📄 dna2.mol
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P 8.18900 3.51000 5.78041 30.9740 1.500 3.831 2.450 P O1P 9.63800 3.33800 5.56042 15.9990 -.800 3.030 .502 ON3 O2P 7.53600 4.58200 4.99042 15.9990 -.800 3.030 .502 ON3 O5* 7.43100 2.13100 5.53043 15.9990 -.550 3.154 .636 ON2 C5* 7.62900 1.04500 6.47041 12.0110 -.080 3.876 .230 CN8 H5* 6.87100 .99800 7.26642 1.0080 .090 2.352 .092 HN7 H5** 8.60500 1.15000 6.96542 1.0080 .090 2.352 .092 HN7 O1* 6.18600 -.65000 5.53043 15.9990 -.400 3.154 .636 ON6 C1* 5.84100 -.47000 4.17042 12.0110 .110 4.054 .084 CN6BH1* 5.67800 -1.51500 3.86942 1.0080 .090 2.352 .092 HN6 C2* 7.03900 .14700 3.46042 12.0110 -.180 4.054 .084 CN6 H2* 6.90400 1.22600 3.29343 1.0080 .090 2.352 .092 HN6 H2** 7.01900 -.36100 2.48543 1.0080 .090 2.352 .092 HN6 C3* 8.19400 -.30100 4.34042 12.0110 .010 4.054 .084 CN6 H3* 9.09100 .32100 4.19441 1.0080 .090 2.352 .092 HN6 C4* 7.58500 -.27800 5.74042 12.0110 .110 4.054 .084 CN6 H4* 8.20900 -1.00600 6.28043 1.0080 .090 2.352 .092 HN6 # base C atom 208 N1C 4.61500 .37100 4.12042 14.0070 -.160 3.297 .837 NN2 C2 3.38900 -.27300 3.97041 12.0110 .530 3.208 .586 CN1 O2 3.36800 -1.50700 3.88041 15.9990 -.480 3.029 .502 ON1CN3 2.26000 .47600 3.92042 14.0070 -.670 3.297 .837 NN3 C4 2.31700 1.81000 4.02042 12.0110 .620 3.208 .586 CN2 N4 1.18400 2.49300 3.97041 14.0070 -.580 3.297 .837 NN1 H41 .29000 2.05800 3.86142 1.0080 .270 .400 .192 HN1 H42 1.14600 3.49000 4.03842 1.0080 .310 .400 .192 HN1 C5 3.56300 2.49500 4.17042 12.0110 -.100 3.208 .754 CN3 H5 3.60200 3.59200 4.24042 1.0080 .100 2.352 .092 HN3 C6 4.68300 1.72300 4.22041 12.0110 .110 3.208 .754 CN3 H6 5.67900 2.17600 4.33443 1.0080 .050 2.352 .092 HN3 # 8 nucl - from 220 A O3* 4.18900 7.68200 10.71042 15.9990 -.550 3.154 .636 ON2 P 4.56200 7.65300 9.16042 30.9740 1.500 3.831 2.450 P O1P 5.83600 8.36500 8.94043 15.9990 -.800 3.030 .502 ON3 O2P 3.40400 8.13700 8.37042 15.9990 -.800 3.030 .502 ON3 O5* 4.75900 6.09100 8.91042 15.9990 -.550 3.154 .636 ON2 C5* 5.55800 5.33000 9.85042 12.0110 -.080 3.876 .230 CN8 H5* 4.97200 4.84600 10.64642 1.0080 .090 2.352 .092 HN7 H5** 6.28600 5.98800 10.34541 1.0080 .090 2.352 .092 HN7 O1* 5.38700 3.11000 8.91042 15.9990 -.400 3.154 .636 ON6 C1* 5.00200 3.05300 7.55042 12.0110 .110 4.054 .084 CN6BH1* 5.48400 2.11100 7.24942 1.0080 .090 2.352 .092 HN6 C2* 5.60800 4.25600 6.84042 12.0110 -.180 4.054 .084 CN6 H2* 4.86500 5.05000 6.67342 1.0080 .090 2.352 .092 HN6 H2** 5.89000 3.83300 5.86542 1.0080 .090 2.352 .092 HN6 C3* 6.80600 4.57300 7.72043 12.0110 .010 4.054 .084 CN6 H3* 7.16600 5.60300 7.57441 1.0080 .090 2.352 .092 HN6 C4* 6.30000 4.23300 9.12042 12.0110 .110 4.054 .084 CN6 H4* 7.23200 4.01100 9.66043 1.0080 .090 2.352 .092 HN6 # ADENINE 8 atom 238 N1 .85800 .06100 7.11043 14.0070 -.740 3.297 .837 NN3AC2 2.16000 -.20400 7.12042 12.0110 .530 3.208 .502 CN4 H2 2.39200 -1.27400 7.01042 1.0080 .160 2.352 .092 HN3 N3C 3.18100 .61800 7.24042 14.0070 -.690 3.297 .837 NN3AC4 2.74400 1.88600 7.36041 12.0110 .310 3.208 .502 CN5 C5 1.45200 2.32400 7.36041 12.0110 .230 3.208 .502 CN5 C6 .45400 1.33500 7.23042 12.0110 .430 3.208 .586 CN2 N6 -.85900 1.61600 7.22043 14.0070 -.800 3.297 .837 NN1 HN61 -1.21800 2.54500 7.30443 1.0080 .400 .400 .192 HN1 HN62 -1.56600 .91400 7.12842 1.0080 .400 .400 .192 HN1 N7 1.39000 3.69700 7.51042 14.0070 -.630 3.297 .837 NN4 C8 2.63600 4.05900 7.58043 12.0110 .380 3.208 .502 CN4 H8 2.97600 5.09900 7.69342 1.0080 .180 2.352 .092 HN3 N9 3.51500 3.01300 7.50043 14.0070 -.160 3.297 .837 NN2 # 9 nucl - from 252 G O3* -1.12700 8.67700 14.09042 15.9990 -.550 3.154 .636 ON2 P -.80700 8.87300 12.54042 30.9740 1.500 3.831 2.450 P O1P -.19600 10.19800 12.32042 15.9990 -.800 3.030 .502 ON3 O2P -2.02900 8.58300 11.75043 15.9990 -.800 3.030 .502 ON3 O5* .27000 7.72500 12.29042 15.9990 -.550 3.154 .636 ON2 C5* 1.36400 7.57800 13.23042 12.0110 -.080 3.876 .230 CN8 H5* 1.17400 6.84300 14.02643 1.0080 .090 2.352 .092 HN7 H5** 1.56600 8.53900 13.72542 1.0080 .090 2.352 .092 HN7 O1* 2.53000 5.68200 12.29042 15.9990 -.400 3.154 .636 ON6 C1* 2.25200 5.41000 10.93042 12.0110 .110 4.054 .084 CN6BH1* 3.19600 4.93200 10.62943 1.0080 .090 2.352 .092 HN6 C2* 2.03500 6.73900 10.22041 12.0110 -.180 4.054 .084 CN6 H2* .96700 6.94500 10.05342 1.0080 .090 2.352 .092 HN6 H2** 2.51200 6.56300 9.24542 1.0080 .090 2.352 .092 HN6 C3* 2.81800 7.70100 11.10042 12.0110 .010 4.054 .084 CN6 H3* 2.50400 8.74500 10.95442 1.0080 .090 2.352 .092 HN6 C4* 2.60800 7.12800 12.50043 12.0110 .110 4.054 .084 CN6 H4* 3.49300 7.49600 13.04042 1.0080 .090 2.352 .092 HN6 # G - base atom 270 N1H .72600 .56500 10.49042 14.0070 -.380 3.297 .837 NN2GHN1 .45800 -.39500 10.40843 1.0080 .280 .400 .192 HN2 C2 2.00000 1.09500 10.49042 12.0110 .720 3.208 .586 CN2 N2 3.00200 .22000 10.36043 14.0070 -.640 3.297 .837 NN1 HN21 3.96400 .49200 10.35442 1.0080 .310 .400 .192 HN1 HN22 2.85600 -.76400 10.26042 1.0080 .330 .400 .192 HN1 N3C 2.25600 2.39400 10.62042 14.0070 -.660 3.297 .837 NN3AC4 1.12300 3.13500 10.74042 12.0110 .140 3.208 .502 CN5 C5 -.18800 2.69300 10.74042 12.0110 -.080 3.208 .502 CN5 C6 -.45900 1.31200 10.61043 12.0110 .550 3.208 .586 CN1 O6 -1.54500 .73300 10.59042 15.9990 -.470 3.029 .502 ON1 N7 -1.06100 3.77400 10.88043 14.0070 -.690 3.297 .837 NN4 C8 -.26900 4.81200 10.96042 12.0110 .410 3.208 .502 CN4 H8 -.64100 5.84100 11.07942 1.0080 .280 2.352 .092 HN3 N9 1.07300 4.50400 10.88043 14.0070 -.100 3.297 .837 NN2 # 10 nucl - from 285 T O3* -6.01200 6.35800 17.47043 15.9990 -.550 3.154 .636 ON2 P -5.86900 6.70400 15.92043 30.9740 1.500 3.831 2.450 P O1P -6.15300 8.13500 15.70042 15.9990 -.800 3.030 .502 ON3 O2P -6.68700 5.75200 15.13043 15.9990 -.800 3.030 .502 ON3 O5* -4.32300 6.40900 15.67043 15.9990 -.550 3.154 .636 ON2 C5* -3.35100 6.93300 16.61043 12.0110 -.080 3.876 .230 CN8 H5* -3.07300 6.22600 17.40642 1.0080 .090 2.352 .092 HN7 H5** -3.75300 7.82900 17.10542 1.0080 .090 2.352 .092 HN7 O1* -1.29300 6.08400 15.67043 15.9990 -.400 3.154 .636 ON6 C1* -1.35800 5.70100 14.31042 12.0110 .110 4.054 .084 CN6BH1* -.31300 5.86800 14.00943 1.0080 .090 2.352 .092 HN6 C2* -2.31500 6.64800 13.60042 12.0110 -.180 4.054 .084 CN6 H2* -3.30000 6.18700 13.43343 1.0080 .090 2.352 .092 HN6 H2** -1.82500 6.78700 12.62543 1.0080 .090 2.352 .092 HN6 C3* -2.24600 7.88600 14.48042 12.0110 .010 4.054 .084 CN6 H3* -3.11400 8.54700 14.33443 1.0080 .090 2.352 .092 HN6 C4* -2.07900 7.30000 15.88042 12.0110 .110 4.054 .084 CN6 H4* -1.58000 8.11800 16.42043 1.0080 .090 2.352 .092 HN6 # T-BASE atom 303 N1C -1.77900 4.27500 14.26042 14.0070 -.300 3.297 .837 NN2 C2 -.78700 3.32800 14.11043 12.0110 .570 3.208 .586 CN1 O2 .39300 3.61900 14.02042 15.9990 -.470 3.029 .502 ON1 N3H -1.22200 2.01900 14.07042 14.0070 -.460 3.297 .837 NN2UHN3 -.41500 1.43900 13.96342 1.0080 .360 .400 .192 HN2 C4 -2.52400 1.58400 14.16042 12.0110 .540 3.208 .586 CN1 O4 -2.79500 .37800 14.11043 15.9990 -.490 3.029 .502 ON1 C5 -3.49300 2.64200 14.31042 12.0110 -.150 3.208 .754 CN3 C5M -4.92500 2.21400 14.42043 12.0110 -.110 3.671 .234 CN9 H5M1 -5.57800 2.99000 14.02142 1.0080 .070 2.352 .092 HN7 H5M2 -5.18300 2.03800 15.46443 1.0080 .070 2.352 .092 HN7 H5M3 -5.08400 1.29400 13.85742 1.0080 .070 2.352 .092 HN7 C6 -3.10500 3.93200 14.36043 12.0110 .170 3.208 .754 CN3 H6 -3.93300 4.64500 14.48442 1.0080 .130 2.352 .092 HN3 # Num. of strings for the reference 1 CHARMM force field # Num. of bonds 530#ID(typ) N1 N2 Reqv Force D RHO (A**-1) 0 1 2 1.6000 1125.00 .0000 .0000 0 1 45 1.4300 1424.00 .0000 .0000 0 2 3 1.4800 2417.00 .0000 .0000 0 2 4 1.4800 2417.00 .0000 .0000 0 2 5 1.6000 1125.00 .0000 .0000 0 5 6 1.4300 1424.00 .0000 .0000 0 6 7 1.1110 1294.00 .0000 .0000 0 6 8 1.1110 1294.00 .0000 .0000 0 6 17 1.5160 932.00 .0000 .0000 0 9 10 1.4100 1242.00 .0000 .0000 0 9 17 1.4450 1242.00 .0000 .0000 0 10 11 1.1110 1294.00 .0000 .0000 0 10 12 1.5270 932.00 .0000 .0000 0 10 19 1.4800 1256.00 .0000 .0000 0 12 13 1.1110 1294.00 .0000 .0000 0 12 14 1.1110 1294.00 .0000 .0000 0 12 15 1.5160 932.00 .0000 .0000 0 15 16 1.1110 1294.00 .0000 .0000 0 15 17 1.5160 932.00 .0000 .0000 0 15 285 1.4300 1424.00 .0000 .0000 0 17 18 1.1110 1294.00 .0000 .0000 0 19 20 1.4000 1264.00 .0000 .0000 0 19 29 1.3650 1264.00 .0000 .0000 0 20 21 1.2450 2596.00 .0000 .0000 0 20 22 1.3580 1675.00 .0000 .0000 0 22 23 1.3400 1675.00 .0000 .0000 0 23 24 1.3650 1675.00 .0000 .0000 0 23 27 1.4200 1264.00 .0000 .0000 0 24 25 1.0000 2043.00 .0000 .0000 0 24 26 1.0000 2043.00 .0000 .0000 0 27 28 1.0900 1465.00 .0000 .0000 0 27 29 1.3350 2345.00 .0000 .0000 0 29 30 1.0900 1465.00 .0000 .0000 0 31 32 1.6000 1125.00 .0000 .0000 0 31 77 1.4300 1424.00 .0000 .0000 0 32 33 1.4800 2417.00 .0000 .0000 0 32 34 1.4800 2417.00 .0000 .0000 0 32 35 1.6000 1125.00 .0000 .0000 0 35 36 1.4300 1424.00 .0000 .0000 0 36 37 1.1110 1294.00 .0000 .0000 0 36 38 1.1110 1294.00 .0000 .0000 0 36 47 1.5160 932.00 .0000 .0000 0 39 40 1.4100 1242.00 .0000 .0000 0 39 47 1.4450 1242.00 .0000 .0000 0 40 41 1.1110 1294.00 .0000 .0000 0 40 42 1.5270 932.00 .0000 .0000 0 40 49 1.4800 1256.00 .0000 .0000 0 42 43 1.1110 1294.00 .0000 .0000 0 42 44 1.1110 1294.00 .0000 .0000 0 42 45 1.5160 932.00 .0000 .0000 0 45 46 1.1110 1294.00 .0000 .0000 0 45 47 1.5160 932.00 .0000 .0000 0 47 48 1.1110 1294.00 .0000 .0000 0 49 50 1.4000 1264.00 .0000 .0000 0 49 61 1.3650 1264.00 .0000 .0000 0 50 51 1.2350 2596.00 .0000 .0000 0 50 52 1.4100 1424.00 .0000 .0000 0 52 53 1.0100 1985.00 .0000 .0000 0 52 54 1.4100 1424.00 .0000 .0000 0 54 55 1.2350 2596.00 .0000 .0000 0 54 56 1.4250 1264.00 .0000 .0000 0 56 57 1.4800 963.00 .0000 .0000 0 56 61 1.3350 2345.00 .0000 .0000 0 57 58 1.1110 1294.00 .0000 .0000 0 57 59 1.1110 1294.00 .0000 .0000 0 57 60 1.1110 1294.00 .0000 .0000 0 61 62 1.0900 1465.00 .0000 .0000 0 63 64 1.6000 1125.00 .0000 .0000 0 63 109 1.4300 1424.00 .0000 .0000 0 64 65 1.4800 2417.00 .0000 .0000 0 64 66 1.4800 2417.00 .0000 .0000 0 64 67 1.6000 1125.00 .0000 .0000 0 67 68 1.4300 1424.00 .0000 .0000 0 68 69 1.1110 1294.00 .0000 .0000⌨️ 快捷键说明
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