F49-C39amino 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 1RB14 Structure:
41
C 0.0000000 0.0000000 0.0000000 C 0.0000000 0.0000000 1.3742000 C 1.1916000 0.0000000 2.0779000 C 2.3836000 0.0325000 1.3892000 C 2.3328000 0.0276000 -0.0086000 C 1.1573000 0.0181000 -0.6913000 C 3.6862000 0.0978000 2.1045000 C 4.0005000 -1.1398000 2.9669000 C 5.4782000 -1.1848000 3.2415000 C 6.4141000 -1.9485000 2.2879000 N 3.2880000 -1.1009000 4.2290000 O 5.9369000 -0.6152000 4.2230000 H 3.2989000 -2.0212000 4.6620000 H 3.8155000 -0.4921000 4.8540000 H 3.7017000 -2.0349000 2.4079000 H 3.7274000 0.9686000 2.7710000 H 4.4907000 0.2418000 1.3723000 H 1.2002000 -0.0140000 3.1626000 H 3.2726000 0.0529000 -0.5583000 H -0.9386000 -0.0066000 1.9233000 H 1.1563000 0.0212000 -1.7778000 H -0.9445000 -0.0010000 -0.5377000 H 6.2698000 -3.0259000 2.4358000 H 6.1816000 -1.7366000 1.2388000 H 7.4504000 -1.6913000 2.5082000 C -3.5541000 -1.0427000 0.2733000 S -3.3199000 -2.1313000 -1.1726000 C -3.9458000 0.3639000 -0.1603000 C -5.2414000 0.3041000 -0.9310000 C -5.2984000 0.7437000 -2.4052000 N -4.1138000 1.1821000 1.0256000 O -6.2556000 -0.1043000 -0.3577000 H -4.8962000 0.8290000 1.5704000 H -3.2787000 1.1581000 1.6022000 H -4.6256000 -2.3754000 -1.3996000 H -3.1564000 0.7926000 -0.7875000 H -2.6006000 -1.0351000 0.8031000 H -4.3223000 -1.4567000 0.9298000 H -4.5705000 0.1749000 -2.9928000 H -6.3079000 0.5895000 -2.7866000 H -5.0245000 1.8028000 -2.4810000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2624 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -2.1 |