F49-C6amino acid pair, 2 h-bond, CO...NH, CH...piFrom 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: X-ray structure, PDB ID 1RB9, hydrogens optimized (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation to CBS) Tags: Complex, JSCH-2005, amino acid pair, rubredoxin 1RB15 Structure:
41
C 0.0000000 0.0000000 0.0000000 C 0.0000000 0.0000000 1.3751000 C 1.1922000 0.0000000 2.0787000 C 2.3837000 0.0301000 1.3896000 C 2.3319000 0.0255000 -0.0086000 C 1.1573000 0.0166000 -0.6910000 C 3.6855000 0.0943000 2.1048000 C 3.9991000 -1.1430000 2.9683000 C 5.4769000 -1.1902000 3.2422000 C 6.4113000 -1.9545000 2.2891000 N 3.2876000 -1.1040000 4.2310000 O 5.9373000 -0.6205000 4.2234000 H 3.3119000 -2.0194000 4.6738000 H 3.8067000 -0.4820000 4.8496000 H 3.7004000 -2.0396000 2.4109000 H 3.7276000 0.9644000 2.7722000 H 4.4911000 0.2381000 1.3735000 H 1.1984000 -0.0123000 3.1634000 H 3.2706000 0.0440000 -0.5598000 H -0.9425000 -0.0092000 1.9159000 H 1.1604000 0.0140000 -1.7772000 H -0.9520000 0.0044000 -0.5272000 H 6.2694000 -3.0324000 2.4373000 H 6.1803000 -1.7402000 1.2400000 H 7.4478000 -1.6976000 2.5085000 N 2.5249000 -3.3949000 -0.7722000 C 1.6182000 -3.7125000 0.3366000 C 0.2197000 -3.6502000 -0.2040000 S -1.0066000 -4.0341000 1.0943000 C 1.9168000 -5.1394000 0.8313000 C 2.3328000 -5.3745000 2.2938000 O 1.8223000 -6.0877000 0.0622000 H 3.4735000 -3.2494000 -0.4332000 H 2.5601000 -4.2041000 -1.3911000 H -0.9558000 -5.3762000 0.9782000 H 1.7472000 -2.9776000 1.1347000 H 0.0054000 -2.6422000 -0.5569000 H 0.0986000 -4.3496000 -1.0343000 H 3.2020000 -4.7579000 2.5538000 H 1.5122000 -5.0662000 2.9513000 H 2.5647000 -6.4294000 2.4438000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2625 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -5 |