📄 mmff94.prm
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bond 0 Sthi N5A 1.684 242.814 -485.628 566.566 -0.2207bond 0 Sthi C5 1.734 267.067 -534.134 623.156 0.0690bond 0 Sthi CIM+ 1.719 281.388 -562.776 656.572 0.0930bond * NO3 C5A 1.411 368.395 -736.790 859.589 0.0800bond * NO3 C5B 1.413 365.301 -730.601 852.368 0.0790bond * NO3 C5 1.385 411.935 -823.870 961.181 0.0920bond 0 NAZT =N= 1.140 877.413 1754.825 047.296 0.3700bond 0 O+ HO+ 0.991 490.234 -980.468 143.880 0.5673bond 0 O=+ HO=+ 0.987 510.960 1021.921 192.241 0.5000bond 0 NCN+ CNN+ 1.319 520.100 1040.200 213.567 0.3544bond 0 NCN+ NM 1.374 286.210 -572.420 667.823 0.3510bond 0 NCN+ C5B 1.393 397.901 -795.803 928.437 0.2950bond 0 NCN+ CIM+ 1.324 539.747 1079.494 259.409 0.3320bond 0 NGD+ CNN+ 1.383 297.724 -595.449 694.690 0.4000bond 0 NGD+ C5A 1.378 424.601 -849.202 990.735 0.2580bond 0 NGD+ CIM+ 1.357 465.622 -931.243 086.450 0.2700bond 1 CNN+ C5A 1.426 388.618 -777.236 906.775 -0.0750bond 1 CNN+ C5B 1.438 369.547 -739.093 862.276 -0.0760bond 0 NPD+ C5A 1.346 488.939 -977.877 140.857 0.3080bond 0 NPD+ C5B 1.368 443.600 -887.200 035.067 0.3070bond 0 Oar C5A 1.360 416.469 -832.937 971.760 0.1400bond 0 Oar N5A 1.388 342.271 -684.543 798.633 -0.1209bond 0 Oar C5 1.364 440.937 -881.874 028.853 0.1690bond 0 Oar CIM+ 1.332 508.370 1016.739 186.196 0.1930bond 0 Oar N5OX 1.431 277.430 -554.860 647.336 0.2380bond 0 C% NR% 1.170 133.396 2266.793 644.592 0.3700bond 0 NM C5A 1.341 499.950 -999.899 166.549 -0.0550bond 0 NM C5B 1.364 451.444 -902.889 053.370 -0.0560bond 1 C5A C5A 1.412 412.295 -824.589 962.021 0.0000bond 0 C5A C5B 1.377 512.256 1024.512 195.263 0.0000bond 0 C5A N5B 1.313 599.191 1198.382 398.112 -0.3381bond 0 C5A SX 1.679 324.064 -648.128 756.149 -0.4000bond 0 C5A C5 1.352 534.997 1069.994 248.327 0.0120bond 0 C5A N5+ 1.316 559.753 1119.507 306.091 -0.3340bond 0 C5B C5B 1.418 310.390 -620.781 724.244 0.0000bond 1 C5B C5B 1.448 354.506 -709.011 827.180 0.0000bond 0 C5B N5A 1.335 594.297 1188.595 386.694 -0.2888bond 0 C5B N5B 1.369 320.682 -641.363 748.257 -0.2272bond 0 C5B C5 1.422 395.239 -790.477 922.224 0.0130bond 0 C5B N5+ 1.381 419.131 -838.263 977.973 -0.3330bond 0 C5B N5OX 1.346 488.939 -977.877 140.857 0.0820bond 0 N5A N5B 1.323 521.252 1042.503 216.254 0.0000bond 0 N5A C5 1.298 607.899 1215.798 418.431 0.3070bond 0 N5A N5+ 1.313 375.880 -751.759 877.053 -0.0390bond 0 N5A N5OX 1.297 404.594 -809.189 944.053 0.3760bond 0 N5B N5B 1.368 278.797 -557.595 650.527 0.0000bond 0 N5B C5 1.360 459.505 -919.009 072.177 0.2990bond 0 N5B N5+ 1.375 284.986 -569.973 664.968 -0.0470bond 0 N2OX N2OX 1.280 437.915 -875.829 021.801 0.0000bond 0 HP -P=C 1.423 205.248 -410.495 478.911 -0.0958bond 0 SX SO2M 2.035 189.127 -378.255 441.297 0.4500bond 0 N5M N5M 1.357 308.447 -616.895 719.710 0.0000bond 0 N5M C5 1.345 491.098 -982.195 145.895 0.4000bond 0 C5 C5 1.374 401.068 -802.136 935.825 0.0000bond 0 C5 N5 1.287 639.780 1279.560 492.820 -0.3030bond 0 C5 N5+ 1.381 363.142 -726.283 847.331 -0.3500bond 0 N5 N5 1.269 461.160 -922.319 076.039 0.0000bond 0 N5 N5+ 1.356 309.815 -619.629 722.901 -0.0430bond 0 CIM+ N5+ 1.335 592.786 1185.572 383.167 -0.4000* MMFFSTBN.PAR:: This file supplies parameters for stretch-bend interactions.** Copyright (c) Merck and Co., Inc., 1994, 1995, 1996* All Rights Reserved** MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's code types kbIJK kbKJI ==============================================================================strbnd 0 C C C 14.82507 14.82507strbnd 0 C C Csp2 9.78743 14.17737strbnd 0 C C C= 15.18490 6.62091strbnd 0 C C HC 16.33636 5.03765strbnd 0 C C O 12.45018 30.00997strbnd 0 C C N 9.78743 20.29451strbnd 0 C C NC=O 13.45771 24.32463strbnd 0 C C F 15.04097 45.55471strbnd 0 C C CL 12.66608 27.77902strbnd 0 C C S 10.00332 15.61670strbnd 0 C C N+ 16.98406 31.37733strbnd 0 C C Car 10.93889 18.71125strbnd 0 C C NPYL 10.36316 42.81999strbnd 0 C C CO2M 8.77990 3.67028strbnd 0 C C NGD+ 18.85519 32.45683strbnd 0 C C N3OX 13.38574 8.99580strbnd 0 Csp2 C Csp2 20.29451 20.29451strbnd 0 Csp2 C C= 14.82507 1.58326strbnd 0 Csp2 C HC 16.84013 6.33304strbnd 0 Csp2 C O 13.16984 27.85098strbnd 0 Csp2 C N 15.40080 26.12379strbnd 0 C= C HC 11.29872 8.27613strbnd 0 C= C O -2.59079 32.81666strbnd 0 C= C NC=O 2.73472 14.03344strbnd 0 HC C HC 8.27613 8.27613strbnd 0 HC C O 0.93556 31.37733strbnd 0 HC C N 1.94309 25.76396strbnd 0 HC C N=C 2.87865 30.08194strbnd 0 HC C NC=O 3.09455 18.78322strbnd 0 HC C F 0.21590 32.52880strbnd 0 HC C CL -1.29539 27.34722strbnd 0 HC C S 1.29539 18.35142strbnd 0 HC C SO2 8.70793 15.68867strbnd 0 HC C CR4R 4.96568 23.53300strbnd 0 HC C CR3R 3.95815 19.21502strbnd 0 HC C N+ -0.21590 24.61250strbnd 0 HC C Car 5.32551 20.65435strbnd 0 HC C NPYL 6.62091 43.68358strbnd 0 HC C NC=C 1.65523 24.10873strbnd 0 HC C CO2M 6.69287 8.49203strbnd 0 HC C N+= 1.15146 24.68446strbnd 0 HC C NCN+ 2.15899 28.57065strbnd 0 HC C NGD+ 2.23096 27.63508strbnd 0 HC C N3OX 2.95062 15.54473strbnd 0 O C O 23.02924 23.02924strbnd 0 O C Car 22.30957 11.51462strbnd 0 F C F 42.17229 42.17229strbnd 0 CL C CL 36.55891 36.55891strbnd 0 C Csp2 C 17.99159 17.99159strbnd 0 C Csp2 Csp2 14.60917 14.89704strbnd 2 C Csp2 Csp2 15.97653 19.35895strbnd 2 C Csp2 C= 17.55979 21.01418strbnd 0 C Csp2 HC 15.47277 9.21169strbnd 2 C Csp2 Car 17.70373 18.71125strbnd 1 Csp2 Csp2 Csp2 17.99159 15.76063strbnd 2 Csp2 Csp2 C= 11.15479 8.06023strbnd 0 Csp2 Csp2 HC 14.89704 11.29872strbnd 1 Csp2 Csp2 HC 19.21502 11.44265strbnd 0 Csp2 Csp2 O 8.49203 41.45263strbnd 2 Csp2 Csp2 Car 10.29119 12.37821strbnd 0 Csp2 Csp2 NC=C 20.79828 28.06688strbnd 0 Csp2 Csp2 CO2M 13.74558 -3.38242strbnd 1 C= Csp2 HC 18.99912 11.22675strbnd 0 HC Csp2 HC 10.07529 10.07529strbnd 0 HC Csp2 O 15.32884 36.12711strbnd 2 HC Csp2 Car 11.01085 20.72631strbnd 0 HC Csp2 NC=C 5.03765 33.32043strbnd 0 HC Csp2 CO2M 13.74558 0.35983strbnd 0 C C= C 25.76396 25.76396strbnd 2 C C= Csp2 17.70373 29.43424strbnd 2 C C= C= 21.80581 10.43512strbnd 0 C C= HC 23.10120 13.16984strbnd 0 C C= O 24.32463 52.67938strbnd 0 C C= O= 11.08282 61.60321strbnd 0 C C= NC=O 16.04850 52.67938strbnd 2 C C= Car 15.61670 14.89704strbnd 1 Csp2 C= HC 29.29031 11.44265strbnd 1 Csp2 C= O 30.87357 34.04009strbnd 1 Csp2 C= O= 15.40080 57.14129strbnd 1 Csp2 C= N=C 16.33636 43.89948strbnd 1 Csp2 C= NC=O 21.44598 43.17982strbnd 1 C= C= HC 18.06356 9.57153strbnd 1 C= C= O 4.74978 48.07353strbnd 1 C= C= O= -6.69287 62.32287strbnd 0 HC C= HC 9.06776 9.06776strbnd 0 HC C= O 12.52215 52.82331strbnd 0 HC C= O= 2.30292 57.93292strbnd 0 HC C= N=C 2.66276 48.14550strbnd 0 HC C= NC=O 12.16232 44.54718strbnd 0 HC C= NC=C 6.26107 49.29696strbnd 0 HC C= N+= 7.05270 15.11294strbnd 0 O C= O= 35.55138 41.59656strbnd 4 O C= CR4R 84.84834 54.11871strbnd 2 O C= Car 25.18823 12.59411strbnd 0 O= C= NC=O 55.48607 25.40413strbnd 0 O= C= CR4R 62.25090 -13.02591strbnd 2 O= C= Car 50.88022 0.50376strbnd 0 N=C C= NC=C 48.93713 18.71125strbnd 0 NC=O C= NC=O 75.56468 75.56468strbnd 4 CR4R C= CR4R 38.57397 38.57397strbnd 0 NC=C C= NC=C 34.68779 34.68779strbnd 0 C O C 22.23761 22.23761strbnd 0 C O Csp2 11.29872 26.98739strbnd 0 C O C= -11.01085 18.13552strbnd 0 C O HO 18.42339 10.29119strbnd 0 C O Car 11.73052 26.98739strbnd 0 Csp2 O C= -16.40833 3.74225strbnd 0 Csp2 O HOCC 18.63929 11.73052strbnd 4 C= O CR4R 32.81666 27.27525strbnd 0 C= O HOCO 15.47277 4.60585strbnd 0 C= O Car -16.19243 -23.02924strbnd 0 N O HO 21.87777 3.95815strbnd 0 NC=O O HO 30.15391 11.37069strbnd 0 SO2 O HOS 22.23761 8.63596strbnd 4 CR4R O CR4R 53.18314 53.18314strbnd 0 HOCC O Car 9.35563 17.34389strbnd 0 HOH O HOH 16.33636 16.33636strbnd 0 C N C 22.45351 22.45351strbnd 0 C N O 15.25687 25.47609strbnd 0 C N HN 22.23761 9.71546strbnd 0 O N HN 30.08194 1.43933strbnd 4 CR4R N CR4R 46.99404 46.99404strbnd 0 CR4R N HN 9.21169 8.77990strbnd 0 HN N HN 13.67361 13.67361strbnd 0 C N=C C= 23.46103 41.74049strbnd 0 C= N=C HN=C 33.39239 15.97653strbnd 0 C NC=O C 4.53388 4.53388strbnd 0 C NC=O C= -1.51129 24.46856strbnd 0 C NC=O O -1.72719 26.91542strbnd 0 C NC=O HN2 11.15479 -3.67028strbnd 0 C= NC=O C= -15.76063 -15.76063strbnd 0 C= NC=O O 35.76728 36.91874strbnd 0 C= NC=O HN2 9.85939 4.74978strbnd 0 HN2 NC=O HN2 5.82928 5.82928strbnd 0 C S C 8.99580 8.99580strbnd 0 C S S 0.86360 17.12799strbnd 0 C S Car 3.45439 16.48030strbnd 0 C S HP 5.75731 -0.86360strbnd 0 S S HP 12.37821 -4.89371strbnd 0 Car S HP 13.45771 -1.94309strbnd 0 HP S HP 3.23849 3.23849strbnd 0 C SO2 C 1.65523 1.65523strbnd 0 C SO2 O 0.21590 15.32884strbnd 0 C SO2 OX -6.54894 28.06688strbnd 0 C SO2 NC#N -0.57573 43.68358strbnd 0 O SO2 O 6.33304 6.33304strbnd 0 O SO2 OX 8.85186 26.55559strbnd 0 OX SO2 OX 29.07441 29.07441strbnd 0 OX SO2 NC#N 27.63508 20.22255strbnd 0 NC#N SO2 NC#N 30.80160 30.80160strbnd 0 C CR4R HC 20.87025 7.05270strbnd 0 C CR4R CR4R 12.88198 0.28787strbnd 0 C= CR4R HC -3.52635 12.30625strbnd 4 C= CR4R CR4R 43.68358 31.44930strbnd 0 HC CR4R HC 13.09788 13.09788strbnd 0 HC CR4R O 3.67028 22.45351strbnd 0 HC CR4R N 5.18158 16.26440strbnd 0 HC CR4R CL 1.00753 42.96392strbnd 0 HC CR4R CR4R 7.26860 5.68534strbnd 0 HC CR4R CE4R 7.77237 8.85186strbnd 4 O CR4R CR4R 59.22832 28.49868strbnd 4 N CR4R CR4R 50.44842 26.55559strbnd 0 CL CR4R CR4R 22.30957 0.00000strbnd 4 CR4R CR4R CR4R 20.36648 20.36648strbnd 4 CR4R CR4R CE4R 24.46856 38.07021strbnd 0 C CR3R HC 4.82175 12.52215strbnd 0 C CR3R CR3R 14.32131 2.80669strbnd 0 HC CR3R HC 18.27946 18.27946strbnd 0 HC CR3R CR3R 13.02591 7.77237strbnd 5 CR3R CR3R CR3R 0.00000 0.00000strbnd 0 HC P HC -8.70793 -8.70793strbnd 0 HC CE4R CR4R 18.06356 0.50376strbnd 0 HC CE4R CE4R 19.21502 3.88618strbnd 4 CR4R CE4R CE4R 29.72211 50.73629strbnd 0 C N+ C 14.53721 14.53721strbnd 0 C N+ HN+ 11.51462 -0.64770strbnd 0 HN+ N+ HN+ 6.26107 6.26107strbnd 0 C Car Car 34.90369 22.38154strbnd 1 Csp2 Car Car 23.10120 16.91210strbnd 1 C= Car Car 12.88198 15.61670strbnd 0 HC Car Car 20.07862 17.99159strbnd 0 HC Car NPYD 19.21502 27.99492strbnd 0 HC Car C5A 15.54473 31.23340strbnd 0 HC Car C5B 12.01838 26.19576strbnd 0 HC Car NPOX 19.64682 28.13885strbnd 0 O Car Car 59.73208 24.39660strbnd 0 S Car Car 46.77814 18.63929strbnd 0 Car Car Car -29.57818 -29.57818strbnd 0 Car Car NPYD -30.51374 -33.53633strbnd 0 Car Car NC=C 30.87357 64.84169strbnd 0 Car Car C5A -12.45018 -15.47277strbnd 0 Car Car C5B -16.48030 -16.48030strbnd 0 Car Car NPOX -17.55979 -39.94133strbnd 0 NPYD Car NPYD -37.13464 -37.13464strbnd 0 Car NPYD Car -24.61250 -24.61250strbnd 0 Car NPYD NPYD -11.80248 -81.32199strbnd 0 C NPYL C5A 22.52547 35.98318strbnd 0 HN NPYL C5A -9.42759 30.36981strbnd 0 HN NPYL N5A -8.77990 20.22255strbnd 0 C5A NPYL C5A 33.75222 33.75222strbnd 0 C5A NPYL N5A 53.32708 36.41498strbnd 0 N5A NPYL N5A 50.80825 50.80825strbnd 0 C NC=C HN2 17.12799 6.54894strbnd 0 C NC=C Car 11.01085 42.46015strbnd 0 Csp2 NC=C HN2 24.61250 11.22675strbnd 0 C= NC=C HN2 16.40833 7.48450strbnd 0 HN2 NC=C HN2 6.76484 6.76484strbnd 0 HN2 NC=C Car 13.38574 30.44177strbnd 0 C CO2M OX 36.19908 67.86428strbnd 0 Csp2 CO2M OX 42.74802 69.73541strbnd 0 HC CO2M OX 19.86272 61.31534⌨️ 快捷键说明
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