1// 2// The parameters int his file are taken from ghemical. 3// 4 5// atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94) 6// [SMARTS] [atomtype id number] [typerule] [description] 7// 8// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!! 9 10atom [*] FFFF 11atom [#1] 0100 (-*) "general hydrogen" 12atom [#6] 0600 (-*) "general sp3 carbon" 13atom [#6]=* 0601 (=*) "general sp2 carbon" 14atom [#6]#* 0602 (#*) "general sp carbon" 15atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon" 16atom [c] 0603 (~*,~*) "aromatic sp2 carbon" 17//atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring" 18//atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring" 19atom [N] 0700 (-*) "general sp3 nitrogen" 20atom [N]=* 0701 (=*) "general sp2 nitrogen" 21atom [N]#* 0702 (#*) "general sp nitrogen" 22atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen" 23atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen" 24atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen" 25atom [O] 0800 (-*) "general sp3 oxygen" 26atom [O]=* 0801 (=*) "general sp2 oxygen" 27atom [F]* 0900 (-*) "general fluorine" 28atom [P] 0F00 (-*) "general sp3 phosphorus" 29atom [S] 1000 (-*) "general sp3 sulphur" 30atom [S]=* 1001 (=*) "general sp2 sulphur" 31atom [S]=[#8] 1002 (=O) "sulfoxide sulphur" 32atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur" 33atom [Cl]* 1100 (-*) "general chlorine" 34atom [Br]* 2300 (-*) "general bromine" 35atom [I]* 3500 (-*) "general iodine" 36 37// bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) 38// [id #1] [id #2] [bondtype] [opt] [fc] 39// 40// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! 41// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! 42// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! 43// 44// parameters containing those should be left last since the first matching 45// one is chosen. that is, choose normal parameters if there is any matching 46// one, and take wildcarded one only if there is no better choice... 47// 48// [opt] = � 49// [fc] = kcal/(mol * �^2) 50 51bond 0602 0602 T 1.204 1400.0 52bond 0602 0602 S 1.380 700.0 53bond 2300 0601 S 1.890 500.0 54bond 0602 0601 S 1.440 1340.0 55bond 0602 0601 D 1.440 1340.0 56bond 0601 0601 D 1.335 1340.0 57bond 0601 0601 S 1.470 700.0 58bond 0602 0600 S 1.458 640.0 59bond 0601 0600 S 1.501 639.0 60bond 0600 0600 S 1.540 633.6 61bond 2300 0603 S 1.850 500.0 62bond 0602 0603 S 1.440 1340.0 63bond 0601 0603 S 1.510 1340.0 64bond 0600 0603 S 1.525 640.0 65bond 0603 0603 C 1.395 1400.0 66bond 0603 0603 S 1.480 1000.0 67bond 0601 1100 S 1.750 520.0 68bond 0600 1100 S 1.767 600.0 69bond 0603 1100 S 1.750 513.4 70bond 0601 2300 S 1.850 520.0 71bond 0600 2300 S 1.867 600.0 72bond 0603 2300 S 1.850 513.4 73bond 0601 0900 S 1.330 1200.0 74bond 0600 0900 S 1.360 600.0 75bond 0603 0900 S 1.330 500.0 76bond 0602 0100 S 1.056 700.0 77bond 0601 0100 S 1.089 692.0 78bond 0600 0100 S 1.100 662.4 79bond 0603 0100 S 1.084 692.0 80bond 0600 3500 S 2.050 490.0 //added 20050225 81bond 0601 3500 S 2.050 490.0 //added 20050225 82bond 0602 3500 S 2.050 490.0 //added 20050225 83bond 0603 3500 S 2.050 490.0 84bond 0602 0702 T 1.158 1600.0 85bond 0602 0701 S 1.330 1300.0 86bond 0602 0701 D 1.330 1300.0 87bond 0601 0701 D 1.270 1305.9 88bond 0601 0701 S 1.444 1300.0 89bond 0600 0701 S 1.440 760.2 90bond 0603 0701 S 1.346 1305.9 91bond 0701 0701 D 1.346 1305.9 92bond 0701 0701 S 1.418 1300.0 93bond 0601 0700 S 1.330 1300.0 94bond 0600 0700 S 1.470 760.0 95bond 0603 0700 S 1.410 720.0 96bond 0100 0700 S 1.080 692.0 97bond 0601 0704 S 1.330 1300.0 98bond 0600 0704 S 1.470 760.0 99bond 0603 0704 S 1.410 720.0 100bond 0601 0705 S 1.345 870.1 101bond 0600 0705 S 1.450 677.6 102bond 0603 0705 S 1.416 1090.1 103bond 0100 0705 S 1.000 700.0 104bond 0701 0705 S 1.440 667.6 105bond 0705 0705 S 1.450 744.5 106bond 0603 0703 C 1.346 1305.9 107bond 0703 0703 C 1.330 1400.0 108bond 0601 0801 D 1.220 1555.2 109bond 0705 0801 S 1.240 1120.0 110bond 0705 0801 D 1.210 680.0 111bond 0601 0800 S 1.330 699.8 112bond 0600 0800 S 1.430 618.9 113bond 0603 0800 S 1.390 700.0 114bond 0100 0800 S 0.950 1007.5 115bond 0701 0800 S 1.405 1200.0 116bond 0705 0800 S 1.400 620.0 117bond 0800 0800 S 1.480 1172.2 118bond 0600 0F00 S 1.830 407.6 119bond 0801 0F00 S 1.490 1400.0 120bond 0801 0F00 D 1.490 1400.0 121bond 0800 0F00 S 1.600 800.0 122bond 0601 1001 D 1.710 400.0 123bond 0600 1001 S 1.800 381.6 124bond 0603 1001 S 1.740 700.0 125bond 0601 1000 S 1.780 360.0 126bond 0600 1000 S 1.817 381.6 127bond 0603 1000 S 1.770 360.0 128bond 0700 1000 S 1.625 360.0 129bond 0704 1000 S 1.625 360.0 130bond 0801 1000 D 1.450 600.0 131bond 1000 1000 S 2.030 600.0 132bond 0601 1002 S 1.710 360.0 133bond 0600 1002 S 1.800 381.6 134bond 0801 1002 D 1.450 600.0 135bond 0800 1002 S 1.500 600.0 136bond 0600 1003 S 1.800 381.6 137bond 0801 1003 D 1.450 600.0 138bond 0800 1003 S 1.500 600.0 139bond FFFF 0100 S 1.008 700.0 140 141// angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) 142// [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc] 143// 144// ordering should be made similarly as in parameters1.txt!!!!!!! 145// original Tripos 5.2 did not contain the bond types here at all... 146// 147// [opt] = deg 148// [fc] = kcal/(mol * deg^2) 149 150angle 0602 0602 0601 ?? 180.0 0.040 151angle 0601 0602 0702 ?? 180.0 0.040 152angle 0600 0602 0702 ?? 180.0 0.040 153angle 0603 0602 0702 ?? 180.0 0.040 154angle 0702 0602 0800 ?? 180.0 0.040 155angle 2300 0601 2300 ?? 120.0 0.020 156angle 2300 0601 0601 ?? 120.0 0.036 157angle 0601 0601 0601 ?? 121.7 0.018 158angle 0602 0601 0600 ?? 120.0 0.024 159angle 0601 0601 0600 ?? 121.0 0.024 160angle 0600 0601 0600 ?? 116.4 0.046 161angle 0602 0601 0603 ?? 120.0 0.024 162angle 0601 0601 0603 ?? 120.0 0.026 163angle 0600 0601 0603 ?? 120.0 0.024 164angle 0603 0601 0603 ?? 120.0 0.024 165angle 0601 0601 1100 ?? 120.0 0.036 166angle 0603 0601 1100 ?? 120.0 0.036 167angle 1100 0601 1100 ?? 122.0 0.030 168angle 0601 0601 2300 ?? 120.0 0.036 169angle 0603 0601 2300 ?? 120.0 0.036 170angle 2300 0601 2300 ?? 122.0 0.030 171angle 0602 0601 0701 ?? 123.0 0.070 172angle 0601 0601 0701 ?? 120.0 0.024 173angle 0600 0601 0701 ?? 118.0 0.020 174angle 0603 0601 0701 ?? 120.0 0.040 175angle 0601 0601 0700 ?? 120.0 0.024 176angle 0600 0601 0700 ?? 118.0 0.040 177angle 0701 0601 0700 ?? 121.8 0.030 178angle 0700 0601 0700 ?? 116.4 0.030 179angle 0601 0601 0705 ?? 120.0 0.024 180angle 0600 0601 0705 ?? 117.0 0.020 181angle 0603 0601 0705 ?? 120.0 0.040 182angle 0701 0601 0705 ?? 123.0 0.070 183angle 0705 0601 0705 ?? 120.0 0.030 184angle 0602 0601 0801 ?? 120.0 0.060 185angle 0601 0601 0801 ?? 120.0 0.026 186angle 0600 0601 0801 ?? 120.0 0.026 187angle 0603 0601 0801 ?? 120.0 0.026 188angle 0700 0601 0801 ?? 120.0 0.026 189angle 0705 0601 0801 ?? 123.0 0.030 190angle 0601 0601 0800 ?? 120.0 0.072 191angle 0600 0601 0800 ?? 114.0 0.030 192angle 0603 0601 0800 ?? 120.0 0.030 193angle 0705 0601 0800 ?? 110.5 0.014 194angle 0801 0601 0800 ?? 120.0 0.030 195angle 0701 0601 1000 ?? 125.6 0.028 196angle 0705 0601 1000 ?? 111.5 0.030 197angle 0801 0601 1000 ?? 125.0 0.016 198angle 0601 0600 0601 ?? 109.5 0.018 199angle 0602 0600 0600 ?? 109.5 0.024 200angle 0601 0600 0600 ?? 109.5 0.018 201angle 0600 0600 0600 ?? 109.5 0.024 202angle 0601 0600 0603 ?? 109.5 0.018 203angle 0600 0600 0603 ?? 109.5 0.024 204angle 0603 0600 0603 ?? 109.5 0.018 205angle 0600 0600 1100 ?? 109.5 0.020 206angle 1100 0600 1100 ?? 109.5 0.020 207angle 0600 0600 2300 ?? 109.5 0.020 208angle 2300 0600 2300 ?? 109.5 0.020 209angle 0603 0600 0900 ?? 110.0 0.024 210angle 0900 0600 0900 ?? 109.5 0.040 211angle 0601 0600 0100 ?? 110.0 0.016 212angle 0100 0600 0100 ?? 109.5 0.024 213angle 0600 0600 0701 ?? 109.5 0.018 214angle 0601 0600 0700 ?? 109.5 0.018 215angle 0600 0600 0700 ?? 109.5 0.024 216angle 0603 0600 0700 ?? 109.5 0.018 217angle 0601 0600 0705 ?? 109.5 0.022 218angle 0600 0600 0705 ?? 109.5 0.018 219angle 0603 0600 0705 ?? 109.5 0.020 220angle 0100 0600 0705 ?? 110.0 0.020 221angle 0701 0600 0705 ?? 109.5 0.020 222angle 0705 0600 0705 ?? 109.5 0.040 223angle 0900 0600 0703 ?? 109.5 0.040 224angle 0601 0600 0800 ?? 109.5 0.022 225angle 0600 0600 0800 ?? 109.5 0.022 226angle 0603 0600 0800 ?? 109.5 0.018 227angle 0705 0600 0800 ?? 109.5 0.020 228angle 0800 0600 0800 ?? 109.5 0.020 229angle 0600 0600 0F00 ?? 112.0 0.014 230angle 0601 0600 1001 ?? 109.5 0.018 231angle 0600 0600 1001 ?? 109.5 0.018 232angle 0705 0600 1001 ?? 109.5 0.040 233angle 0601 0600 1000 ?? 107.8 0.018 234angle 0600 0600 1000 ?? 107.8 0.018 235angle 0603 0600 1000 ?? 107.8 0.018 236angle 0705 0600 1000 ?? 109.5 0.024 237angle 0800 0600 1000 ?? 107.8 0.020 238angle 2300 0603 0603 ?? 120.0 0.036 239angle 0601 0603 0603 ?? 120.0 0.024 240angle 0600 0603 0603 ?? 120.0 0.024 241angle 0603 0603 0603 ?? 120.0 0.024 242angle 0603 0603 1100 ?? 120.0 0.036 243angle 0603 0603 2300 ?? 120.0 0.036 244angle 0603 0603 0900 ?? 120.0 0.036 245angle 0603 0603 3500 ?? 120.0 0.036 246angle 0600 0603 0701 ?? 120.0 0.040 247angle 0603 0603 0701 ?? 120.0 0.040 248angle 0701 0603 0701 ?? 120.0 0.040 249angle 0603 0603 0700 ?? 120.0 0.062 250angle 0600 0603 0705 ?? 120.0 0.040 251angle 0603 0603 0705 ?? 120.0 0.062 252angle 0701 0603 0705 ?? 118.0 0.040 253angle 0705 0603 0705 ?? 120.0 0.030 254angle 0601 0603 0703 ?? 120.0 0.040 255angle 0600 0603 0703 ?? 120.0 0.040 256angle 0603 0603 0703 ?? 120.0 0.024 257angle 0705 0603 0703 ?? 118.0 0.040 258angle 0600 0603 0800 ?? 120.0 0.040 259angle 0603 0603 0800 ?? 120.0 0.062 260angle 0603 0603 1001 ?? 120.0 0.062 261angle 0603 0603 1000 ?? 120.0 0.062 262angle 0602 0701 0601 ?? 120.0 0.040 263angle 0601 0701 0601 ?? 123.0 0.080 264angle 0601 0701 0600 ?? 110.0 0.082 265angle 0601 0701 0603 ?? 123.0 0.080 266angle 0600 0701 0603 ?? 110.0 0.082 267angle 0603 0701 0603 ?? 120.0 0.040 268angle 0601 0701 0701 ?? 112.0 0.044 269angle 0600 0701 0701 ?? 118.0 0.040 270angle 0603 0701 0701 ?? 118.0 0.040 271angle 0601 0701 0705 ?? 120.0 0.044 272angle 0601 0701 0800 ?? 105.0 0.044 273angle 0601 0700 0600 ?? 110.0 0.040 274angle 0600 0700 0600 ?? 109.5 0.018 275angle 0600 0700 0603 ?? 118.0 0.040 276angle 0603 0700 0603 ?? 118.0 0.040 277angle 0600 0700 1001 ?? 109.5 0.040 278angle 0600 0704 0600 ?? 109.5 0.018 279angle 0601 0705 0601 ?? 120.0 0.018 280angle 0601 0705 0600 ?? 118.0 0.044 281angle 0600 0705 0600 ?? 122.0 0.040 282angle 0601 0705 0603 ?? 120.0 0.052 283angle 0600 0705 0603 ?? 118.0 0.044 284angle 0603 0705 0603 ?? 120.0 0.044 285angle 0601 0705 0100 ?? 119.0 0.016 286angle 0600 0705 0100 ?? 117.0 0.020 287angle 0601 0705 0701 ?? 120.0 0.018 288angle 0600 0705 0701 ?? 120.0 0.024 289angle 0603 0705 0701 ?? 109.5 0.044 290angle 0601 0705 0705 ?? 120.0 0.018 291angle 0600 0705 0705 ?? 120.0 0.024 292angle 0603 0705 0705 ?? 120.0 0.052 293angle 0601 0705 0801 ?? 120.0 0.024 294angle 0600 0705 0801 ?? 120.0 0.020 295angle 0603 0705 0801 ?? 120.0 0.024 296angle 0801 0705 0801 ?? 120.0 0.020 297angle 0603 0703 0603 ?? 120.0 0.040 298angle 0601 0800 0601 ?? 110.0 0.020 299angle 0601 0800 0600 ?? 109.5 0.044 300angle 0600 0800 0600 ?? 109.5 0.044 301angle 0601 0800 0603 ?? 110.0 0.020 302angle 0600 0800 0603 ?? 110.0 0.020 303angle 0603 0800 0603 ?? 110.0 0.020 304angle 0601 0800 0701 ?? 108.5 0.044 305angle 0600 0800 0800 ?? 103.9 0.094 306angle 0600 0800 0F00 ?? 120.0 0.010 307angle 0801 0F00 0801 ?? 109.5 0.020 308angle 0801 0F00 0800 ?? 109.5 0.020 309angle 0800 0F00 0800 ?? 109.5 0.020 310angle 0600 1001 0700 ?? 111.0 0.040 311angle 0603 1001 0700 ?? 111.0 0.040 312angle 0601 1000 0600 ?? 94.3 0.022 313angle 0600 1000 0600 ?? 98.0 0.020 314angle 0603 1000 0603 ?? 97.5 0.062 315angle 0603 1000 1000 ?? 102.9 0.060 316angle 0801 1003 0801 ?? 118.0 0.040 317angle FFFF 0601 0100 ?? 120.0 0.012 318angle FFFF 0600 0100 ?? 109.5 0.016 319angle FFFF 1002 0801 ?? 107.0 0.040 320angle FFFF 1003 0801 ?? 107.0 0.040 321angle FFFF 0602 FFFF ?? 180.0 0.040 322angle FFFF 0601 FFFF ?? 120.0 0.024 323angle FFFF 0600 FFFF ?? 109.5 0.020 324angle FFFF 0603 FFFF ?? 120.0 0.024 325angle FFFF 0702 FFFF ?? 180.0 0.080 326angle FFFF 0701 FFFF ?? 120.0 0.040 327angle FFFF 0700 FFFF ?? 109.5 0.040 328angle FFFF 0704 FFFF ?? 109.5 0.010 329angle FFFF 0705 FFFF ?? 120.0 0.020 330angle FFFF 0703 FFFF ?? 120.0 0.020 331angle FFFF 0800 FFFF ?? 109.5 0.020 332angle FFFF 0F00 FFFF ?? 109.5 0.020 333angle FFFF 1001 FFFF ?? 110.5 0.040 334angle FFFF 1000 FFFF ?? 97.0 0.020 335 336// torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) 337// [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s] 338// 339// ordering should be made similarly as in parameters1.txt!!!!!!! 340// original Tripos 5.2 did not contain all these bond types here... 341// 342// [k] = kcal/mol (rotational barrier ???) 343 344torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0 345torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0 346torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0 347torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0 348torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0 349torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0 350torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0 351torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0 352torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0 353torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0 354torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0 355torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0 356torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0 357torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0 358torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0 359torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0 360torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0 361torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0 362torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0 363torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0 364torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0 365torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0 366torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0 367torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0 368torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0 369torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0 370torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0 371torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0 372torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0 373torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0 374torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0 375torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0 376torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0 377torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0 378torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0 379torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0 380torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0 381torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0 382torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0 383torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0 384torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0 385torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0 386torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0 387torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0 388torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0 389torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0 390torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0 391torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0 392torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0 393torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0 394torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0 395torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0 396torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0 397torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0 398torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0 399torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0 400torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0 401torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0 402torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0 403torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0 404torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0 405torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0 406torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0 407torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0 408torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0 409torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0 410torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0 411torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0 412torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0 413torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0 414 415// lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) 416// [id] [r] [k] 417// 418// [r] = � 419// [k] = kcal/mol 420 421vdw 0100 1.50 0.042 422vdw 0600 1.70 0.107 423vdw 0601 1.70 0.107 424vdw 0602 1.70 0.107 425vdw 0603 1.70 0.107 426vdw 0604 1.70 0.107 427vdw 0605 1.70 0.107 428vdw 0700 1.55 0.095 429vdw 0701 1.55 0.095 430vdw 0702 1.55 0.095 431vdw 0703 1.55 0.095 432vdw 0704 1.55 0.095 433vdw 0705 1.55 0.095 434vdw 0800 1.52 0.116 435vdw 0801 1.52 0.116 436vdw 0900 1.47 0.109 437vdw 0F00 1.80 0.314 438vdw 1000 1.80 0.314 439vdw 1001 1.80 0.314 440vdw 1002 1.80 0.314 441vdw 1003 1.80 0.314 442vdw 1100 1.75 0.314 443vdw 2300 1.85 0.434 444vdw 3500 1.98 0.623 445vdw FFFF 1.50 0.042 446 447// atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) 448// [id #1] [id #2] [delta] 449// 450// THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!! 451// 452// sign of [delta] is inverted if order of atoms is switched... 453// sign of [delta] is inverted if order of atoms is switched... 454// sign of [delta] is inverted if order of atoms is switched... 455 456charge 0601 0100 S +0.100 457charge 0602 0100 S +0.200 458charge 0603 0100 S +0.100 459charge 0604 0100 S +0.050 460charge 0700 0100 S +0.100 461charge 0701 0100 S +0.200 462charge 0702 0100 S +0.250 463charge 0703 0100 S +0.250 464charge 0704 0100 S +0.200 465charge 0705 0100 S +0.150 466charge 0800 0100 S +0.250 467charge 0801 0601 D +0.100 468charge 0900 0100 S +0.500 469charge 0900 0600 S +0.125 470charge 1002 0801 D +0.200 471charge 1003 0801 D +0.200 472charge 1100 0600 S +0.150 473charge 2300 0600 S +0.175 474charge 3500 0600 S +0.200 475 476 477