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F30-F49

amino acid pair, 1 h-bond, CO...NH

From 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 1RB12


Structure:

50

C     0.0000000     0.0000000     0.0000000
C     0.0000000     0.0000000     1.3752000
C     1.1927000     0.0000000     2.0785000
C     2.3838000     0.0334000     1.3884000
C     2.3318000     0.0296000    -0.0104000
C     1.1564000     0.0190000    -0.6914000
C     3.6870000     0.0995000     2.1028000
C     4.0033000    -1.1379000     2.9646000
C     5.4808000    -1.1814000     3.2388000
C     6.4172000    -1.9430000     2.2831000
N     3.2917000    -1.0994000     4.2270000
O     5.9399000    -0.6118000     4.2207000
H     3.3082000    -2.0184000     4.6627000
H     3.8171000    -0.4868000     4.8497000
H     3.7051000    -2.0341000     2.4068000
H     3.7321000     0.9684000     2.7690000
H     4.4907000     0.2480000     1.3709000
H     1.2016000    -0.0162000     3.1632000
H     3.2717000     0.0572000    -0.5596000
H    -0.9427000    -0.0115000     1.9159000
H     1.1561000     0.0224000    -1.7784000
H    -0.9515000    -0.0024000    -0.5278000
H     6.2716000    -3.0209000     2.4260000
H     6.1856000    -1.7254000     1.2350000
H     7.4535000    -1.6872000     2.5051000
C     3.6772000     3.7515000     1.7711000
C     3.2005000     3.7070000     0.5044000
C     3.8393000     4.4518000    -0.4558000
C     4.9357000     5.2332000    -0.1944000
C     5.4164000     5.2550000     1.0837000
C     4.7817000     4.4988000     2.0726000
C     5.5696000     6.0496000    -1.2634000
C     4.8861000     7.3957000    -1.5149000
C     4.8412000     8.2339000    -0.2396000
C     6.0815000     9.0594000     0.1448000
N     5.5717000     8.0916000    -2.5994000
O     3.8704000     8.2753000     0.4806000
H     5.1435000     8.9935000    -2.7878000
H     6.5472000     8.2586000    -2.3702000
H     3.8455000     7.2181000    -1.8072000
H     5.5710000     5.5191000    -2.2225000
H     6.6241000     6.2342000    -1.0159000
H     3.4597000     4.4217000    -1.4771000
H     6.2921000     5.8470000     1.3393000
H     2.3354000     3.1046000     0.2474000
H     5.1652000     4.5205000     3.0891000
H     3.1815000     3.1915000     2.5602000
H     6.0023000     9.3144000     1.2019000
H     7.0215000     8.5271000    -0.0389000
H     6.1160000     9.9884000    -0.4352000


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Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2622
Energies:

method counterpoise corrected remark value
MP2/CBS no -3.3