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mmxconst.prm
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mmxconst.prm
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MMX (1986)
##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield MMX
bondunit 71.94
bond-cubic -2.0
bond-quartic 2.333333 !! (7/12) * bond-cubic^2
angleunit 0.02191418
angle-sextic 0.00000007
str-bndunit 2.51118
torsionunit 0.5
vdwtype BUCKINGHAM
radiusrule ARITHMETIC
radiustype R-MIN
radiussize RADIUS
epsilonrule GEOMETRIC
atom-14-scale 1.0
a-expterm 290000.0
b-expterm 12.5
c-expterm 2.25
vdw-14-scale 1.0
chg-14-scale 1.0
chg-13-scale 1.0
dielectric 1.5
## Atom Types
atom 1 C CSP3 6 12.011 4 4 1
atom 2 C CSP2 ALKENE 6 12.011 3 4 2
atom 3 C CSP2 CARBONYL 6 12.011 3 4 3
atom 4 C CSP ACETYLENE 6 12.011 2 4 4
atom 5 H HYDROGEN 1 1.008 1 1 5
atom 6 O C-O-H, C-O-C 8 15.999 2 2 6
atom 7 O =O CARBONYL 8 15.999 1 2 7
atom 8 N NSP3 7 14.007 3 3 8
atom 9 N NSP2 7 14.007 3 3 9
atom 10 N NSP 7 14.007 1 3 10
atom 11 F FLUORIDE 9 18.998 1 1 11
atom 12 Cl CHLORIDE 17 35.453 1 1 12
atom 13 Br BROMIDE 35 79.904 1 1 13
atom 14 I IODIDE 53 126.905 1 1 14
atom 15 S -S- SULFIDE 16 32.066 2 2 15
atom 16 S+ >S+ S-FONIUM 16 32.066 3 2 16
atom 17 S >S=O S-OXIDE 16 32.066 3 6 17
atom 18 S >SO2 SULFONE 16 32.066 4 6 18
atom 19 Si SILANE 14 28.086 4 4 19
atom 20 : LONE PAIR 0 0.000 1 1 20
atom 21 H -OH ALCOHOL 1 1.088 1 1 21
atom 22 C CYCLOPROPANE 6 12.011 4 4 22
atom 23 H NH AMINE 1 1.088 1 1 23
atom 24 H COOH CARBOXYL 1 1.088 1 1 24
atom 25 P >P- PHOSPHORUS 15 30.974 3 3 25
atom 26 B TRIGONAL B 5 10.811 3 3 26
atom 27 B TETRAHEDRAL B 5 10.811 4 3 27
atom 28 H VINYL ALCOHOL 1 1.088 1 1 28
atom 29 C. CARBON RADICAL 6 12.011 3 3 29
atom 30 C+ CARBOCATION 6 12.011 3 4 30
atom 31 Ge GERMANIUM 32 72.610 2 2 31
atom 32 Sn TIN 50 118.710 2 2 32
atom 33 Pb LEAD 82 207.200 4 4 33
atom 34 Se SELENIUM 34 78.960 2 2 34
atom 35 Te TELURIUM 52 127.600 2 2 35
atom 36 D DEUTERIUM 1 2.014 1 1 36
atom 37 N IMINE NITROGEN 7 14.007 2 3 37
atom 38 S THIONE S= 16 32.066 1 2 38
atom 39 Se >Se=O SELENOXIDE 34 78.960 3 4 39
atom 40 CA AROMATIC C 6 12.011 3 4 40
atom 41 N+ N+ AMMONIUM N 7 14.007 4 3 41
atom 42 O- O- OXY ANION 8 15.999 1 2 42
atom 43 B# TS B# 5 10.811 4 3 43
atom 44 Al Aluminum 13 26.981 3 3 44
atom 45 H* TS H 1 1.088 2 1 45
atom 46 O+ O+ OXONIUM 8 15.999 3 2 46
atom 47 P5 P PENTAVALENT 15 30.974 5 5 47
atom 48 C- CARBANION 6 12.011 3 4 48
atom 49 C* TS C SP2 SP3 6 12.011 4 4 49
atom 50 C# TS C# 6 12.011 4 4 50
atom 51 C$ TS C$ SP-SP2 6 12.011 4 4 51
atom 52 C% TS C% SN2 6 12.011 5 4 52
atom 53 O# TS O# 8 15.999 2 2 53
atom 54 I% TS I% SN2 53 126.905 1 1 54
atom 55 N# TS N# 7 14.007 3 3 55
atom 56 C CYCLOBUTANE 6 12.011 4 4 56
atom 57 C CYCLOBUTENE 6 12.011 3 4 57
atom 58 Al Aluminum sp3 13 26.981 4 3 58
atom 59
atom 60 Du Dummy Atom 1 1.000 1 1 5
atom 61 C METAL CARBENE 6 12.011 3 4 61
atom 62 C METAL CABYNE 6 12.011 2 4 62
atom 63 C METAL CARBONYL 6 12.011 2 4 63
atom 64 O X=O 8 15.999 1 2 64
atom 65 N X=N 7 14.007 1 3 65
atom 66 O O=R-O- carboxylate 8 15.999 1 2 7
atom 67 P P=C 15 30.974 2 3 25
atom 68 N Isonitrile 7 14.007 2 3 10
atom 69
atom 70 H Bridge Hydrogen 1 1.088 2 1 70
atom 71 C Bridge Carbon 6 12.011 4 4 71
atom 72 N Bridge Nitrogen 7 14.007 3 3 72
atom 73 F Bridge Fluorine 9 18.998 2 2 73
atom 74 Cl Bridge Chlorine 17 35.453 2 2 74
atom 75 Br Bridge Bromine 35 79.904 2 2 75
atom 76 I Bridge Iodine 53 126.905 2 2 76
atom 77 N- Anionic Nitrogen 7 14.007 2 3 77
atom 78 Ar Argon 18 39.948 0 0 78
atom 79
atom 80 M Metal Atom 0 0.0000 8 0 80
atom 100 U1 User Defined 6 12.011 4 4 100 // change atom number, weight and ligands
atom 101 U2 User Defined 6 12.011 5 5 101 // when using these atom types
atom 102 U3 User Defined 6 12.011 4 3 101 // when using these atom types
atom 103 U4 User Defined 6 12.011 4 3 101 // when using these atom types
// vff metal
// atom 110 Fe Iron 26 55.84 0 0 110
// 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
// paramaters for atom type 110
vdw 110 1.26 3.0 0 0 0
bond 6 313 2.9 2.20
bond 1 110 4.4900 1.970
bond 4 110 4.4900 1.92
bond 6 110 4.4900 1.92
bond 8 110 4.4900 1.92
bond 12 110 4.4900 2.150
bond 14 110 4.4900 2.510
#Jarv Additions - get Silirane working!
bond 19 313 2.9 2.20
angle 10 4 110 0.15 180.00 0.00 0.00
fcon c0 c1 c2 c3 c4 c5 c6
anglef 1 110 1 2.90 25.0 0.0 25.0 0.00 0.00 0.00 0.00
anglef 1 110 12 2.90 15.0 20.0 15.0 20.00 0.00 20.00 0.00
anglef 12 110 12 0.50 10.0 15.0 30.0 30.00 30.00 -30.00 20.00
anglef 12 110 14 0.90 10.0 30.0 30.0 0.00 20.00 20.00 0.00
anglef 8 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
anglef 6 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
anglef 4 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
anglef 4 110 6 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
anglef 4 110 4 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00
torsion 5 1 110 1 0.000 +1 0.0000 -2 0.000 +3
torsion 5 1 110 12 0.000 +1 0.0000 -2 0.000 +3
torsion 23 8 110 8 0.000 +1 0.0000 -2 0.000 +3
torsion 20 8 110 8 0.000 +1 0.0000 -2 0.000 +3
torsion 20 10 4 110 0.000 +1 0.0000 -2 0.000 +3
torsion 10 4 110 4 0.000 +1 0.0000 -2 0.000 +3
torsion 21 6 110 4 0.000 +1 0.0000 -2 0.000 +3
torsion 20 6 110 4 0.000 +1 0.0000 -2 0.000 +3
torsion 23 8 110 4 0.000 +1 0.0000 -2 0.000 +3
torsion 20 8 110 4 0.000 +1 0.0000 -2 0.000 +3
## vdw parms R EPS LPD IHTYP IHDON
vdw 1 1.900 0.044 0 0 0
vdw 2 1.940 0.044 110 0 0
vdw 3 1.940 0.044 0 0 0
vdw 4 1.940 0.044 110 0 0
vdw 5 1.500 0.047 0 20 0
vdw 6 1.740 0.050 90 0 0
vdw 7 1.740 0.050 15 0 0
vdw 8 1.820 0.055 75 0 0
vdw 9 1.820 0.055 0 0 50
vdw 10 1.820 0.055 20 0 0
vdw 11 1.650 0.078 10 0 0
vdw 12 2.030 0.240 10 0 0
vdw 13 2.180 0.320 10 0 0
vdw 14 2.320 0.424 10 0 0
vdw 15 2.110 0.202 50 0 0
vdw 16 2.110 0.202 0 0 0
vdw 17 2.110 0.202 0 0 0
vdw 18 2.110 0.202 0 0 0
vdw 19 2.250 0.140 0 0 0
vdw 20 0.800 0.016 0 0 0 // keg changed from .016 to 0.36
vdw 21 1.100 0.036 0 40 0
vdw 22 1.900 0.044 0 0 0
vdw 23 1.125 0.034 0 0 0
vdw 24 0.800 0.015 0 120 0
vdw 25 2.050 0.157 60 0 0
vdw 26 1.980 0.034 0 0 0
vdw 27 1.980 0.034 0 0 0
vdw 28 0.900 0.015 0 60 0
vdw 29 1.940 0.044 110 0 0
vdw 30 1.940 0.044 110 0 0
vdw 31 2.400 0.200 0 0 0
vdw 32 2.550 0.270 0 0 0
vdw 33 2.700 0.340 0 0 0
vdw 34 2.250 0.276 0 0 0
vdw 35 2.400 0.240 0 0 0
vdw 36 1.497 0.047 0 0 0
vdw 37 1.820 0.055 40 0 60
vdw 38 2.110 0.202 50 0 0
vdw 39 2.250 0.276 0 0 0
vdw 40 1.900 0.044 110 0 0
vdw 41 1.820 0.055 0 0 80
vdw 42 2.200 0.050 300 0 0
vdw 43 1.980 0.034 0 0 0
vdw 44 1.900 0.050 0 0 0
vdw 45 1.500 0.047 0 0 0
vdw 46 1.740 0.050 90 0 0
vdw 47 2.050 0.157 0 0 0
vdw 48 1.940 0.044 110 0 0
vdw 49 1.940 0.044 0 0 0
vdw 50 1.940 0.044 0 0 0
vdw 51 1.900 0.044 0 0 0
vdw 52 1.900 0.044 0 0 0
vdw 53 1.740 0.050 45 0 0
vdw 54 2.320 0.424 0 0 0
vdw 55 1.820 0.055 165 0 50
vdw 56 1.900 0.044 0 0 0
vdw 57 1.920 0.044 0 0 0
vdw 58 1.900 0.030 0 0 0
vdw 59 0.000 0.000 0 0 0
vdw 60 1.530 0.047 0 0 0
vdw 61 1.940 0.044 0 0 0
vdw 62 1.940 0.044 0 0 0
vdw 63 1.940 0.044 0 0 0
vdw 64 1.740 0.050 0 0 0
vdw 65 1.820 0.055 0 0 0
vdw 66 1.950 0.050 100 0 0
vdw 67 2.050 0.157 60 0 0 // phosphine
vdw 68 1.820 0.055 0 0 0
vdw 68 0.000 0.000 0 0 0
vdw 69 0.000 0.000 0 0 0
vdw 70 1.500 0.047 0 0 0
vdw 71 1.900 0.044 0 0 0
vdw 72 1.820 0.055 0 0 0
vdw 73 1.650 0.078 0 0 0
vdw 74 2.030 0.240 0 0 0
vdw 75 2.180 0.320 0 0 0
vdw 76 2.320 0.420 0 0 0
vdw 77 0.000 0.000 0 0 0
vdw 78 2.810 0.134 0 0 0
vdw 79 0.000 0.000 0 0 0
vdw 80 0.000 0.500 0 0 0
// user defined these must be edited
vdw 100 1.940 0.044 0 0 0
vdw 101 1.940 0.044 0 0 0
vdw 102 1.940 0.044 0 0 0
vdw 103 1.940 0.044 0 0 0
// pos metals
vdw 300 2.31 4.0 0 0 0
vdw 301 1.52 4.0 0 0 0
vdw 302 1.11 4.0 0 0 0
vdw 303 1.86 4.0 0 0 0
vdw 304 1.60 4.0 0 0 0
vdw 305 2.31 4.0 0 0 0
vdw 306 1.97 4.0 0 0 0
vdw 307 1.60 4.0 0 0 0
vdw 308 1.46 4.0 0 0 0
vdw 309 1.31 4.0 0 0 0
vdw 310 1.25 4.0 0 0 0
vdw 311 1.29 4.0 0 0 0
vdw 312 1.26 4.0 0 0 0
vdw 313 1.26 4.0 0 0 0
vdw 314 1.26 0.4 0 0 0
vdw 315 1.26 4.0 0 0 0
vdw 316 1.355 4.0 0 0 0
vdw 317 1.26 4.0 0 0 0
vdw 318 1.22 4.0 0 0 0
vdw 319 1.21 4.0 0 0 0
vdw 320 2.44 4.0 0 0 0
vdw 321 2.15 4.0 0 0 0
vdw 322 1.85 4.0 0 0 0
vdw 323 1.50 4.0 0 0 0
vdw 324 1.455 4.0 0 0 0
vdw 325 1.39 4.0 0 0 0
vdw 326 1.355 4.0 0 0 0
vdw 327 1.355 4.0 0 0 0
vdw 328 1.355 4.0 0 0 0
vdw 329 1.355 4.0 0 0 0
vdw 330 1.455 4.0 0 0 0
vdw 331 1.51 4.0 0 0 0
vdw 332 1.45 4.0 0 0 0
vdw 333 1.40 4.0 0 0 0
vdw 334 1.41 4.0 0 0 0
vdw 335 1.37 4.0 0 0 0
vdw 336 2.62 4.0 0 0 0
vdw 337 2.15 4.0 0 0 0
vdw 338 1.85 4.0 0 0 0
vdw 339 1.85 4.0 0 0 0
vdw 340 1.85 4.0 0 0 0
vdw 341 1.85 4.0 0 0 0
vdw 342 1.85 4.0 0 0 0
vdw 343 1.85 4.0 0 0 0
vdw 344 1.85 4.0 0 0 0
vdw 345 1.85 4.0 0 0 0
vdw 346 1.85 4.0 0 0 0
vdw 347 1.85 4.0 0 0 0
vdw 348 1.85 4.0 0 0 0
vdw 349 1.85 4.0 0 0 0
vdw 350 1.85 4.0 0 0 0
vdw 351 1.85 4.0 0 0 0
vdw 352 1.85 4.0 0 0 0
vdw 353 1.6 4.0 0 0 0
vdw 354 1.455 4.0 0 0 0
vdw 355 1.39 4.0 0 0 0
vdw 356 1.355 4.0 0 0 0
vdw 357 1.355 4.0 0 0 0
vdw 358 1.39 4.0 0 0 0
vdw 359 1.455 4.0 0 0 0
vdw 360 1.51 4.0 0 0 0
vdw 361 1.70 4.0 0 0 0
vdw 362 1.50 4.0 0 0 0
vdw 363 1.51 4.0 0 0 0
vdw 364 1.51 4.0 0 0 0
vdw 365 1.51 4.0 0 0 0
vdw 366 1.51 4.0 0 0 0
vdw 367 1.51 4.0 0 0 0
vdw 368 1.51 4.0 0 0 0
vdw 369 1.51 4.0 0 0 0
vdw 370 1.51 4.0 0 0 0
vdw 371 1.51 4.0 0 0 0
vdw 372 1.51 4.0 0 0 0
vdw 373 1.51 4.0 0 0 0
vdw 374 1.51 4.0 0 0 0
vdw 375 1.51 4.0 0 0 0
vdw 376 1.51 4.0 0 0 0
vdw 377 1.51 4.0 0 0 0
vdw 378 1.51 4.0 0 0 0
vdw 379 1.51 4.0 0 0 0
vdw 380 1.51 4.0 0 0 0
vdw 381 1.51 4.0 0 0 0
vdw 382 1.51 4.0 0 0 0
// special pair parameters
vdwpr 1 5 3.340 0.046
vdwpr 1 36 3.337 0.046
vdwpr 5 56 3.340 0.046
## STRETCHING PARAMETERS
## BOND KS L0
bond 1 1 4.400 1.523
bond 1 2 5.000 1.497
bond 1 3 4.400 1.509
bond 1 4 5.200 1.466
bond 1 5 4.600 1.113
bond 1 6 5.360 1.407
bond 1 8 5.100 1.440
bond 1 9 5.000 1.450
bond 1 11 5.100 1.380
bond 1 12 3.230 1.783
bond 1 13 2.300 1.944
bond 1 14 2.200 2.139
bond 1 15 3.213 1.815
bond 1 16 3.213 1.816
bond 1 17 3.213 1.810
bond 1 18 3.213 1.780
bond 1 19 2.970 1.880
bond 1 22 4.400 1.505
bond 1 25 2.910 1.860
bond 1 67 2.910 1.860
bond 1 26 4.500 1.560
bond 1 27 3.000 1.640
bond 1 29 4.400 1.497
bond 1 30 4.800 1.470
bond 1 31 2.970 1.970
bond 1 32 2.970 2.150
bond 1 34 2.900 1.983
bond 1 36 4.600 1.108
bond 1 37 4.000 1.434
bond 1 41 5.000 1.480
bond 1 42 5.000 1.350
bond 1 43 4.500 1.560
bond 1 44 1.000 2.005
bond 1 46 5.000 1.460
bond 1 47 3.000 1.760
bond 1 48 4.200 1.523
bond 1 49 4.400 1.520
bond 1 50 4.400 1.520
bond 1 51 5.000 1.480
bond 1 52 5.000 1.500
bond 1 53 5.300 1.410
bond 1 56 4.400 1.523
bond 1 57 5.000 1.497
bond 1 60 4.600 1.113 // dummy atom treat as hydrogen
bond 1 70 4.600 1.113
bond 1 300 2.000 2.04 // was 2.10
bond 2 2 9.600 1.337
bond 2 3 9.600 1.351
bond 2 4 11.200 1.310
bond 2 5 4.600 1.101
bond 2 6 6.000 1.355
bond 2 7 10.800 1.207
bond 2 8 5.100 1.330
bond 2 9 5.500 1.360
bond 2 11 5.750 1.350
bond 2 12 3.400 1.730
bond 2 13 2.300 1.880
bond 2 14 2.300 2.090
bond 2 15 4.000 1.765
bond 2 16 999.000 0.000
bond 2 17 4.000 1.770
bond 2 18 4.000 1.770
bond 2 19 3.500 1.860
bond 2 22 4.400 1.436
bond 2 25 2.910 1.828
bond 2 67 2.910 1.828
bond 2 27 3.000 1.600
bond 2 29 7.000 1.400
bond 2 30 9.600 1.337
bond 2 31 2.970 1.900
bond 2 32 2.970 2.110
bond 2 34 3.200 2.250
bond 2 35 4.000 2.110 // Te
bond 2 36 5.150 1.096
bond 2 37 10.300 1.270
bond 2 38 8.000 1.610
bond 2 40 6.000 1.460
bond 2 41 9.000 1.360
bond 2 42 10.800 1.208
bond 2 44 1.000 1.900
bond 2 46 6.000 1.355
bond 2 47 2.900 1.740
bond 2 48 9.600 1.337
bond 2 49 5.000 1.430
bond 2 50 5.000 1.430
bond 2 51 5.000 1.400
bond 2 52 5.000 1.430
bond 2 53 5.300 1.380
bond 2 56 5.000 1.497
bond 2 60 4.600 1.101
bond 2 300 2.000 1.94 // 1.990
bond 3 3 9.600 1.380
bond 3 4 10.000 1.310
bond 3 5 4.600 1.113
bond 3 6 5.050 1.338
bond 3 7 10.800 1.208
bond 3 8 4.600 1.460
bond 3 9 6.300 1.345
bond 3 11 999.000 0.000
bond 3 12 4.600 1.790
bond 3 13 999.000 0.000
bond 3 14 999.000 0.000
bond 3 15 4.600 1.765
bond 3 16 999.000 0.000
bond 3 17 4.600 1.770
bond 3 18 4.600 1.770
bond 3 19 999.000 0.000
bond 3 22 4.400 1.455
bond 3 27 3.000 1.600
bond 3 29 4.600 1.460
bond 3 30 4.600 1.500
bond 3 35 4.400 2.190 // Te data
bond 3 36 4.600 1.130
bond 3 37 5.500 1.400
bond 3 38 8.000 1.679
bond 3 40 6.000 1.420
bond 3 41 4.600 1.400
bond 3 42 7.500 1.250
bond 3 46 5.050 1.355
bond 3 48 9.600 1.320
bond 3 49 5.000 1.430
bond 3 50 5.000 1.430
bond 3 51 5.000 1.400
bond 3 52 5.000 1.430
bond 3 53 5.300 1.350
bond 3 56 4.400 1.509
bond 3 64 7.500 1.250
bond 3 66 7.500 1.250
bond 3 300 2.000 1.94 // 2.000
bond 4 4 15.600 1.200
bond 4 5 5.900 1.060
bond 4 6 6.500 1.300
bond 4 7 14.000 1.160
bond 4 8 999.000 0.000
bond 4 9 6.000 1.330
bond 4 10 18.500 1.164
bond 4 15 5.000 1.710
bond 4 16 999.000 0.000
bond 4 19 999.000 0.000
bond 4 22 4.400 1.450
bond 4 29 7.800 1.400
bond 4 30 10.800 1.400
bond 4 36 5.900 1.085
bond 4 37 14.000 1.200
bond 4 40 6.000 1.360
bond 4 41 15.000 1.150
bond 4 42 7.800 1.300
bond 4 44 1.000 1.930
bond 4 46 15.000 1.150
bond 4 48 8.000 1.360
bond 4 49 5.000 1.380
bond 4 50 5.000 1.380
bond 4 51 5.000 1.350
bond 4 52 5.000 1.380
bond 4 53 5.300 1.300
bond 4 56 5.200 1.466
bond 4 57 11.200 1.310
bond 4 66 14.000 1.160
bond 4 300 4.000 1.800 // 1.830
bond 5 9 5.600 1.011
bond 5 15 3.800 1.345
bond 5 16 3.800 1.346
bond 5 17 3.800 1.346
bond 5 18 3.800 1.346
bond 5 19 2.720 1.485
bond 5 22 4.600 1.086
bond 5 25 3.330 1.437
bond 5 67 3.330 1.437
bond 5 26 4.500 1.050
bond 5 27 2.000 1.130
bond 5 29 4.600 1.100
bond 5 30 4.400 1.100
bond 5 31 2.720 1.550
bond 5 32 2.970 1.650
bond 5 37 5.600 1.010
bond 5 43 4.500 1.050
bond 5 44 1.000 1.598
bond 5 47 6.000 1.456
bond 5 48 4.400 1.100
bond 5 49 4.600 1.100
bond 5 50 4.600 1.100
bond 5 51 4.600 1.090
bond 5 52 4.600 1.100
bond 5 56 4.600 1.113
bond 5 58 1.000 1.587
bond 5 300 3.000 1.42 // 1.500
bond 6 6 7.810 1.470
bond 6 8 7.810 1.470
bond 6 9 7.810 1.470
bond 6 15 3.000 1.756
bond 6 17 7.000 1.470
bond 6 18 7.000 1.570
bond 6 19 5.500 1.630
bond 6 20 4.500 0.600
bond 6 21 4.600 0.942
bond 6 22 5.360 1.430
bond 6 24 7.200 0.972
bond 6 25 4.000 1.620
bond 6 67 4.000 1.620
bond 6 28 7.200 0.972
bond 6 29 5.500 1.380
bond 6 30 9.000 1.210
bond 6 32 4.500 2.070
bond 6 36 7.200 0.972
bond 6 37 7.800 1.315
bond 6 44 1.000 1.98
bond 6 47 4.000 1.625
bond 6 49 5.360 1.410
bond 6 50 5.360 1.410
bond 6 51 5.300 1.380
bond 6 52 5.300 1.410
bond 6 53 5.000 1.470
bond 6 56 5.360 1.407
bond 6 300 2.000 1.75 // 1.800
bond 7 7 5.000 1.208
bond 7 9 9.130 1.220
bond 7 17 9.000 1.450
bond 7 18 9.000 1.430
bond 7 20 4.500 0.600
bond 7 25 9.000 1.480
bond 7 67 9.000 1.480
bond 7 37 10.800 1.140
bond 7 41 10.800 1.150
bond 7 48 10.800 1.220
bond 7 300 2.000 1.49 // 1.600
bond 8 8 5.000 1.450
bond 8 9 5.000 1.400
bond 8 11 4.400 1.310
bond 8 12 4.400 1.740
bond 8 18 6.000 1.640
bond 8 19 6.000 1.767
bond 8 20 4.500 0.600
bond 8 22 5.100 1.470
bond 8 23 6.100 1.015
bond 8 25 9.000 1.640
bond 8 67 9.000 1.640
bond 8 29 5.100 1.430
bond 8 36 6.100 1.015
bond 8 44 1.000 1.98
bond 8 47 3.500 1.650
bond 8 49 5.100 1.450
bond 8 50 5.100 1.450
bond 8 51 5.100 1.420
bond 8 52 5.100 1.450
bond 8 53 5.000 1.470
bond 8 56 5.100 1.440
bond 8 300 2.000 1.92 // 1.980
bond 9 9 6.100 1.350
bond 9 17 6.000 1.640
bond 9 18 6.000 1.640
bond 9 20 4.500 0.500
bond 9 22 5.100 1.449
bond 9 23 5.800 0.960
bond 9 28 5.800 0.960
bond 9 30 10.000 1.290
bond 9 36 5.800 1.011
bond 9 37 6.000 1.420
bond 9 41 10.000 1.200
bond 9 42 10.000 1.200
bond 9 49 5.000 1.450
bond 9 50 5.000 1.450
bond 9 51 5.000 1.420
bond 9 52 5.000 1.450
bond 9 53 5.000 1.470
bond 9 56 5.000 1.450
bond 9 300 2.000 1.88 // 1.910
bond 10 10 20.000 1.095
bond 10 20 4.500 0.600
bond 10 300 4.500 1.650
//
bond 11 18 5.000 1.420
bond 11 19 8.000 1.560
bond 11 21 8.800 0.9256
bond 11 22 5.100 1.355
bond 11 26 2.910 1.350
bond 11 27 2.910 1.350
bond 11 31 5.000 1.690
bond 11 32 5.000 2.150
bond 11 44 1.000 1.654
bond 11 47 3.000 1.540
bond 11 49 5.100 1.380
bond 11 50 5.100 1.380
bond 11 51 5.000 1.350
bond 11 52 5.000 1.380
bond 11 56 5.100 1.380
bond 11 300 2.000 1.800
bond 12 15 5.000 2.342
bond 12 19 3.200 2.030
bond 12 21 5.000 1.2928
bond 12 22 3.230 1.740
bond 12 25 2.000 2.250
bond 12 67 2.000 2.250
bond 12 31 3.200 2.080
bond 12 32 3.200 2.310
bond 12 44 1.000 2.100
bond 12 47 2.900 2.053
bond 12 49 3.230 1.780
bond 12 50 3.230 1.780
bond 12 51 3.200 1.740
bond 12 52 3.200 1.770
bond 12 58 1.000 2.06
bond 12 300 2.000 2.15 // 2.300
bond 13 19 2.300 2.170
bond 13 21 4.000 1.4237
bond 13 22 2.300 1.940
bond 13 32 2.300 2.440
bond 13 44 1.000 2.250
bond 13 49 2.300 1.940
bond 13 50 2.300 1.410
bond 13 51 2.300 1.900
bond 13 52 2.300 1.940
bond 13 300 2.000 2.41 // 2.550
bond 14 19 2.200 2.450
bond 14 21 2.900 1.6355
bond 14 22 2.200 2.140
bond 14 31 2.200 2.500
bond 14 32 2.200 2.640
bond 14 44 1.000 2.540
bond 14 49 2.200 2.140
bond 14 50 2.200 2.140
bond 14 51 2.200 2.100
bond 14 52 2.200 2.140
bond 14 300 2.000 2.51 // 2.670
bond 15 15 3.100 2.068
bond 15 17 3.100 2.020
bond 15 18 3.100 2.020
bond 15 19 3.200 2.140
bond 15 20 4.500 0.800
bond 15 21 3.100 1.333
bond 15 22 3.210 1.815
bond 15 30 4.000 1.685
bond 15 31 3.200 2.250
bond 15 32 3.200 2.410
bond 15 34 2.800 2.185
bond 15 36 3.800 1.345
bond 15 37 8.000 1.575
bond 15 49 3.210 1.815
bond 15 50 3.210 1.815
bond 15 51 3.200 1.780
bond 15 52 3.200 1.810
bond 15 56 3.213 1.815
bond 15 300 2.000 2.20 // 2.300
bond 16 20 4.500 0.800
bond 16 22 3.210 1.815
bond 16 36 3.800 1.346
bond 16 49 3.210 1.815
bond 16 50 3.210 1.815
bond 16 300 2.000 2.100
bond 17 20 5.000 0.800
bond 17 22 3.210 1.815
bond 17 36 3.800 1.346
bond 17 38 3.100 1.895
bond 17 49 3.210 1.815
bond 17 50 3.210 1.815
bond 18 22 3.210 1.815
bond 18 36 3.800 1.346
bond 18 38 3.100 1.890
bond 18 42 4.000 1.550
bond 18 49 3.210 1.815
bond 18 50 3.210 1.815
bond 18 53 7.000 1.430
bond 18 64 4.000 1.550
bond 18 66 4.000 1.550
#catch all - Jarv addition for Silirane
bond 19 0 1.850 2.332
bond 19 19 1.850 2.332
bond 19 22 3.500 1.866
bond 19 36 2.720 1.485
bond 19 41 3.000 1.981
bond 19 49 2.970 1.870
bond 19 50 2.970 1.870
bond 19 51 2.970 1.830
bond 19 52 2.970 1.870
bond 19 56 2.970 1.880
bond 19 57 3.500 1.860
bond 20 25 4.500 0.800
bond 20 67 4.500 0.800
bond 20 34 2.000 0.800
bond 20 37 4.500 0.600
bond 20 38 2.000 0.800
bond 20 39 2.000 0.800
bond 20 42 4.500 0.600
bond 20 46 4.500 0.400
bond 20 48 4.500 0.600
bond 20 53 4.500 0.600
bond 20 66 4.500 0.600
bond 20 300 2.000 0.800
bond 21 53 4.600 0.940
bond 22 22 4.400 1.501
bond 22 25 2.910 1.860
bond 22 67 2.910 1.860
bond 22 29 4.600 1.480
bond 22 30 7.000 1.400
bond 22 36 4.600 1.086
bond 22 37 5.000 1.400
bond 22 41 5.000 1.480
bond 22 49 4.400 1.500
bond 22 50 4.400 1.500
bond 22 53 5.360 1.370
bond 22 51 4.400 1.470
bond 22 52 4.400 1.500
bond 22 56 4.400 1.505
bond 22 300 2.000 2.00 // 2.050
bond 23 26 4.500 1.194
bond 23 27 2.000 1.130
bond 23 37 5.600 1.011
bond 23 41 5.600 0.970
bond 24 41 7.200 0.970
bond 24 46 7.200 0.950
bond 25 30 2.900 1.850
bond 25 36 3.330 1.437
bond 25 42 4.000 1.600
bond 25 56 2.910 1.860
bond 25 64 4.000 1.600
bond 25 66 4.000 1.600
bond 25 300 1.60 2.18 // 2.000 2.280
bond 30 67 2.900 1.850
bond 36 67 3.330 1.437
bond 42 67 4.000 1.600
bond 56 67 2.910 1.860
bond 64 67 4.000 1.600
bond 66 67 4.000 1.600
bond 67 300 2.000 2.280
bond 26 36 4.500 1.050
bond 27 36 2.000 1.130
bond 27 41 4.000 1.590
bond 28 41 7.200 0.970
bond 29 29 5.000 1.340
bond 29 36 4.600 1.100
bond 29 42 5.000 1.410
bond 29 49 7.000 1.400
bond 29 50 7.000 1.400
bond 29 51 5.000 1.330
bond 30 36 4.400 1.100
bond 30 49 4.400 1.500
bond 30 50 4.400 1.500
bond 30 300 2.000 1.780
bond 31 36 2.720 1.550
bond 32 36 2.970 1.650
bond 34 34 2.800 2.330
bond 35 35 2.000 2.710
bond 36 37 5.600 1.010
bond 36 43 4.500 1.050
bond 36 44 1.000 1.598
bond 36 47 6.000 1.456
bond 36 48 4.400 1.100
bond 36 49 4.600 1.095
bond 36 50 4.600 1.095
bond 36 51 4.600 1.090
bond 36 52 4.600 1.100
bond 36 56 4.600 1.113
bond 36 58 1.000 1.587
bond 36 300 3.000 1.500
bond 37 37 10.000 1.254
bond 37 41 10.000 1.200
bond 37 42 10.000 1.200
bond 37 49 7.700 1.360
bond 37 50 7.700 1.360
bond 37 300 2.000 1.91 // 1.870
bond 38 38 3.100 1.890
bond 40 40 7.500 1.400
bond 41 42 7.500 1.250
bond 41 44 1.000 1.980
bond 41 49 7.700 1.360
bond 41 50 7.700 1.360
bond 41 64 7.500 1.250
bond 41 66 7.500 1.220
bond 41 300 2.000 1.810
bond 42 47 4.000 1.600
bond 42 49 7.700 1.360
bond 42 50 7.700 1.360
bond 42 300 2.000 1.800
bond 45 300 2.000 1.681 // 1.600
bond 46 48 10.500 1.210
bond 46 63 15.000 1.150
bond 46 300 2.000 1.769 // 1.700
bond 48 49 4.400 1.500
bond 48 50 4.400 1.500
bond 48 300 2.000 1.900
bond 49 300 2.000 1.830
bond 56 56 4.400 1.523
bond 56 57 6.300 1.519
bond 2 57 9.600 1.337
bond 3 57 9.600 1.351
bond 57 57 7.800 1.338
bond 5 57 4.600 1.101
bond 6 57 6.000 1.355
bond 7 57 10.800 1.207
bond 8 57 5.100 1.330
bond 9 57 5.500 1.360
bond 11 57 5.750 1.350
bond 12 57 3.400 1.730
bond 13 57 2.300 1.880
bond 14 57 2.300 2.090
bond 15 57 4.000 1.765
bond 58 70 1.000 1.758
bond 58 74 1.000 2.210
bond 60 60 1.000 2.800
bond 300 300 2.000 2.530
bond 2 26 5.000 1.550
bond 4 26 5.000 1.547
bond 6 26 6.000 1.314
bond 6 27 6.000 1.380
bond 9 26 6.300 1.386
bond 12 26 3.200 1.783
bond 13 26 2.300 1.944
bond 14 26 2.200 2.139
bond 15 26 2.200 1.790
bond 23 55 6.100 1.015
bond 20 55 4.500 0.600
bond 15 45 2.094 1.4596 // brian roberts
bond 8 45 2.094 1.000
bond 1 70 4.000 1.13 //jjg agostic H
bond 22 70 4.000 1.13 //jjg agostic H
bond 56 70 4.000 1.13 //jjg agostic H
bond 70 300 1.000 1.9 //jjg agostic H
bond 1 61 5.000 1.497
bond 2 61 9.600 1.337
bond 5 61 4.600 1.101 ! H - carbene C
bond 6 61 6.000 1.3550 ! sp3 O - carbene C
bond 9 61 5.500 1.360
bond 12 61 3.400 1.73
bond 15 61 4.000 1.765
bond 19 61 2.970 1.86
bond 32 61 2.970 2.11
bond 34 61 3.200 2.25
bond 37 61 0.300 1.27
bond 1 62 5. 1.497
bond 2 62 1.2 1.310
bond 4 62 5.6 1.200 ! sp C - carbyne
bond 9 62 6.0 1.33
bond 40 62 6.0 1.35
bond 6 10 2.0 1.1837 ! sp3 O - sp N
bond 7 12 1.0 1.35
bond 3 25 1. 1.8664
bond 15 25 2.0 1.996
bond 10 41 0.5 .09534
bond 12 42 1.5 1.288
//most of those below have been changed above
bond 32 300 2.0 2.538
bond 34 300 2.0 2.568
bond 38 300 2.0 2.33 ! thion S - metal
bond 40 300 2.0 1.99 ! aromatic C - metal
bond 56 300 2.0 2.04 // was 2.10
bond 57 300 2.0 1.94 // 1.990
bond 62 300 4.0 1.71 ! carbyne C - metal
bond 63 300 4.0 1.788 ! terminal carbonyl - metal
bond 64 300 4.0 1.64 ! oxide - metal
bond 65 300 6.0 1.65 ! nitride - metal
bond 6 55 6.0 1.65 ! nitride - metal
bond 46 65 12.0 1.19 ! nitrosyl - metal
bond 74 300 2.0 2.40 ! bridging chlorine
// isonitrile nitrogen
bond 1 68 4.845 1.4240
bond 4 68 15.749 1.1700
bond 3 68 5.500 1.400
bond 2 68 5.724 1.3850
bond 40 68 5.724 1.3850
// user defined
bond 1 100 6.0 1.65
bond 5 100 6.0 1.65
bond 1 101 6.0 1.65
bond 5 101 6.0 1.65
bond 1 102 6.0 1.65