mA...mT WC(AC)H-bonded structure, Watson-Crick arrangement, from AC stepFrom Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: Crystal, PDB ID 5DNB, Dickerson decamer (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005, H-bond, Watson-Crick Structure:
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N 10.9240000 16.7550000 5.5620000 C 11.6470000 17.8510000 5.8140000 N 12.9490000 17.6590000 5.9790000 C 13.0500000 16.2780000 5.7950000 C 14.1950000 15.4230000 5.8560000 N 15.4060000 15.8590000 6.0610000 N 13.9020000 14.1180000 5.6250000 C 12.6770000 13.6430000 5.3990000 N 11.5490000 14.4040000 5.3300000 C 11.8450000 15.6910000 5.5460000 H 11.1804230 18.8265530 5.8822870 H 12.5884030 12.5696370 5.2620740 H 16.1977530 15.2199420 5.9750360 H 15.5570940 16.8510580 6.1500010 C 9.4931860 16.6413650 5.3399050 H 9.0446590 17.6337380 5.4112840 H 9.2947180 16.2234190 4.3499330 H 9.0442270 15.9854440 6.0897950 N 16.2460000 9.7810000 5.9650000 C 17.5950000 10.0510000 5.9930000 C 18.0920000 11.2690000 5.9020000 C 17.1390000 12.3410000 5.7640000 O 17.4920000 13.5330000 5.6630000 N 15.8280000 12.0550000 5.7130000 C 15.3100000 10.7970000 5.7960000 O 14.1120000 10.5770000 5.7580000 H 18.2280000 9.1744860 6.1031120 C 19.5529600 11.6051630 5.9357380 H 20.1631860 10.7042230 6.0438290 H 19.7760320 12.2828240 6.7658180 H 19.8526100 12.1260780 5.0209680 H 15.1383860 12.8499570 5.6472680 C 15.7717470 8.4029560 6.0779300 H 14.6864640 8.4223240 6.0045990 H 16.1825380 7.7884380 5.2708940 H 16.0652090 7.9755790 7.0417370 save structure as file.. Reference: I. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1138 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -18.4 |