📄 mmff94.prm
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strbnd 0 OX CO2M OX 46.92207 46.92207strbnd 0 SO2 NC#N HN 27.13132 4.10208strbnd 0 HN NC#N HN 5.90124 5.90124strbnd 0 C5A Sthi C5A 42.53212 42.53212strbnd 0 C5A Sthi N5A 61.67517 70.38310strbnd 0 HO+ O+ HO+ 5.18158 5.18158strbnd 0 C N+= C= 13.81754 -3.67028strbnd 0 C N+= HN+ 17.27193 5.68534strbnd 0 C= N+= HN+ 0.35983 9.13973strbnd 0 HN+ N+= HN+ 10.65102 10.65102strbnd 0 C NCN+ HN+ 13.60164 2.37489strbnd 0 C NCN+ CNN+ 11.94642 15.18490strbnd 0 HN+ NCN+ HN+ 7.62843 7.62843strbnd 0 HN+ NCN+ CNN+ 6.69287 5.75731strbnd 0 C NGD+ HN+ 15.18490 -2.87865strbnd 0 C NGD+ CNN+ 1.87113 27.77902strbnd 0 HN+ NGD+ HN+ 7.26860 7.26860strbnd 0 HN+ NGD+ CNN+ 7.77237 4.89371strbnd 0 HC CNN+ NCN+ 3.09455 30.22587strbnd 0 NCN+ CNN+ NCN+ 8.99580 8.99580strbnd 0 NGD+ CNN+ NGD+ 31.01750 31.01750strbnd 0 NPD+ CNN+ NPD+ 52.67938 52.67938strbnd 0 C5A Oar C5A 35.76728 35.76728strbnd 0 C5A Oar N5A 52.03168 62.89860strbnd 0 HC C5A NPYL 0.64770 47.06600strbnd 0 HC C5A Sthi -1.07950 32.09700strbnd 0 HC C5A Oar 4.82175 42.31622strbnd 0 HC C5A C5B 3.95815 26.62755strbnd 0 HC C5A N5B 7.91630 33.39239strbnd 0 Car C5A NPYL 12.81001 37.63841strbnd 0 Car C5A C5B -3.23849 35.76728strbnd 0 NPYL C5A C5B 30.36981 29.43424strbnd 0 NPYL C5A N5B 31.37733 37.78234strbnd 0 Sthi C5A C5B 41.81246 30.65767strbnd 0 Sthi C5A N5B 39.00577 26.26772strbnd 0 Oar C5A C5B 61.31534 23.89283strbnd 0 Oar C5A N5B 55.77393 21.58991strbnd 0 HC C5B C5A 6.18911 24.82840strbnd 0 HC C5B C5B 6.11714 26.55559strbnd 0 HC C5B N5A 3.67028 31.37733strbnd 0 HC C5B N5B 8.13220 32.52880strbnd 0 Car C5B C5A 4.24602 21.51794strbnd 0 Car C5B C5B 19.93468 27.13132strbnd 0 C5A C5B C5B 14.82507 2.15899strbnd 0 C5A C5B N5B 12.30625 5.61338strbnd 0 C5B C5B N5A 5.68534 29.00244strbnd 0 N5A C5B N5B 29.21834 4.74978strbnd 0 NPYL N5A C5B 37.99824 46.34634strbnd 0 NPYL N5A N5B 28.57065 18.56732strbnd 0 Sthi N5A C5B 58.72455 39.07774strbnd 0 Oar N5A C5B 84.70441 42.74802strbnd 0 C5A N5B C5B 15.32884 -12.45018strbnd 0 C5A N5B N5B 16.84013 5.54141strbnd 0 C5B N5B N5A -10.72299 27.56312strbnd 0 N5A N5B N5B 14.32131 7.26860strbnd 0 C N3OX C 15.61670 15.61670strbnd 0 C N3OX HN 20.51041 3.59832strbnd 0 C N3OX OX -3.38242 36.19908strbnd 0 HN N3OX HN 10.43512 10.43512strbnd 0 HN N3OX OX -13.09788 36.27105strbnd 0 OX NPOX Car 73.26176 30.08194strbnd 0 Car NPOX Car -12.16232 -12.16232strbnd 0 HOH OH2 HOH 15.11294 15.11294strbnd 0 HC C5 C5 20.07862 17.99159strbnd 0 HC C5 N5+ 5.97321 17.99159strbnd 0 C5 C5 N5+ -28.64261 22.59744strbnd 0 HC CIM+ N5+ -7.26860 49.72876strbnd 0 N5+ CIM+ N5+ 52.67938 52.67938strbnd 0 HN+ N5+ C5 1.51129 26.48362strbnd 0 HN+ N5+ CIM+ 1.29539 30.36981strbnd 0 C5 N5+ CIM+ 26.33969 30.15391* MMFFANG.PAR: This file supplies parameters for angle-bending interactions.** Copyright (c) Merck and Co., Inc., 1994, 1995, 1996* All Rights Reserved** MMFF ANGLE PARAMETERS- Rev: 26-Oct-94 Source: MMFF94* C94 = CORE MMFF94 parameter - obtained from ab initio data* X94 = EXTD MMFF94 parameter - fit to additional ab initio data* E94 = theta0 from fit to X-ray data, ka from empirical rule* #E94 = theta0 and ka both from empirical rules, ka1, ka2, ka3 are constants * calculated from the multiplying factors code atom types theta() ka1 ka2 ka3==============================================================================angle 0 * C * 108.900 0.00000 -0.00000 0angle 0 C C C 109.608 61.2428 -24.5627 0angle 0 C C Csp2 109.445 52.9667 -21.2434 0angle 0 C C C= 107.517 55.9173 -22.4268 0angle 0 C C Csp 110.265 72.3975 -29.0365 0angle 0 C C HC 110.549 45.7702 -18.3571 0angle 0 C C O 108.133 71.3900 -28.6324 0angle 0 C C N 108.290 55.9173 -22.4268 0angle 0 C C N=C 108.194 81.7530 -32.7887 0angle 0 C C NC=O 109.960 75.5640 -30.3065 0angle 0 C C F 108.313 88.1580 -35.3576 0angle 0 C C CL 108.679 75.9958 -30.4797 0angle 0 C C BR 106.820 77.5790 -31.1146 0angle 0 C C I 109.945 70.5264 -28.2860 0angle 0 C C S 107.397 53.4705 -21.4454 0angle 0 C C >SN 108.578 78.3706 -31.4321 0angle 0 C C SO2 109.315 78.6585 -31.5476 0angle 0 C C SI 115.436 54.3341 -21.7918 0angle 0 C C CR4R 108.659 73.4770 -29.4694 0angle 0 C C CR3R 110.125 72.0376 -28.8922 0angle 0 C C PTET 112.356 57.7884 -23.1772 0angle 0 C C P 109.879 59.9474 -24.0431 0angle 0 C C N+ 106.493 84.8475 -34.0298 0angle 0 C C Car 108.617 54.4061 -21.8207 0angle 0 C C NPYL 109.170 66.7122 -26.7563 0angle 0 C C NC=C 108.678 81.3212 -32.6155 0angle 0 C C CO2M 98.422 23.7487 -9.5249 0angle 0 C C NC#N 108.019 81.6810 -32.7599 0angle 0 C C NO3 105.028 86.1429 -34.5494 0angle 0 C C N+= 106.424 84.4157 -33.8567 0angle 0 C C NCN+ 107.604 82.7605 -33.1928 0angle 0 C C NGD+ 110.371 86.2869 -34.6071 0angle 0 C C CNN+ 109.900 72.8293 -29.2097 0angle 0 C C NPD+ 106.327 84.8475 -34.0298 0angle 0 C C NR% 109.311 80.9614 -32.4712 0angle 0 C C C5A 110.058 72.3975 -29.0365 0angle 0 C C C5B 111.064 71.1021 -28.5169 0angle 0 C C N2OX 104.557 87.5103 -35.0978 0angle 0 C C N3OX 107.195 73.2611 -29.3828 0angle 0 C C SO2M 104.658 83.4802 -33.4814 0angle 0 C C C5 109.850 72.8293 -29.2097 0angle 0 C C CIM+ 113.327 68.1515 -27.3336 0angle 0 C C N5+ 109.837 79.7380 -31.9805 0angle 0 Csp2 C Csp2 111.453 80.0978 -32.1249 0angle 0 Csp2 C C= 104.829 48.0011 -19.2518 0angle 0 Csp2 C Csp 109.873 73.5489 -29.4983 0angle 0 Csp2 C HC 110.292 45.4823 -18.2416 0angle 0 Csp2 C O 108.699 77.2911 -30.9992 0angle 0 Csp2 C N 111.553 63.6177 -25.5152 0angle 0 Csp2 C N=C 109.577 80.4576 -32.2692 0angle 0 Csp2 C NC=O 107.963 83.4802 -33.4814 0angle 0 Csp2 C F 110.419 85.7831 -34.4051 0angle 0 Csp2 C CL 109.410 77.0033 -30.8837 0angle 0 Csp2 C S 109.560 77.5790 -31.1146 0angle 0 Csp2 C >SN 109.434 77.5070 -31.0858 0angle 0 Csp2 C SO2 105.110 85.4952 -34.2896 0angle 0 Csp2 C CR4R 107.448 75.7799 -30.3931 0angle 0 Csp2 C CR3R 114.020 67.7917 -27.1892 0angle 0 Csp2 C PTET 106.815 64.2654 -25.7749 0angle 0 Csp2 C P 99.065 74.0527 -29.7003 0angle 0 Csp2 C N+ 111.817 76.7154 -30.7683 0angle 0 Csp2 C Car 111.446 70.8862 -28.4304 0angle 0 Csp2 C NPYL 109.513 80.8894 -32.4424 0angle 0 Csp2 C NC=C 108.270 82.6886 -33.1639 0angle 0 Csp2 C NO3 103.978 88.6617 -35.5596 0angle 0 Csp2 C C5A 114.692 67.2879 -26.9872 0angle 0 Csp2 C N2OX 104.687 88.0860 -35.3287 0angle 0 C= C C= 111.746 70.0946 -28.1129 0angle 0 C= C Csp 109.850 73.3330 -29.4117 0angle 0 C= C HC 108.385 46.7777 -18.7612 0angle 0 C= C O 104.112 37.9979 -15.2398 0angle 0 C= C N 105.837 86.1429 -34.5494 0angle 0 C= C N=C 105.535 86.4308 -34.6648 0angle 0 C= C NC=O 102.655 45.6262 -18.2993 0angle 0 C= C F 110.328 85.5672 -34.3185 0angle 0 C= C CL 106.064 81.7530 -32.7887 0angle 0 C= C BR 103.645 82.5446 -33.1062 0angle 0 C= C I 106.404 75.4200 -30.2487 0angle 0 C= C S 107.192 80.9614 -32.4712 0angle 0 C= C >SN 108.602 78.5865 -31.5187 0angle 0 C= C SO2 108.119 80.6016 -32.3269 0angle 0 C= C CR4R 111.830 69.7347 -27.9685 0angle 0 C= C CR3R 110.522 71.8937 -28.8344 0angle 0 C= C P 116.555 53.3985 -21.4166 0angle 0 C= C N+ 107.871 82.1128 -32.9330 0angle 0 C= C Car 109.833 72.7573 -29.1808 0angle 0 C= C NPYL 108.751 81.7530 -32.7887 0angle 0 C= C NC=C 106.941 84.4877 -33.8855 0angle 0 C= C CO2M 108.216 74.3405 -29.8158 0angle 0 C= C NO3 104.281 87.8701 -35.2421 0angle 0 C= C C5A 107.077 76.9313 -30.8549 0angle 0 C= C C5B 109.186 73.9807 -29.6715 0angle 0 C= C N5+ 107.327 83.9839 -33.6835 0angle 0 Csp C Csp 114.186 68.6553 -27.5356 0angle 0 Csp C HC 111.417 44.2589 -17.7509 0angle 0 Csp C O 109.977 91.6123 -36.7430 0angle 0 Csp C N 111.063 79.0903 -31.7208 0angle 0 Csp C N=C 106.750 85.4233 -34.2607 0angle 0 Csp C NC=O 110.488 80.3857 -32.2403 0angle 0 Csp C BR 110.047 73.4770 -29.4694 0angle 0 Csp C S 112.432 73.9807 -29.6715 0angle 0 Csp C SO2 105.351 85.4233 -34.2607 0angle 0 Csp C CR3R 102.556 84.4877 -33.8855 0angle 0 Csp C P 108.999 61.3867 -24.6204 0angle 0 Csp C N+ 108.160 82.6166 -33.1351 0angle 0 Csp C Car 111.424 71.4619 -28.6613 0angle 0 HC C HC 108.836 37.1343 -14.8935 0angle 0 HC C O 108.577 56.2052 -22.5422 0angle 0 HC C N 110.297 46.9936 -18.8477 0angle 0 HC C N=C 109.894 52.7508 -21.1568 0angle 0 HC C NC=O 107.646 53.2546 -21.3588 0angle 0 HC C F 107.897 62.9700 -25.2554 0angle 0 HC C CL 108.162 50.2320 -20.1466 0angle 0 HC C BR 106.049 44.1150 -17.6932 0angle 0 HC C I 113.019 36.5586 -14.6626 0angle 0 HC C S 109.609 41.4522 -16.6253 0angle 0 HC C >SN 107.944 45.6262 -18.2993 0angle 0 HC C SO2 106.855 47.7132 -19.1364 0angle 0 HC C SI 113.195 32.3846 -12.9885 0angle 0 HC C CR4R 111.000 50.8078 -20.3775 0angle 0 HC C CR3R 110.380 44.4748 -17.8375 0angle 0 HC C PTET 109.486 35.0473 -14.0564 0angle 0 HC C P 111.172 33.5360 -13.4503 0angle 0 HC C N+ 106.224 62.7541 -25.1688 0angle 0 HC C OM 125.663 46.3459 -18.5880 0angle 0 HC C Car 109.491 45.1225 -18.0973 0angle 0 HC C NPYL 106.299 58.3642 -23.4081 0angle 0 HC C NC=C 109.870 51.7433 -20.7527 0angle 0 HC C CO2M 108.904 37.7820 -15.1532 0angle 0 HC C NC#N 109.083 49.8003 -19.9734 0angle 0 HC C NO3 105.197 53.3266 -21.3877 0angle 0 HC C N=O 106.735 51.7433 -20.7527 0angle 0 HC C N+= 106.973 62.8980 -25.2265 0angle 0 HC C NCN+ 108.507 61.9625 -24.8513 0angle 0 HC C NGD+ 108.223 58.5801 -23.4947 0angle 0 HC C CNN+ 110.420 45.0505 -18.0684 0angle 0 HC C NPD+ 105.481 53.9743 -21.6475 0angle 0 HC C NR% 109.227 51.0956 -20.4929 0angle 0 HC C NM 113.035 47.1375 -18.9055 0angle 0 HC C C5A 110.467 44.6907 -17.9241 0angle 0 HC C C5B 110.457 44.7627 -17.9530 0angle 0 HC C N2OX 106.474 52.6789 -21.1279 0angle 0 HC C N3OX 103.817 53.8303 -21.5898 0angle 0 HC C SX 116.576 39.3652 -15.7882 0angle 0 HC C SO2M 107.153 45.5543 -18.2705 0angle 0 HC C C5 109.078 46.0580 -18.4725 0angle 0 HC C CIM+ 105.144 49.2245 -19.7425 0angle 0 HC C N5+ 107.870 51.8873 -20.8104 0angle 0 O C O 111.368 83.1923 -33.3660 0angle 0 O C N 112.223 95.9303 -38.4748 0angle 0 O C N=C 116.950 88.0860 -35.3287 0angle 0 O C NC=O 108.568 103.0549 -41.3323 0angle 0 O C F 106.900 114.6413 -45.9793 0angle 0 O C S 112.012 91.6123 -36.7430 0angle 0 O C >SN 108.655 97.0097 -38.9077 0angle 0 O C SI 117.214 65.2009 -26.1502 0angle 0 O C CR4R 108.202 93.0516 -37.3203 0angle 0 O C CR3R 108.913 92.6198 -37.1471 0angle 0 O C PTET 103.598 84.2718 -33.7989 0angle 0 O C P 118.433 63.9055 -25.6306 0angle 0 O C N+ 114.975 90.4609 -36.2812 0angle 0 O C Car 107.978 63.1859 -25.3420 0angle 0 O C NPYL 106.464 106.8690 -42.8620 0angle 0 O C NC=C 110.779 98.6649 -39.5716 0angle 0 O C CO2M 106.467 95.9303 -38.4748 0angle 0 O C NO3 104.438 109.6037 -43.9588 0angle 0 O C CNN+ 108.467 94.1311 -37.7532 0angle 0 O C C5A 106.535 97.2256 -38.9943 0angle 0 O C C5B 111.308 89.0935 -35.7328 0angle 0 N C N 110.856 86.5747 -34.7226 0angle 0 N C N=C 114.080 81.5371 -32.7021 0angle 0 N C NC=O 108.683 90.5328 -36.3100 0angle 0 N C CL 107.251 87.5822 -35.1266 0angle 0 N C S 112.356 80.6016 -32.3269 0angle 0 N C CR4R 109.353 80.3137 -32.2115 0angle 0 N C PTET 98.698 82.2568 -32.9908 0angle 0 N C N+ 113.412 81.8969 -32.8464 0angle 0 N C Car 110.992 78.4426 -31.4610 0angle 0 N C NPYL 104.193 98.1612 -39.3696 0angle 0 N C NC=C 123.962 69.3749 -27.8242 0angle 0 N C CO2M 103.868 88.8057 -35.6173 0angle 0 N C NC#N 113.596 81.8250 -32.8176 0angle 0 N C NO3 96.139 113.9217 -45.6906 0angle 0 N C CNN+ 114.266 74.7004 -29.9601 0angle 0 N C C5A 110.598 79.4501 -31.8651 0angle 0 N C C5B 108.127 83.1923 -33.3660 0angle 0 N=C C NC=O 110.720 87.0065 -34.8957 0angle 0 N=C C CL 109.152 84.4157 -33.8567 0angle 0 N=C C S 117.465 73.6929 -29.5560 0angle 0 N=C C PTET 102.432 76.2836 -30.5951 0angle 0 N=C C Car 111.565 77.5070 -31.0858 0angle 0 N=C C NC=C 116.728 78.0108 -31.2878 0angle 0 N=C C CIM+ 107.509 83.6961 -33.5680 0angle 0 NC=O C NC=O 111.995 85.7111 -34.3762 0angle 0 NC=O C S 110.502 83.5522 -33.5103 0angle 0 NC=O C >SN 105.509 91.3244 -36.6275 0⌨️ 快捷键说明
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