F30-Y13amino acid pair, 1 h-bond, CO...NHFrom 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 at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005, amino acid pair, rubredoxin 1RB11 Structure:
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C -3.0908000 -3.4298000 -1.2168000 C -1.8865000 -2.8131000 -1.2711000 C -1.6724000 -1.7348000 -0.4490000 C -2.6161000 -1.2559000 0.4238000 C -3.8196000 -1.8979000 0.4799000 C -4.0533000 -3.0006000 -0.3462000 C -2.3469000 -0.0605000 1.2672000 C -2.5767000 1.2759000 0.5565000 C -4.0063000 1.3768000 0.0305000 C -5.1179000 1.8235000 0.9964000 N -2.2529000 2.3694000 1.4656000 O -4.3013000 1.1197000 -1.1137000 H -2.4712000 3.2699000 1.0481000 H -2.7844000 2.3004000 2.3292000 H -1.9169000 1.3304000 -0.3160000 H -1.3108000 -0.0504000 1.6228000 H -2.9769000 -0.0912000 2.1672000 H -0.7111000 -1.2251000 -0.4966000 H -4.5961000 -1.5669000 1.1656000 H -1.1072000 -3.1492000 -1.9483000 H -5.0125000 -3.5090000 -0.2992000 H -3.2973000 -4.2855000 -1.8562000 H -6.0750000 1.5153000 0.5749000 H -5.0022000 1.4053000 2.0022000 H -5.1201000 2.9148000 1.0971000 C 1.2278000 2.0594000 0.0436000 C 1.4616000 0.6949000 0.1850000 C 2.1942000 0.0080000 -0.7490000 C 2.6809000 0.7280000 -1.7935000 C 2.4371000 2.0768000 -1.9302000 C 1.7297000 2.7446000 -0.9817000 C 2.5726000 -1.4303000 -0.5503000 C 4.0091000 -1.5289000 -0.0506000 C 4.1681000 -0.7874000 1.2622000 C 5.0569000 0.4671000 1.3309000 O 1.5692000 4.1080000 -1.1404000 N 4.4517000 -2.9093000 0.1415000 O 3.6047000 -1.1735000 2.2501000 H 3.9278000 -3.3088000 0.9182000 H 4.2303000 -3.4589000 -0.6850000 H 4.6687000 -1.0668000 -0.7964000 H 2.4936000 -1.9935000 -1.4888000 H 1.9145000 -1.9097000 0.1826000 H 3.2650000 0.2312000 -2.5666000 H 1.0682000 0.1826000 1.0583000 H 2.8339000 2.6246000 -2.7796000 H 0.6208000 2.5547000 0.8017000 H 1.0512000 4.4428000 -0.3965000 H 6.0900000 0.2029000 1.0751000 H 4.7224000 1.2127000 0.6015000 H 5.0151000 0.8771000 2.3400000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2621 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.9 |