E49-K6(1BQ9)amino acid pairFrom 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: crystal structure of the hyperthermophilic rubredo (hydrogens optimized by the DFT (B3lyp/6-31G**), aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at) Tags: Complex, JSCH-2005, amino acid pair Structure:
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N 12.5470000 9.0760000 -1.3750000 C 12.7230000 10.0230000 -2.4620000 C 12.0440000 11.3230000 -2.1990000 O 12.3950000 12.3590000 -2.8190000 C 12.3500000 9.4140000 -3.7960000 C 13.2580000 8.3040000 -4.2950000 C 14.6870000 8.8140000 -4.4560000 C 14.9090000 9.6260000 -5.7050000 N 14.5100000 8.9130000 -6.9340000 H 11.5722560 8.8000090 -1.2715890 H 13.7860120 10.2933880 -2.4806520 H 11.3164410 9.0410970 -3.7334540 H 12.3141920 10.2356610 -4.5259540 H 13.2603680 7.4838290 -3.5694980 H 12.8589560 7.8676840 -5.2182120 H 15.0112450 9.4120400 -3.6025480 H 15.3688290 7.9542430 -4.5011630 H 14.3508900 10.5689930 -5.6861380 H 15.9674850 9.8742640 -5.8257730 H 14.6954860 9.4528390 -7.7828760 H 15.0248150 7.9556380 -7.0431120 H 13.5247200 8.6260770 -6.9601460 H 12.8561580 9.4584110 -0.4849140 H 11.2431020 11.3560550 -1.4324300 N 14.0230000 4.1540000 -2.5960000 C 14.9510000 3.6160000 -3.5640000 C 16.1850000 3.1240000 -2.8480000 O 16.6850000 3.7690000 -1.9360000 C 15.2200000 4.5280000 -4.7090000 C 14.0690000 4.8120000 -5.6500000 C 14.4460000 5.6550000 -6.8560000 O 15.5800000 6.1080000 -6.9620000 O 13.5770000 5.8080000 -7.7630000 H 14.5342020 4.8008540 -1.9941800 H 14.4715590 2.7147550 -3.9857310 H 15.6222500 5.4740570 -4.3154260 H 16.0493890 4.1204480 -5.3049620 H 13.6452910 3.8727760 -6.0315200 H 13.2409470 5.2927550 -5.1138810 H 13.6928220 3.4134610 -1.9796190 H 16.6510370 2.1729660 -3.1884570 save structure as file.. Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-935 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -113.35 |