F30-Y4amino 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 to CBS) Tags: Complex, JSCH-2005, amino acid pair, rubredoxin 1RB13 Structure:
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C -0.6059000 -1.6492000 2.8454000 C -0.3147000 -2.4161000 1.7679000 C -0.7694000 -2.0073000 0.5390000 C -1.4992000 -0.8605000 0.3501000 C -1.7711000 -0.0886000 1.4433000 C -1.3114000 -0.4869000 2.7013000 C -2.0000000 -0.4821000 -0.9974000 C -3.3042000 -1.1732000 -1.4018000 C -4.4094000 -0.8911000 -0.3874000 C -5.1986000 0.4248000 -0.5015000 N -3.6799000 -0.7499000 -2.7472000 O -4.6913000 -1.6601000 0.5027000 H -4.5357000 -1.2060000 -3.0505000 H -3.8407000 0.2526000 -2.7832000 H -3.1498000 -2.2575000 -1.4003000 H -1.2697000 -0.7254000 -1.7772000 H -2.1465000 0.6043000 -1.0468000 H -0.5446000 -2.6239000 -0.3314000 H -2.3287000 0.8391000 1.3444000 H 0.2551000 -3.3355000 1.8633000 H -1.5287000 0.1308000 3.5683000 H -0.2659000 -1.9451000 3.8357000 H -5.6751000 0.6161000 0.4603000 H -4.5701000 1.2781000 -0.7796000 H -5.9808000 0.3343000 -1.2636000 C 0.9044000 1.3541000 -0.9756000 C 1.6677000 0.9306000 0.1218000 C 1.5897000 1.6356000 1.2703000 C 0.8099000 2.7794000 1.3744000 C 0.0886000 3.1973000 0.2664000 C 0.1184000 2.4722000 -0.8949000 C 2.5276000 -0.2646000 0.0318000 C 3.7903000 -0.0690000 -0.8063000 C 4.7980000 -1.1711000 -0.5182000 C 5.9238000 -0.9184000 0.4997000 O -0.6957000 4.3114000 0.3604000 N 3.5045000 -0.1122000 -2.2464000 O 4.7303000 -2.2394000 -1.0723000 H 3.1941000 -1.0488000 -2.4896000 H 2.7860000 0.5574000 -2.4928000 H 4.2432000 0.9005000 -0.5654000 H 1.9901000 -1.1214000 -0.3914000 H 2.7973000 -0.5711000 1.0530000 H 0.8907000 0.7617000 -1.8842000 H 2.1504000 1.3096000 2.1431000 H -0.4758000 2.7881000 -1.7511000 H 0.7502000 3.3487000 2.2956000 H -1.0847000 4.4957000 -0.5036000 H 6.6531000 -0.2273000 0.0598000 H 5.5475000 -0.4474000 1.4146000 H 6.4137000 -1.8640000 0.7319000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2623 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -7 |