F49-W37amino 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 1RB18 Structure:
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C 1.9431000 -1.6805000 1.6836000 C 2.1867000 -0.3349000 1.8262000 C 3.1833000 0.2823000 1.0912000 C 3.9134000 -0.4581000 0.1861000 C 3.6312000 -1.8236000 0.0789000 C 2.6555000 -2.4232000 0.8124000 C 4.9506000 0.1762000 -0.6700000 C 6.1476000 0.7581000 0.1067000 C 7.3079000 0.9287000 -0.8344000 C 8.3259000 -0.2110000 -1.0138000 N 5.8242000 2.0443000 0.6933000 O 7.4432000 1.9731000 -1.4575000 H 5.6668000 2.7291000 -0.0387000 H 5.0266000 1.9928000 1.3095000 H 6.4297000 0.0588000 0.9041000 H 4.5316000 0.9981000 -1.2630000 H 5.2936000 -0.5698000 -1.4016000 H 3.3017000 1.3565000 1.1665000 H 4.2058000 -2.4101000 -0.6356000 H 1.5897000 0.2503000 2.5203000 H 2.4596000 -3.4856000 0.6932000 H 1.1523000 -2.1369000 2.2741000 H 8.9751000 -0.2437000 -0.1304000 H 7.8380000 -1.1884000 -1.0921000 H 8.9311000 -0.0137000 -1.8986000 C -1.2452000 -1.0930000 -0.0827000 C -2.3165000 -0.2838000 -0.3913000 C -3.5660000 -0.8524000 -0.5861000 C -3.6979000 -2.2522000 -0.4012000 C -2.5841000 -3.0501000 -0.0941000 C -1.3980000 -2.4560000 0.0805000 N -4.9940000 -2.5649000 -0.6125000 C -5.6795000 -1.4268000 -0.9110000 C -4.8475000 -0.3588000 -0.9333000 C -5.2167000 1.0587000 -1.2972000 C -5.5332000 1.9900000 -0.1312000 C -4.3384000 2.1843000 0.7808000 C -4.2498000 1.4018000 2.1030000 N -5.9683000 3.2849000 -0.6715000 O -3.4471000 2.9579000 0.4724000 H -6.3240000 3.8641000 0.0871000 H -5.1314000 3.7652000 -1.0028000 H -6.3625000 1.5580000 0.4425000 H -6.0984000 1.0663000 -1.9452000 H -4.4009000 1.5102000 -1.8766000 H -6.7371000 -1.4690000 -1.1357000 H -5.3946000 -3.4865000 -0.5531000 H -2.1722000 0.7868000 -0.5041000 H -2.7019000 -4.1254000 0.0255000 H -0.2662000 -0.6464000 0.0592000 H -0.5265000 -3.0578000 0.3246000 H -3.2825000 1.5876000 2.5698000 H -5.0535000 1.7259000 2.7762000 H -4.3878000 0.3314000 1.9231000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2628 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -2.5 |