📄 mm2.prm
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bond C C++ 1.509 4.400bond C N=C 1.470 3.950bond Csp2 Csp2 1.337 9.600bond Csp2 C= 1.351 9.600bond Csp2 Csp 1.313 9.900bond Csp2 HC 1.101 4.600bond Csp2 O 1.355 6.000bond Csp2 N 1.377 6.320bond Csp2 Nsp2 1.410 5.000bond Csp2 F 1.320 5.400bond Csp2 CL 1.719 3.400bond Csp2 BR 1.881 2.500bond Csp2 I 2.075 2.480bond Csp2 SI 1.865 3.500bond Csp2 CR3R 1.467 4.400bond Csp2 P 1.828 2.910bond Csp2 NPYD 1.260 11.090bond Csp2 CE3R 1.336 9.600bond Csp2 NPYL 1.266 11.090bond Csp2 Oar 1.225 10.000bond Csp2 Sthi 1.459 6.471bond Csp2 NO3 1.463 5.050bond Csp2 N=C 1.260 11.090bond C= C= 1.415 9.600bond C= HC 1.113 4.600bond C= O 1.338 5.050bond C= O= 1.208 10.800bond C= Nsp2 1.385 6.400bond C= CR3R 1.447 4.400bond C= D 1.130 4.600bond C= N=C 1.280 11.090bond Csp Csp 1.212 15.600bond Csp HC 1.090 5.900bond Csp Nsp 1.158 17.730bond HC S 1.345 3.800bond HC S+ 1.346 3.800bond HC >SN 1.346 3.800bond HC SO2 1.346 3.800bond HC SI 1.489 2.720bond HC CR3R 1.086 4.600bond HC P 1.437 3.330bond HC C. 1.101 4.600bond HC GE 1.530 2.570bond HC SN 1.696 2.229bond HC PB 1.775 1.894bond HC SE 1.472 3.170bond HC TE 1.670 2.850bond HC CE3R 1.072 4.600bond HC C++ 1.113 4.600bond O O 1.428 3.950bond O SI 1.626 5.500bond O LP 0.600 4.600bond O HO 0.942 4.600bond O HOCO 0.972 7.200bond O P 1.615 2.900bond O HN2 0.972 7.200bond O= >SN 1.480 5.000bond O= SO2 1.450 8.412bond O= N2OX 1.268 10.800bond O= NO3 1.220 7.500bond N N 1.381 5.600bond N LP 0.600 6.100bond N HN 1.020 6.100bond Nsp2 SO2 1.660 6.100bond Nsp2 HN2 1.022 5.900bond S 15 2.024 3.100bond SI 19 2.332 1.850bond SI CR3R 1.860 3.500bond LP NPYD 0.600 6.100bond LP Oar 0.600 4.600bond LP N=C 0.600 6.100bond CR3R 22 1.474 4.400bond CR3R CE3R 1.488 4.400bond CR3R NO3 1.477 4.350bond HN NPYD 1.022 5.240bond HN NPYL 1.050 6.100bond HN N=C 1.022 5.240bond HN2 Oar 0.972 7.200bond PB 33 2.891 0.980bond NPYD 37 1.248 10.720bond NPYD NPYL 1.230 11.000bond NPYD N2OX 1.257 10.720bond CE3R 38 1.303 9.600bond N+ HN+ 1.045 6.100bond Car 50 1.392 8.065bond OK C++ 1.236 10.000 ################################################## ## ## ## Bond Stretching Parameters (4-Ring) ## ## ## ##################################################bond4 CR3R 22 1.528 4.400 ################################################## ## ## ## Bond Stretching Parameters (3-Ring) ## ## ## ##################################################bond3 CR3R 22 1.503 4.400bond3 CR3R OR 1.435 5.360 ########################################## ## ## ## Angle Bending Parameters ## ## ## ########################################## #code T1 T2 T3 k1 kom k2 k3#---- ---- ---- ---- ------- ------- -------- ----------angle C C C 109.470 0.450 109.510 109.500angle C C Csp2 109.470 0.450 109.510 109.500angle C C C= 107.800 0.450 109.900 110.000angle C C Csp 109.470 0.450 112.400 109.000angle C C HC 109.390 0.360 109.410 110.000angle C C O 107.500 0.700 107.700 107.400angle C C N 109.470 0.570 108.800 109.500angle C C Nsp2 109.280 0.500 110.780 109.280angle C C F 109.500 0.650 107.500 109.500angle C C CL 108.200 0.560 0.000 0.000angle C C BR 108.200 0.630 0.000 0.000angle C C I 108.900 0.490 0.000 0.000angle C C S 109.000 0.550 107.000 106.500angle C C S+ 107.800 0.420 0.000 0.000angle C C >SN 106.000 0.420 0.000 0.000angle C C SO2 102.000 0.420 0.000 0.000angle C C SI 109.000 0.400 110.900 112.700angle C C CR3R 112.400 0.450 112.400 112.400angle C C P 111.500 0.480 0.000 0.000angle C C C. 110.000 0.450 0.000 0.000angle C C GE 110.500 0.640 0.000 0.000angle C C SN 110.200 0.560 0.000 0.000angle C C PB 110.200 0.300 0.000 0.000angle C C SE 108.200 0.500 0.000 0.000angle C C TE 108.200 0.450 0.000 0.000angle C C D 109.390 0.360 109.410 110.000angle C C NPYD 110.740 0.380 0.000 0.000angle C C N+ 103.500 0.570 102.700 103.900angle C C Oar 107.500 0.700 0.000 0.000angle C C N2OX 104.640 0.380 0.000 0.000angle C C NO3 106.000 0.600 106.800 106.800angle C C Car 109.470 0.450 109.510 109.500angle C C OK 104.000 0.700 0.000 0.000angle C C C++ 107.800 0.450 109.900 110.000angle Csp2 C Csp2 109.470 0.450 109.510 109.500angle Csp2 C C= 109.470 0.470 110.510 110.200angle Csp2 C Csp 109.470 0.470 110.510 110.200angle Csp2 C HC 109.390 0.360 109.410 110.000angle Csp2 C O 109.500 0.700 0.000 0.000angle Csp2 C N 110.740 1.045 0.000 0.000angle Csp2 C Nsp2 109.800 0.500 0.000 0.000angle Csp2 C F 109.000 0.650 0.000 0.000angle Csp2 C CL 109.500 0.560 0.000 0.000angle Csp2 C S 107.800 0.420 107.800 109.500angle Csp2 C S+ 107.800 0.420 0.000 0.000angle Csp2 C SI 109.500 0.500 110.500 113.000angle Csp2 C CR3R 112.400 0.450 0.000 0.000angle Csp2 C D 109.390 0.360 109.410 110.000angle Csp2 C NPYD 110.510 0.380 0.000 0.000angle Csp2 C N+ 110.740 1.045 0.000 0.000angle Csp2 C N2OX 110.510 0.380 0.000 0.000angle C= C C= 109.470 0.470 110.510 110.200angle C= C HC 107.900 0.370 108.800 109.470angle C= C O 109.500 0.700 0.000 0.000angle C= C N 110.740 1.045 0.000 0.000angle C= C Nsp2 109.800 0.820 111.100 109.800angle C= C F 109.200 0.650 0.000 0.000angle C= C CL 109.800 0.560 0.000 0.000angle C= C BR 109.100 0.630 0.000 0.000angle C= C I 108.900 0.490 0.000 0.000angle C= C S 107.800 0.420 0.000 0.000angle C= C S+ 107.800 0.420 0.000 0.000angle C= C D 108.800 0.370 108.800 109.470angle Csp C Csp 109.470 0.470 110.510 110.200angle Csp C HC 109.390 0.360 109.410 110.000angle HC C HC 109.400 0.320 109.000 109.470angle HC C O 106.700 0.540 106.700 106.700angle HC C N 108.800 0.500 0.000 0.000angle HC C Nsp2 109.000 0.420 0.000 0.000angle HC C F 110.500 0.490 0.000 0.000angle HC C CL 106.900 0.530 0.000 0.000angle HC C BR 106.500 0.440 0.000 0.000angle HC C I 106.400 0.540 0.000 0.000angle HC C S 112.000 0.360 112.000 109.300angle HC C S+ 108.200 0.300 0.000 0.000angle HC C >SN 108.600 0.384 0.000 0.000angle HC C SO2 108.600 0.384 0.000 0.000angle HC C SI 108.600 0.320 110.800 107.000angle HC C CR3R 109.410 0.360 109.410 109.410angle HC C P 111.000 0.360 0.000 0.000angle HC C C. 110.000 0.360 0.000 0.000angle HC C GE 110.400 0.449 0.000 0.000angle HC C SN 112.000 0.350 0.000 0.000angle HC C PB 109.500 0.100 0.000 0.000angle HC C SE 110.500 0.330 0.000 0.000angle HC C TE 110.500 0.300 0.000 0.000angle HC C D 109.400 0.320 109.000 109.470angle HC C NPYD 107.500 0.480 0.000 0.000angle HC C N+ 108.800 0.500 0.000 0.000angle HC C Oar 106.700 0.540 0.000 0.000angle HC C N2OX 107.500 0.480 0.000 0.000angle HC C NO3 109.000 0.480 0.000 0.000angle HC C Car 109.390 0.360 109.410 110.000angle HC C OK 102.800 0.350 0.000 0.000angle HC C C++ 107.900 0.370 108.800 109.500angle HC C N=C 107.500 0.480 0.000 0.000angle O C O 99.900 0.460 97.000 102.200angle O C CL 108.500 0.560 0.000 0.000angle O C C++ 103.000 0.700 0.000 0.000angle N C N 110.740 1.045 0.000 0.000angle N C N+ 110.740 1.045 0.000 0.000angle Nsp2 C S 107.000 0.580 108.000 114.800angle Nsp2 C D 109.000 0.420 0.000 0.000angle F C F 107.100 1.070 0.000 0.000angle F C CL 110.400 1.075 0.000 0.000angle F C BR 109.400 1.024 0.000 0.000angle CL C CL 111.700 1.080 0.000 0.000angle CL C BR 110.700 1.030 0.000 0.000angle BR C BR 109.700 0.980 0.000 0.000angle S C S 116.200 0.420 0.000 0.000angle SI C SI 115.500 0.400 0.000 0.000angle CR3R C CR3R 112.000 0.450 0.000 105.000angle CR3R C NPYD 110.200 0.380 0.000 0.000angle CR3R C N2OX 110.200 0.380 0.000 0.000angle D C D 109.400 0.320 109.000 109.470angle D C Car 109.390 0.360 109.410 110.000angle Car C Car 109.470 0.450 109.510 109.500angle C Csp2 C 117.200 0.450 0.000 0.000angle C Csp2 Csp2 121.400 0.550 122.000 0.000angle C Csp2 C= 121.000 0.380 0.000 0.000angle C Csp2 Csp 122.000 0.470 0.000 0.000angle C Csp2 HC 118.200 0.360 0.000 0.000angle C Csp2 O 120.000 0.500 0.000 0.000angle C Csp2 SI 120.000 0.400 0.000 0.000angle C Csp2 NPYD 115.100 0.550 125.300 0.000angle Csp2 Csp2 Csp2 120.000 0.430 0.000 0.000angle Csp2 Csp2 C= 114.600 0.600 117.600 0.000angle Csp2 Csp2 Csp 118.000 0.500 0.000 0.000angle Csp2 Csp2 HC 120.000 0.360 120.500 0.000angle Csp2 Csp2 O 124.300 0.700 0.000 0.000angle Csp2 Csp2 N 123.000 0.616 124.000 0.000angle Csp2 Csp2 Nsp2 118.000 0.500 0.000 0.000angle Csp2 Csp2 F 121.000 0.650 0.000 0.000angle Csp2 Csp2 CL 118.800 0.550 0.000 0.000angle Csp2 Csp2 BR 118.100 0.450 0.000 0.000angle Csp2 Csp2 I 118.800 0.410 0.000 0.000angle Csp2 Csp2 SI 122.500 0.400 120.500 0.000angle Csp2 Csp2 CR3R 121.000 0.550 0.000 0.000angle Csp2 Csp2 P 120.000 0.380 0.000 0.000angle Csp2 Csp2 NPYD 120.000 0.430 123.500 0.000angle Csp2 Csp2 NPYL 120.000 0.430 119.000 0.000angle Csp2 Csp2 Oar 120.000 0.600 118.100 0.000angle Csp2 Csp2 Sthi 119.000 0.380 0.000 0.000angle Csp2 Csp2 NO3 113.500 0.600 0.000 0.000angle Csp2 Csp2 N=C 120.000 0.430 123.500 0.000angle C= Csp2 HC 120.000 0.240 0.000 0.000angle Csp Csp2 HC 121.100 0.360 121.600 0.000angle HC Csp2 HC 119.000 0.320 0.000 0.000angle HC Csp2 O 116.400 0.540 0.000 0.000angle HC Csp2 N 119.000 0.540 0.000 0.000angle HC Csp2 Nsp2 109.000 0.300 0.000 0.000angle HC Csp2 F 120.000 0.450 0.000 0.000angle HC Csp2 CL 112.600 0.450 0.000 0.000angle HC Csp2 BR 112.100 0.460 0.000 0.000angle HC Csp2 I 112.600 0.450 0.000 0.000angle HC Csp2 SI 118.400 0.240 0.000 0.000angle HC Csp2 CR3R 118.200 0.360 0.000 0.000angle HC Csp2 NPYD 116.500 0.360 120.500 0.000angle HC Csp2 CE3R 120.000 0.360 0.000 0.000angle HC Csp2 NPYL 113.500 0.400 0.000 0.000angle HC Csp2 Oar 108.000 0.450 0.000 0.000angle HC Csp2 Sthi 120.000 0.400 0.000 0.000angle HC Csp2 NO3 119.000 0.260 0.000 0.000angle HC Csp2 N=C 116.500 0.360 120.500 0.000angle Nsp2 Csp2 Nsp2 120.000 0.400 0.000 0.000angle CL Csp2 Oar 105.000 0.500 0.000 0.000angle BR Csp2 Oar 104.000 0.500 0.000 0.000angle I Csp2 Oar 107.000 0.500 0.000 0.000angle SI Csp2 SI 120.000 0.400 0.000 0.000angle NPYD Csp2 NPYD 120.000 0.400 127.000 0.000angle NPYD Csp2 NPYL 126.000 0.400 126.000 0.000angle C C= C 116.600 0.400 0.000 0.000angle C C= Csp2 115.000 0.400 0.000 0.000angle C C= C= 114.000 0.600 0.000 0.000angle C C= HC 116.400 0.370 0.000 0.000angle C C= O 107.100 0.650 0.000 0.000angle C C= O= 122.500 0.460 0.000 0.000angle C C= Nsp2 116.500 0.660 0.000 0.000angle C C= N=C 116.800 0.550 0.000 0.000angle Csp2 C= Csp2 112.000 0.600 0.000 0.000angle Csp2 C= C= 120.000 0.480 0.000 0.000angle Csp2 C= HC 113.500 0.400 0.000 0.000angle Csp2 C= O 124.300 0.700 0.000 0.000angle Csp2 C= O= 123.000 0.460 0.000 0.000angle Csp2 C= Nsp2 120.000 99.000 0.000 0.000angle Csp2 C= N=C 120.400 0.690 0.000 0.000angle C= C= HC 112.000 0.400 0.000 0.000angle C= C= O= 119.000 0.430 0.000 0.000angle C= C= D 112.500 0.400 0.000 0.000angle HC C= HC 118.200 0.360 0.000 0.000angle HC C= O 105.900 0.650 0.000 0.000angle HC C= O= 120.300 0.370 0.000 0.000angle HC C= Nsp2 109.000 0.300 0.000 0.000angle HC C= N=C 119.500 0.660 0.000 0.000angle O C= O= 122.000 0.800 0.000 0.000⌨️ 快捷键说明
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