F30-K46amino 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 1RB9 Structure:
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C 0.2130000 -1.7402000 -0.3474000 C 0.8371000 -1.5996000 -1.5411000 C 2.2006000 -1.4366000 -1.5451000 C 2.9571000 -1.4144000 -0.4015000 C 2.3166000 -1.5744000 0.7937000 C 0.9302000 -1.7465000 0.8162000 C 4.4276000 -1.1985000 -0.4580000 C 4.8445000 0.2712000 -0.5562000 C 4.2907000 1.0767000 0.6166000 C 5.0571000 1.0612000 1.9506000 N 6.2996000 0.3566000 -0.6366000 O 3.2734000 1.7262000 0.5401000 H 6.6093000 1.3222000 -0.7005000 H 6.7373000 -0.0511000 0.1845000 H 4.4114000 0.7049000 -1.4640000 H 4.8721000 -1.7045000 -1.3227000 H 4.9036000 -1.6378000 0.4295000 H 2.7106000 -1.3232000 -2.5016000 H 2.8750000 -1.5807000 1.7269000 H 0.2844000 -1.6174000 -2.4756000 H 0.4227000 -1.8863000 1.7665000 H -0.8608000 -1.9089000 -0.3001000 H 4.3725000 1.3814000 2.7364000 H 5.4688000 0.0760000 2.1957000 H 5.8968000 1.7644000 1.9148000 C -3.0783000 0.3585000 0.1182000 C -2.5872000 1.2508000 -1.0080000 C -1.6207000 2.3204000 -0.5484000 C -2.2330000 3.3380000 0.4128000 N -3.4971000 3.9138000 -0.2293000 C -4.0168000 -0.7130000 -0.4515000 C -4.2828000 -1.7496000 0.6039000 C -5.5473000 -1.6698000 1.4783000 N -5.2566000 -0.1513000 -1.0062000 O -3.4839000 -2.6508000 0.7544000 H -5.8215000 -0.8778000 -1.4352000 H -5.8187000 0.2858000 -0.2814000 H -3.4909000 -1.2300000 -1.2615000 H -2.2371000 -0.1370000 0.6132000 H -3.6088000 0.9360000 0.8889000 H -3.4382000 1.6970000 -1.5291000 H -2.0826000 0.6163000 -1.7488000 H -1.2546000 2.8675000 -1.4251000 H -0.7424000 1.8604000 -0.0755000 H -1.5411000 4.1712000 0.5672000 H -2.4244000 2.8875000 1.3992000 H -4.2353000 3.2157000 -0.1671000 H -3.8161000 4.6938000 0.3434000 H -6.4377000 -1.9186000 0.8917000 H -5.4455000 -2.3864000 2.2936000 H -5.6959000 -0.6639000 1.8866000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2619 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.1 |