A
vdwmmff 68 0.9000 2.8200 3.8900 1.2820 A
vdwmmff 69 0.9500 2.8200 3.8900 1.2820 A
vdwmmff 70 0.8700 3.1500 3.8900 1.2820 A
vdwmmff 71 0.1500 0.8000 4.2000 1.2090 D
vdwmmff 72 4.0000 4.8000 3.3200 1.3450 A
vdwmmff 73 3.0000 4.8000 3.3200 1.3450 -
vdwmmff 74 3.0000 4.8000 3.3200 1.3450 -
vdwmmff 75 4.0000 4.5000 3.3200 1.3450 A
vdwmmff 76 1.2000 2.8200 3.8900 1.2820 A
vdwmmff 77 1.5000 5.1000 3.3200 1.3450 A
vdwmmff 78 1.3500 2.4900 3.8900 1.2820 -
vdwmmff 79 1.0000 2.8200 3.8900 1.2820 A
vdwmmff 80 1.0000 2.4900 3.8900 1.2820 -
vdwmmff 81 0.8000 2.8200 3.8900 1.2820 -
vdwmmff 82 0.9500 2.8200 3.8900 1.2820 A
vdwmmff 87 0.4500 6.0000 4.0000 1.4000 -
vdwmmff 88 0.5500 6.0000 4.0000 1.4000 -
vdwmmff 89 1.4000 3.4800 3.8900 1.2820 A
vdwmmff 90 3.4000 5.1000 3.3200 1.3450 A
vdwmmff 91 6.0000 6.0000 3.1900 1.3590 A
vdwmmff 92 0.1500 2.0000 4.0000 1.3000 -
vdwmmff 93 0.4000 3.5000 4.0000 1.3000 -
vdwmmff 94 1.0000 5.0000 4.0000 1.3000 -
vdwmmff 95 0.4300 6.0000 4.0000 1.4000 -
vdwmmff 96 0.9000 5.0000 4.0000 1.4000 -
vdwmmff 97 0.3500 6.0000 4.0000 1.4000 -
vdwmmff 98 0.4000 6.0000 4.0000 1.4000 -
vdwmmff 99 0.3500 3.5000 4.0000 1.3000 -
vdwmmff 100 0.7000 3.1500 3.8900 1.2820 A
vdwmmff 101 0.7000 3.1500 3.8900 1.2820 A
// pos metals
vdwmmff 301 1.0000 5.0000 4.0000 1.3000 - // Li+
vdwmmff 302 0.9000 5.0000 4.0000 1.4000 - // Be++
vdwmmff 303 1.0000 5.0000 4.0000 1.3000 - // Na+
vdwmmff 304 0.9000 5.0000 4.0000 1.4000 - // Mg+2
vdwmmff 305 1.0000 5.0000 4.0000 1.3000 - // K+
vdwmmff 306 0.9000 5.0000 4.0000 1.4000 - // Ca+2
vdwmmff 307 0.4500 6.0000 4.0000 1.4000 - // Sc
vdwmmff 308 0.4500 6.0000 4.0000 1.4000 - // Ti
vdwmmff 309 0.4500 6.0000 4.0000 1.4000 - // V
vdwmmff 310 0.4500 6.0000 4.0000 1.4000 - // Cr
vdwmmff 311 0.4500 6.0000 4.0000 1.4000 - // Mn
vdwmmff 312 0.4500 6.0000 4.0000 1.4000 - // Fe
vdwmmff 313 0.4500 6.0000 4.0000 1.4000 - // Co
vdwmmff 314 0.4500 6.0000 4.0000 1.4000 - // Ni
vdwmmff 315 0.4500 6.0000 4.0000 1.4000 - // Cu
vdwmmff 316 0.4500 6.0000 4.0000 1.4000 - // Zn
vdwmmff 317 0.4500 6.0000 4.0000 1.4000 - // Ga
vdwmmff 318 0.4500 6.0000 4.0000 1.4000 - // Ge
vdwmmff 319 0.4500 6.0000 4.0000 1.4000 - // As
vdwmmff 320 1.0000 7.0000 4.0000 1.3000 - // Rb+
vdwmmff 321 0.9000 7.0000 4.0000 1.4000 - // Sr+2
vdwmmff 322 0.4500 7.0000 4.0000 1.4000 - // Y
vdwmmff 323 0.4500 7.0000 4.0000 1.4000 - // Zr
vdwmmff 324 0.4500 7.0000 4.0000 1.4000 - // Nb
vdwmmff 325 0.4500 7.0000 4.0000 1.4000 - // Mo
vdwmmff 326 0.4500 7.0000 4.0000 1.4000 - // Tc
vdwmmff 327 0.4500 7.0000 4.0000 1.4000 - // Ru
vdwmmff 328 0.4500 7.0000 4.0000 1.4000 - // Rh
vdwmmff 329 0.4500 7.0000 4.0000 1.4000 - // Pd
vdwmmff 330 0.4500 7.0000 4.0000 1.4000 - // Ag
vdwmmff 331 0.4500 7.0000 4.0000 1.4000 - // Cd
vdwmmff 332 0.4500 7.0000 4.0000 1.4000 - // In
vdwmmff 333 0.4500 7.0000 4.0000 1.4000 - // Sn
vdwmmff 334 0.4500 7.0000 4.0000 1.4000 - // Sb
vdwmmff 335 0.4500 7.0000 4.0000 1.4000 - // Te
vdwmmff 336 1.0000 8.0000 4.0000 1.3000 - // Cs+
vdwmmff 337 0.9000 8.0000 4.0000 1.4000 - // Ba+2
vdwmmff 338 0.5000 8.0000 4.0000 1.4000 - // La
vdwmmff 339 0.5000 8.0000 4.0000 1.4000 - // Ce
vdwmmff 340 0.5000 8.0000 4.0000 1.4000 - // PR
vdwmmff 341 0.5000 8.0000 4.0000 1.4000 - // Nd
vdwmmff 342 0.5000 8.0000 4.0000 1.4000 - // Pm
vdwmmff 343 0.5000 8.0000 4.0000 1.4000 - // Sm
vdwmmff 344 0.5000 8.0000 4.0000 1.4000 - // Eu
vdwmmff 345 0.5000 8.0000 4.0000 1.4000 - // Gd
vdwmmff 346 0.5000 8.0000 4.0000 1.4000 - // Tb
vdwmmff 347 0.5000 8.0000 4.0000 1.4000 - // Dy
vdwmmff 348 0.5000 8.0000 4.0000 1.4000 - // Ho
vdwmmff 349 0.5000 8.0000 4.0000 1.4000 - // Er
vdwmmff 350 0.5000 8.0000 4.0000 1.4000 - // Tm
vdwmmff 351 0.5000 8.0000 4.0000 1.4000 - // Yb
vdwmmff 352 0.5000 8.0000 4.0000 1.4000 - // Lu
vdwmmff 353 0.5000 8.0000 4.0000 1.4000 - // Hf
vdwmmff 354 0.5000 8.0000 4.0000 1.4000 - // Ta
vdwmmff 355 0.5000 8.0000 4.0000 1.4000 - // W
vdwmmff 356 0.5000 8.0000 4.0000 1.4000 - // Re
vdwmmff 357 0.5000 8.0000 4.0000 1.4000 - // Os
vdwmmff 358 0.5000 8.0000 4.0000 1.4000 - // Ir
vdwmmff 359 0.5000 8.0000 4.0000 1.4000 - // Pt
vdwmmff 360 0.5000 8.0000 4.0000 1.4000 - // Au
vdwmmff 361 0.5000 8.0000 4.0000 1.4000 - // Hg
vdwmmff 362 0.5000 8.0000 4.0000 1.4000 - // Tl
vdwmmff 363 0.5000 8.0000 4.0000 1.4000 - // Pb
vdwmmff 364 0.5000 8.0000 4.0000 1.4000 - // Bi
vdwmmff 365 0.5000 8.0000 4.0000 1.4000 - // Po
vdwmmff 366 0.5000 8.0000 4.0000 1.4000 - // At
vdwmmff 367 1.0000 9.0000 4.0000 1.3000 - // Fr+
vdwmmff 368 0.9000 9.0000 4.0000 1.4000 - // Ra+2
vdwmmff 369 0.4000 9.0000 4.0000 1.4000 - // Ac
vdwmmff 370 0.4000 9.0000 4.0000 1.4000 - // Th
vdwmmff 371 0.4000 9.0000 4.0000 1.4000 - // Pa
vdwmmff 372 0.4000 9.0000 4.0000 1.4000 - // U
vdwmmff 373 0.4000 9.0000 4.0000 1.4000 - // Np
vdwmmff 374 0.4000 9.0000 4.0000 1.4000 - // Pu
vdwmmff 375 0.4000 9.0000 4.0000 1.4000 - // Am
vdwmmff 376 0.4000 9.0000 4.0000 1.4000 - // Cm
vdwmmff 377 0.4000 9.0000 4.0000 1.4000 - // Bk
vdwmmff 378 0.4000 9.0000 4.0000 1.4000 - // Cf
vdwmmff 379 0.4000 9.0000 4.0000 1.4000 - // Es
vdwmmff 380 0.4000 9.0000 4.0000 1.4000 - // Fm
vdwmmff 381 0.4000 9.0000 4.0000 1.4000 - // Md
vdwmmff 382 0.4000 9.0000 4.0000 1.4000 - // No
##################################
## ##
## Bond Stretching Parameters ##
## ##
##################################
bond 1 1 4.2580 1.5080 C94
bond 1 2 4.5390 1.4820 C94
bond 1 3 4.1900 1.4920 C94
bond 1 4 4.7070 1.4590 X94
bond 1 5 4.7660 1.0930 C94
bond 1 6 5.0470 1.4180 C94
bond 1 8 5.0840 1.4510 C94
bond 1 9 4.7630 1.4580 C94
bond 1 10 4.6640 1.4360 C94
bond 1 11 6.0110 1.3600 #C94
bond 1 12 2.9740 1.7730 C94
bond 1 13 2.5290 1.9490 E94
bond 1 14 1.7060 2.0900 E94
bond 1 15 2.8930 1.8050 C94
bond 1 17 2.8410 1.8130 X94
bond 1 18 3.2580 1.7720 X94
bond 1 19 2.8660 1.8300 #X94
bond 1 20 4.6500 1.5040 C94
bond 1 22 4.2860 1.4820 E94
bond 1 25 2.9800 1.8100 #X94
bond 1 26 2.7900 1.8300 #X94
bond 1 34 3.8440 1.4800 #C94
bond 1 35 7.9150 1.3070 X94
bond 1 37 4.9570 1.4860 C94
bond 1 39 6.1140 1.4450 C94
bond 1 40 4.9220 1.4460 C94
bond 1 41 3.8300 1.5100 #C94
bond 1 43 3.9710 1.4720 X94
bond 1 45 3.8440 1.4800 X94
bond 1 46 3.8130 1.4820 X94
bond 1 54 4.2670 1.4610 C94
bond 1 55 4.6460 1.4540 C94
bond 1 56 4.1660 1.4530 C94
bond 1 57 4.6690 1.4610 E94
bond 1 58 4.3290 1.4510 E94
bond 1 61 4.8450 1.4240 X94
bond 1 62 4.4560 1.4440 X94
bond 1 63 4.4810 1.4710 E94
bond 1 64 4.5180 1.4690 E94
bond 1 67 4.1880 1.4590 E94
bond 1 68 4.2170 1.4790 C94
bond 1 72 2.9560 1.8010 X94
bond 1 73 2.6080 1.8390 X94
bond 1 75 2.5470 1.8580 E94
bond 1 78 4.5930 1.4650 E94
bond 1 80 4.3730 1.4770 E94
bond 1 81 4.5120 1.4410 E94
bond 2 2 9.5050 1.3330 C94
bonddel 2 2 5.3100 1.4300 #C94
bonddel 2 3 4.5650 1.4680 C94
bond 2 4 9.5380 1.2970 E94
bonddel 2 4 5.6570 1.4150 E94
bond 2 5 5.1700 1.0830 C94
bond 2 6 5.5200 1.3730 C94
bonddel 2 9 6.3850 1.3600 E94
bond 2 10 6.3290 1.3620 E94
bond 2 11 6.2830 1.3500 #X94
bond 2 12 3.3900 1.7200 #X94
bond 2 13 3.4130 1.8540 E94
bond 2 14 2.0620 2.0250 E94
bond 2 15 3.8960 1.7200 E94
bond 2 17 3.2470 1.7730 E94
bond 2 18 3.7890 1.7280 E94
bond 2 19 3.0520 1.8110 E94
bond 2 20 4.5930 1.4650 E94
bond 2 22 4.9260 1.4480 E94
bond 2 25 3.7500 1.7420 E94
bond 2 30 8.1660 1.3310 E94
bond 2 34 5.2070 1.4070 E94
bond 2 35 10.3430 1.2500 #X94
bonddel 2 37 5.0070 1.4490 C94
bonddel 2 39 6.1640 1.3680 E94
bond 2 40 6.1100 1.3700 #C94
bond 2 41 3.7460 1.5050 C94
bond 2 43 4.9280 1.4200 E94
bond 2 45 4.7250 1.4300 #X94
bond 2 46 7.4660 1.3250 E94
bond 2 55 6.1640 1.3680 E94
bond 2 56 6.2460 1.3650 E94
bond 2 62 7.1050 1.3360 X94
bonddel 2 63 6.0300 1.4000 E94
bonddel 2 64 5.7540 1.4110 E94
bonddel 2 67 4.6850 1.4320 E94
bond 2 72 4.1790 1.7000 #X94
bonddel 2 81 6.3570 1.3610 E94
bonddel 3 3 4.4180 1.4890 C94
bonddel 3 4 5.1350 1.4380 E94
bond 3 5 4.6500 1.1010 C94
bond 3 6 5.8010 1.3550 C94
bond 3 7 12.9500 1.2220 C94
bond 3 9 10.0770 1.2900 C94
bonddel 3 9 6.2730 1.3640 E94
bond 3 10 5.8290 1.3690 C94
bond 3 11 6.5700 1.3400 E94
bond 3 12 3.4490 1.7150 E94
bond 3 15 3.5360 1.7480 E94
bond 3 16 4.7350 1.6650 E94
bond 3 17 2.8880 1.8080 E94
bond 3 18 3.3940 1.7600 E94
bond 3 20 3.2980 1.5300 C94
bond 3 22 4.5930 1.4650 E94
bond 3 25 3.1640 1.7920 E94
bonddel 3 30 4.4810 1.4710 E94
bond 3 35 11.0120 1.2370 E94
bonddel 3 37 4.4880 1.4570 C94
bonddel 3 39 5.9780 1.3750 E94
bond 3 40 6.1100 1.3700 #C94
bond 3 41 4.2860 1.4820 E94
bond 3 43 4.9280 1.4200 X94
bond 3 45 4.5310 1.4400 E94
bond 3 48 5.4120 1.3980 E94
bond 3 51 8.5620 1.2900 #X94
bond 3 53 7.6370 1.3200 #X94
bond 3 54 10.3330 1.2800 C94
bonddel 3 54 2.7710 1.5630 E94
bond 3 55 4.8860 1.4220 E94
bond 3 56 4.9070 1.4210 E94
bonddel 3 57 5.4920 1.4220 E94
bonddel 3 58 5.1630 1.4090 E94
bond 3 62 7.5680 1.3220 E94
bonddel 3 63 5.4680 1.4230 E94
bonddel 3 64 5.2880 1.4310 E94
bond 3 67 8.2170 1.3040 E94
bond 3 74 5.2040 1.6390 X94
bond 3 75 4.1910 1.7100 #X94
bonddel 3 78 5.7050 1.4130 E94
bonddel 3 80 6.7190 1.3750 E94
bond 4 4 15.2060 1.2000 #X94
bond 4 5 5.7260 1.0650 X94
bond 4 6 7.1930 1.3280 E94
bond 4 7 14.9160 1.1760 E94
bond 4 9 15.5890 1.1720 E94
bonddel 4 9 7.0410 1.3380 E94
bond 4 10 6.8240 1.3450 E94
bond 4 15 4.3300 1.6900 E94
bond 4 20 5.1780 1.4360 E94
bond 4 22 5.4000 1.4260 E94
bond 4 30 10.2270 1.2820 E94
bonddel 4 37 5.4450 1.4240 E94
bond 4 42 16.5820 1.1600 #X94
bond 4 43 6.9470 1.3410 E94
bonddel 4 63 5.6330 1.4160 E94
bonddel 4 64 5.4920 1.4220 E94
bond 5 19 2.2540 1.4850 X94
bond 5 20 4.8520 1.0930 C94
bond 5 22 5.1910 1.0820 C94
bond 5 30 5.1760 1.0860 C94
bond 5 37 5.3060 1.0840 C94
bond 5 41 3.2560 1.1440 C94
bond 5 57 5.6330 1.0760 C94
bond 5 63 5.5310 1.0800 C94
bond 5 64 5.5060 1.0800 C94
bond 5 78 5.5060 1.0800 C94
bond 5 80 5.6330 1.0760 C94
bond 6 6 4.0880 1.4490 E94
bond 6 8 5.0590 1.4500 C94
bond 6 9 4.4910 1.3950 E94
bond 6 10 5.9820 1.4100 C94
bond 6 15 4.7570 1.6610 E94
bond 6 17 5.7790 1.6080 E94
bond 6 18 5.3260 1.6300 #X94
bond 6 19 4.6610 1.6600 #X94
bond 6 20 5.6230 1.4330 C94
bond 6 21 7.7940 0.9720 C94
bond 6 22 4.5560 1.4330 E94
bond 6 24 7.4030 0.9810 C94
bond 6 25 5.2430 1.6300 #X94
bond 6 26 5.4810 1.6180 E94
bond 6 29 7.8390 0.9730 C94
bond 6 30 9.3590 1.2710 E94
bond 6 33 7.1430 0.9860 X94
bond 6 37 5.6140 1.3760 C94
bond 6 39 4.6290 1.3880 E94
bond 6 40 4.6090 1.3890 E94
bond 6 41 6.7540 1.3420 E94
bond 6 43 3.9370 1.4260 E94
bond 6 45 4.3210 1.4040 X94
bond 6 54 5.1170 1.3650 E94
bond 6 55 4.7720 1.3810 E94
bond 6 57 7.1280 1.3300 E94
bond 6 58 4.7920 1.3800 E94
bond 6 63 7.3240 1.3240 E94
bond 6 64 6.6640 1.3450 E94
bond 7 17 8.7700 1.5000 #X94
bond 7 46 9.3290 1.2350 X94
bond 7 74 9.1290 1.4900 #X94
bond 8 8 3.2640 1.4200 E94
bond 8 9 4.5810 1.3420 E94
bond 8 10 3.9090 1.3780 E94
bond 8 12 3.3710 1.7610 E94
bond 8 15 4.0600 1.6520 E94
bond 8 17 3.9010 1.6630 E94
bond 8 19 4.2540 1.7000 E94
bond 8 20 5.1070 1.4560 C94
bond 8 22 4.2230 1.4570 E94
bond 8 23 6.4900 1.0190 C94
bond 8 25 4.6290 1.6600 E94
bond 8 26 4.0270 1.6990 E94
bond 8 34 3.7750 1.3860 E94
bond 8 39 3.4350 1.4080 E94
bond 8 40 3.7100 1.3900 E94
bond 8 43 3.9770 1.3740 E94
bond 8 45 4.2670 1.3580 E94
bond 8 46 5.5190 1.3010 E94
bond 8 55 4.2290 1.3600 E94
bond 8 56 3.9950 1.3730 E94
bond 9 9 7.2560 1.2430 E94
bonddel 9 9 3.8080 1.3840 E94
bond 9 10 4.4800 1.3470 E94
bond 9 12 3.6350 1.7390 E94
bond 9 15 3.7910 1.6710 E94
bond 9 18 4.4650 1.6260 E94
bond 9 19 3.6870 1.7410 E94
bond 9 20 4.4010 1.4470 E94
bond 9 25 5.3790 1.6190 E94
bond 9 27 6.2300 1.0260 C94
bond 9 34 3.2230 1.4230 E94
bond 9 35 5.0950 1.3660 E94
bonddel 9 37 5.5290 1.3930 E94
bonddel 9 39 4.6850 1.3370 E94
bond 9 40 4.3820 1.3520 E94
bond 9 41 5.6500 1.3880 E94
bond 9 45 4.8570 1.3290 E94
bond 9 53 7.2910 1.2420 X94
bond 9 54 4.9910 1.3230 E94
bond 9 55 3.8250 1.3830 E94
bond 9 56 4.6020 1.3410 E94
bonddel 9 57 6.8240 1.3450 E94
bond 9 62 4.7490 1.3340 E94
bonddel 9 63 6.8240 1.3450 E94
bonddel 9 64 5.4580 1.3960 E94
bond 9 67 6.7520 1.2580 E94
bonddel 9 78 6.6440 1.3510 E94
bonddel 9 81 3.9090 1.3780 E94
bond 10 10 3.9770 1.3740 E94
bond 10 13 3.1100 1.8780 E94
bond 10 14 1.9670 2.0290 E94
bond 10 15 3.5930 1.6860 E94
bond 10 17 3.9300 1.6610 E94
bond 10 20 4.2400 1.4560 E94
bond 10 22 4.9700 1.4180 E94
bond 10 25 3.8200 1.7140 E94
bond 10 26 3.6510 1.7270 E94
bond 10 28 6.6630 1.0150 C94
bond 10 34 3.9600 1.3750 E94
bond 10 35 4.8980 1.3750 E94
bond 10 37 5.4820 1.3950 E94
bond 10 39 4.3820 1.3520 E94
bond 10 40 3.8410 1.3820 E94
bond 10 41 7.4660 1.3250 E94
bond 10 45 3.5240 1.4020 E94
bond 10 63 6.1370 1.3690 E94
bond 10 64 5.9520 1.3760 E94
bond 11 20 6.3390 1.3480 E94
bond 11 22 5.2960 1.3890 X94
bond 11 25 6.0190 1.5830 E94
bond 11 26 6.2040 1.5750 E94
bond 11 37 6.5110 1.3420 E94
bond 11 40 4.1870 1.4400 E94
bond 12 15 2.9780 2.0310 E94
bond 12 18 2.8080 2.0510 E94
bond 12 19 2.8380 2.0500 #X94
bond 12 20 2.8590 1.7510 C94
bond 12 22 3.0560 1.7500 #X94
bond 12 25 3.0630 2.0230 E94
bond 12 26 2.4480 2.1000 #X94
bond 12 37 3.3780 1.7210 E94
bond 12 40 3.7370 1.7310 E94
bond 12 57 3.7140 1.6940 E94
bond 12 63 3.4130 1.7180 E94
bond 12 64 3.6490 1.6990 E94
bond 13 20 2.7670 1.9200 E94
bond 13 22 2.9280 1.9020 E94
bond 13 37 3.0310 1.8910 E94
bond 13 64 3.0310 1.8910 E94
bond 14 20 0.8840 2.3320 E94
bond 14 37 1.7810 2.0750 E94
bond 15 15 2.5310 2.0500 C94
bond 15 18 2.2140 2.0940 E94
bond 15 19 2.0220 2.1460 E94
bond 15 20 2.7570 1.8220 E94
bond 15 22 3.8020 1.7270 E94
bond 15 25 2.3190 2.1120 E94
bond 15 26 2.3590 2.1060 E94
bond 15 30 3.7500 1.7310 E94
bond 15 37 3.5650 1.7650 C94
bond 15 40 3.8590 1.6660 E94
bond 15 43 3.2210 1.7170 E94
bond 15 57 3.9930 1.7130 E94
bond 15 63 3.7240 1.7330 E94
bond 15 64 3.5480 1.7470 E94
bond 15 71 4.0140 1.3410 C94
bond 17 20 2.3970 1.8650 E94
bond 17 22 2.5660 1.8440 E94
bond 17 37 3.0980 1.7870 E94
bond 17 43 4.9000 1.6010 E94
bond 18 20 3.1720 1.7800 E94
bond 18 22 2.7570 1.8220 E94
bond 18 32 10.7480 1.4500 #X94
bond 18 37 3.2810 1.7700 X94
bond 18 39 3.5040 1.6930 X94
bond 18 43 3.3010 1.7100 #X94
bond 18 48 6.1860 1.5400 X94
bond 18 55 4.4320 1.6280 E94
bond 18 58 2.5680 1.7830 E94
bond 18 62 5.5100 1.5700 #X94
bond 18 63 3.5240 1.7490 E94
bond 18 64 3.8560 1.7230 E94
bond 18 80 4.1500 1.7020 E94
bond 19 20 2.2880 1.9000 E94
bond 19 37 3.0720 1.8090 E94
bond 19 40 4.4700 1.6860 E94
bond 19 63 3.2190 1.7950 E94
bond 19 75 1.6000 2.2260 E94
bond 20 20 3.6630 1.5260 C94
bond 20 22 4.2510 1.4840 E94
bond 20 25 2.7180 1.8380 E94
bond 20 26 2.5880 1.8530 E94
bond 20 30 3.9770 1.5070 C94
bond 20 34 4.1710 1.4600 E94
bond 20 37 3.7400 1.5160 E94
bond 20 40 4.7840 1.4270 E94
bond 20 41 4.2860 1.4820 E94
bond 20 43 3.7370 1.4870 E94
bond 20 45 3.8440 1.4800 E94
bond 22 22 3.9690 1.4990 C94
bond 22 30 3.7850 1.5130 E94
bond 22 34 4.1030 1.4640 E94
bond 22 37 4.4810 1.4710 E94
bond 22 40 4.1880 1.4590 E94
bond 22 41 5.0710 1.4410 E94
bond 22 43 4.0700 1.4660 E94
bond 22 45 4.3110 1.4520 E94
bond 23 39 7.1120 1.0120 C94
bond 23 62 6.3390 1.0260 X94
bond 23 67 6.6100 1.0190 #E94
bond 23 68 5.8990 1.0380 C94
bond 25 25 1.5140 2.2530 E94
bond 25 32 8.2960 1.5100 #X94
bond 25 37 3.5860 1.7550 E94
bond 25 39 4.3700 1.6760 E94
bond 25 40 4.6290 1.6600 E94
bond 25 43 3.2370 1.7620 X94
bond 25 57 4.3560 1.6990 E94
bond 25 63 3.7110 1.7450 E94
bond 25 71 3.0010 1.4110 X94
bond 25 72 3.7440 1.9500 #X94
bond 26 26 1.4140 2.2790 E94
bond 26 34 3.3950 1.7480 E94
bond 26 37 3.2070 1.7880 E94
bond 26 40 4.8700 1.6460 E94
bond 26 71 2.9590 1.4150 C94
bond 28 40 6.5760 1.0180 C94
bond 28 43 6.2650 1.0280 X94
bond 28 48 6.4130 1.0240 X94
bond 30 30 9.5790 1.3430 C94
bonddel 30 30 5.3550 1.4280 E94
bond 30 40 8.4470 1.2980 E94
bonddel 30 67 5.2740 1.4040 E94
bond 31 70 7.8800 0.9690 C94
bond 32 41 9.7560 1.2610 C94
bond 32 45 9.4200 1.2330 X94
bond 32 67 7.9260 1.2690 E94
bond 32 68 4.3980 1.3480 C94
bond 32 69 6.0980 1.2610 C94
bond 32 73 8.4270 1.5100 #X94
bond 32 77 10.6480 1.4500 #X94
bond 32 82 8.5940 1.2520 E94
bond 34 36 6.1630 1.0280 C94
bond 34 37 4.3470 1.4500 E94
bond 34 43 4.4010 1.3510 E94
bond 35 37 9.7670 1.2620 E94
bond 35 63 12.7600 1.2070 E94
bond 36 54 6.5290 1.0220 C94
bond 36 55 6.7440 1.0140 C94
bond 36 56 6.4900 1.0170 C94
bond 36 58 6.6100 1.0190 #E94
bond 36 81 6.9800 1.0160 C94
bond 37 37 5.5730 1.3740 C94
bonddel 37 37 5.1780 1.4360 E94
bond 37 38 5.7370 1.3330 C94
bond 37 39 5.9780 1.3750 E94
bonddel 37 39 5.6500 1.3880 E94
bond 37 40 6.1680 1.3980 C94
bond 37 41 4.5370 1.4680 E94
bond 37 43 4.7640 1.4280 X94
bond 37 45 4.7050 1.4310 E94
bond 37 46 6.1910 1.3670 E94
bond 37 55 6.6150 1.3520 E94
bond 37 56 5.0550 1.4140 E94
bonddel 37 57 5.0920 1.4400 E94
bond 37 58 7.4320 1.3260 E94
bonddel 37 58 5.0550 1.4140 E94
bond 37 61 5.7240 1.3850 E94
bond 37 62 7.1370 1.3350 E94
bond 37 63 6.0950 1.3720 C94
bonddel 37 63 5.1780 1.4360 E94
bond 37 64 6.1610 1.3790 C94
bonddel 37 64 5.2650 1.4320 E94
bonddel 37 67 4.7250 1.4300 E94
bond 37 69 5.3960 1.3520 C94
bond 37 78 6.7190 1.3750 E94
bond 37 81 3.9870 1.4710 E94
bonddel 37 81 4.5310 1.4400 E94
bond 38 38 5.0020 1.2460 C94
bond 38 63 7.2990 1.3300 E94
bond 38 64 6.9780 1.3400 E94
bond 38 69 5.0360 1.3210 E94
bond 38 78 6.2180 1.3660 E94
bond 39 40 4.1010 1.3670 E94
bond 39 45 3.5240 1.4020 E94
bond 39 63 6.3010 1.3640 C94
bonddel 39 63 6.1370 1.3690 E94
bond 39 64 6.3570 1.3610 E94
bonddel 39 64 5.4820 1.3950 E94
bond 39 65 5.5130 1.3390 C94
bond 39 78 6.1370 1.3690 E94
bond 40 40 4.2480 1.3590 E94
bond 40 45 4.3050 1.3560 E94
bond 40 46 4.7270 1.3350 E94
bond 40 54 6.8170 1.2560 E94
bond 40 63 6.7330 1.3480 E94
bond 40 64 6.6440 1.3510 E94
bond 40 78 5.9000 1.3780 E94
bond 41 41 5.0290 1.4430 E94
bond 41 55 5.5770 1.3910 E94
bond 41 62 7.1370 1.3350 E94
bond 41 72 4.5190 1.6780 X94
bond 41 80 5.2220 1.4340 E94
bond 42 61 16.2230 1.0870 E94
bond 43 43 4.2110 1.3610 E94
bond 43 45 3.7100 1.3900 E94
bond 43 64 5.3890 1.3990 E94
bond 44 63 3.5890 1.7170 C94
bond 44 65 3.3740 1.6840 C94
bond 44 78 3.7110 1.7340 E94
bond 44 80 3.9100 1.7190 E94
bond 45 63 5.1190 1.4110 E94
bond 45 64 5.0760 1.4130 E94
bond 45 78 5.7240 1.3850 E94
bond 47 53 12.1920 1.1400 #X94
bond 49 50 6.8120 0.9910 C94
bond 51 52 7.1000 0.9870 X94
bond 55 57 7.2270 1.3190 C94
bond 55 62 3.9770 1.3740 E94
bond 55 64 5.5290 1.3930 E94
bond 55 80 7.5000 1.3240 E94
bond 56 57 4.1370 1.3830 C94
bond 56 63 5.9000 1.3780 E94
bond 56 80 6.4700 1.3570 E94
bonddel 57 63 5.4000 1.4260 E94
bonddel 57 64 5.1350 1.4380 E94
bond 58 63 6.7940 1.3460 E94
bond 58 64 6.1640 1.3680 E94
bond 59 63 5.7870 1.3600 C94
bond 59 65 4.7560 1.3880 C94
bond 59 78 6.1270 1.3640 E94
bond 59 80 7.0640 1.3320 E94
bond 59 82 3.8550 1.4310 E94
bond 60 61 15.7490 1.1700 #X94
bond 62 63 6.9470 1.3410 E94
bond 62 64 6.2730 1.3640 E94
bonddel 63 63 5.7290 1.4120 E94
bond 63 64 7.1180 1.3770 C94
bond 63 66 8.3260 1.3130 C94
bond 63 72 4.5030 1.6790 E94
bond 63 78 7.4340 1.3520 E94
bond 63 81 7.7780 1.3160 E94
bond 64 64 4.3130 1.4180 C94
bonddel 64 64 4.9260 1.4480 E94
bond 64 65 8.2580 1.3350 C94
bond 64 66 4.4560 1.3690 C94
bond 64 78 5.4920 1.4220 E94
bond 64 81 5.8240 1.3810 E94
bond 64 82 6.7940 1.3460 E94
bond 65 66 7.2430 1.3230 C94
bond 65 78 8.4470 1.2980 E94
bond 65 81 5.2230 1.3130 E94
bond 65 82 5.6220 1.2970 E94
bond 66 66 3.8740 1.3680 C94
bond 66 78 6.3850 1.3600 E94
bond 66 81 3.9600 1.3750 E94
bond 67 67 6.0850 1.2800 E94
bond 71 75 2.8520 1.4230 X94
bond 72 73 2.6280 2.0350 X94
bond 76 76 4.2860 1.3570 X94
bond 76 78 6.8240 1.3450 X94
bond 78 78 5.5730 1.3740 C94
bond 78 79 8.8900 1.2870 E94
bond 78 81 5.0460 1.3810 C94
bond 79 79 6.4080 1.2690 E94
bond 79 81 4.3050 1.3560 E94
bond 80 81 8.2370 1.3350 C94
bond 69 100 6.0980 1.2610 BPH
bond 25 101 8.2960 1.5100 BPH
bond 100 374 0.5700 2.0960 BPH
bond 101 374 0.5700 2.0960 BPH
################################
## ##
## Angle Bending Parameters ##
## ##
################################
angle 1 1 1 0.8510 109.6080 C94
angle 1 1 2 0.7360 109.4450 C94
angle 1 1 3 0.7770 107.5170 C94
angle 1 1 4 1.0060 110.2650 E94
angle 1 1 5 0.6360 110.5490 C94
angle 1 1 6 0.9920 108.1330 C94
angle 1 1 8 0.7770 108.2900 C94
angle 1 1 9 1.1360 108.1940 E94
angle 1 1 10 1.0500 109.9600 C94
angle 1 1 11 1.2250 108.3130 C94
angle 1 1 12 1.0560 108.6790 C94
angle 1 1 13 1.0780 106.8200 E94
angle 1 1 14 0.9800 109.9450 E94
angle 1 1 15 0.7430 107.3970 C94
angle 1 1 17 1.0890 108.5780 E94
angle 1 1 18 1.0930 109.3150 E94
angle 1 1 19 0.7550 115.4360 E94
angle 1 1 20 1.0210 108.6590 E94
angle 1 1 22 1.0010 110.1250 E94
angle 1 1 25 0.8030 112.3560 X94
angle 1 1 26 0.8330 109.8790 E94
angle 1 1 34 1.1790 106.4930 C94
angle 1 1 37 0.7560 108.6170 C94
angle 1 1 39 0.9270 109.1700 C94
angle 1 1 40 1.1300 108.6780 E94
angle 1 1 41 0.3300 98.4220 C94
angle 1 1 43 1.1350 108.0190 E94
angle 1 1 45 1.1970 105.0280 E94
angle 1 1 54 1.1730 106.4240 E94
angle 1 1 55 1.1500 107.6040 E94
angle 1 1 56 1.1990 110.3710 C94
angle 1 1 57 1.0120 109.9000 E94
angle 1 1 58 1.1790 106.3270 E94
angle 1 1 61 1.1250 109.3110 E94
angle 1 1 63 1.0060 110.0580 E94
angle 1 1 64 0.9880 111.0640 E94
angle 1 1 67 1.2160 104.5570 E94
angle 1 1 68 1.0180 107.1950 C94
angle 1 1 73 1.1600 104.6580 E94
angle 1 1 78 1.0120 109.8500 E94
angle 1 1 80 0.9470 113.3270 E94
angle 1 1 81 1.1080 109.8370 E94
angle 2 1 2 1.1130 111.4530 C94
angle 2 1 3 0.6670 104.8290 C94
angle 2 1 4 1.0220 109.8730 E94
angle 2 1 5 0.6320 110.2920 C94
angle 2 1 6 1.0740 108.6990 C94
angle 2 1 8 0.8840 111.5530 C94
angle 2 1 9 1.1180 109.5770 E94
angle 2 1 10 1.1600 107.9630 E94
angle 2 1 11 1.1920 110.4190 E94
angle 2 1 12 1.0700 109.4100 E94