F49-Y4amino 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 1RB19 Structure:
51
C 4.4671000 1.9772000 -1.8279000 C 4.8807000 0.6743000 -1.9750000 C 4.1065000 -0.3678000 -1.4971000 C 2.8966000 -0.0930000 -0.8995000 C 2.5198000 1.2486000 -0.7710000 C 3.2923000 2.2664000 -1.2344000 C 2.0023000 -1.1847000 -0.4296000 C 2.5870000 -2.0373000 0.7124000 C 1.4667000 -2.7610000 1.4079000 C 0.7652000 -2.1136000 2.6153000 N 3.5384000 -3.0107000 0.2137000 O 1.1132000 -3.8656000 1.0151000 H 4.0905000 -3.3831000 0.9824000 H 3.0034000 -3.7968000 -0.1533000 H 3.0906000 -1.3677000 1.4198000 H 1.7533000 -1.8733000 -1.2471000 H 1.0493000 -0.7535000 -0.1022000 H 4.4338000 -1.3971000 -1.5977000 H 1.5675000 1.4810000 -0.3021000 H 5.8294000 0.4595000 -2.4600000 H 2.9592000 3.2941000 -1.1172000 H 5.0970000 2.7776000 -2.2107000 H 1.4953000 -1.8840000 3.3996000 H 0.2948000 -1.1682000 2.3254000 H 0.0042000 -2.7933000 2.9998000 O 0.0633000 3.7106000 1.0213000 C -0.3841000 2.7081000 1.5163000 C 0.3878000 2.0174000 2.6539000 C -1.6997000 2.1119000 1.0364000 C -1.4749000 1.2344000 -0.1941000 C -2.5886000 0.3180000 -0.4980000 C -3.7942000 0.7987000 -1.0289000 C -4.8330000 -0.0512000 -1.2976000 C -4.7025000 -1.3871000 -1.0273000 C -3.5081000 -1.8904000 -0.5321000 C -2.4656000 -1.0077000 -0.2815000 O -5.7299000 -2.2455000 -1.2948000 N -2.6034000 3.2347000 0.7529000 H -2.9317000 3.6407000 1.6256000 H -2.0486000 3.9563000 0.2945000 H -2.1363000 1.4977000 1.8325000 H -1.2571000 1.9057000 -1.0353000 H -0.5614000 0.6482000 -0.0415000 H -3.8977000 1.8635000 -1.2085000 H -1.5322000 -1.4156000 0.1017000 H -5.7628000 0.3349000 -1.7123000 H -3.4088000 -2.9558000 -0.3550000 H -6.4766000 -1.7403000 -1.6398000 H 1.3436000 2.5205000 2.8026000 H -0.2001000 2.0583000 3.5788000 H 0.5544000 0.9591000 2.4306000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2629 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -3.1 |