F49-K46amino 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 1RB16 Structure:
51
C -1.2314000 3.8955000 0.9486000 C -0.8361000 2.6979000 1.4954000 C -1.2871000 1.5001000 0.9680000 C -2.1139000 1.5156000 -0.1337000 C -2.4916000 2.7591000 -0.6525000 C -2.0503000 3.9307000 -0.1220000 C -2.5716000 0.2523000 -0.7708000 C -3.4676000 -0.6241000 0.1248000 C -4.2343000 -1.5867000 -0.7389000 C -5.6205000 -1.1961000 -1.2804000 N -2.6834000 -1.3757000 1.0850000 O -3.7572000 -2.6805000 -1.0118000 H -1.9963000 -1.9504000 0.6077000 H -2.2177000 -0.7631000 1.7394000 H -4.1783000 0.0179000 0.6619000 H -1.7186000 -0.3710000 -1.0602000 H -3.0945000 0.5094000 -1.7038000 H -0.9322000 0.5672000 1.3856000 H -3.1455000 2.7723000 -1.5224000 H -0.1708000 2.6908000 2.3553000 H -2.3575000 4.8777000 -0.5581000 H -0.8628000 4.8214000 1.3851000 H -6.3478000 -1.2482000 -0.4610000 H -5.6375000 -0.1690000 -1.6610000 H -5.9092000 -1.8974000 -2.0635000 O 0.0290000 -2.0041000 -0.0601000 C 1.0042000 -1.9645000 0.6617000 C 1.4039000 -3.1861000 1.5081000 C 1.8143000 -0.7001000 0.7136000 C 2.8112000 -0.6887000 -0.4525000 C 3.4368000 0.6911000 -0.5692000 C 4.4093000 0.8126000 -1.7211000 C 5.6431000 -0.0808000 -1.5904000 N 6.2927000 0.1863000 -0.2308000 N 2.4605000 -0.5066000 2.0204000 H 3.3796000 -0.9447000 2.0288000 H 2.6229000 0.4823000 2.1809000 H 1.1002000 0.1141000 0.5613000 H 2.2938000 -0.9514000 -1.3840000 H 3.5768000 -1.4556000 -0.2768000 H 3.9575000 0.9370000 0.3597000 H 2.6337000 1.4294000 -0.6985000 H 4.7453000 1.8561000 -1.8068000 H 3.9071000 0.5834000 -2.6712000 H 6.3255000 0.0947000 -2.4349000 H 5.3686000 -1.1399000 -1.6092000 H 7.1148000 -0.4097000 -0.1461000 H 6.6524000 1.1405000 -0.2448000 H 2.4492000 -3.4627000 1.3280000 H 1.3205000 -2.9287000 2.5683000 H 0.7474000 -4.0198000 1.2595000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2626 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -4.8 |