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F49-V5

amino acid pair, 2 h-bond, CO...NH, CH...pi

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 1RB17


Structure:

46

C     0.0000000     0.0000000     0.0000000
C     0.0000000     0.0000000     1.3748000
C     1.1906000     0.0000000     2.0781000
C     2.3838000     0.0321000     1.3899000
C     2.3326000     0.0286000    -0.0089000
C     1.1576000     0.0180000    -0.6919000
C     3.6868000     0.0976000     2.1042000
C     4.0008000    -1.1393000     2.9671000
C     5.4787000    -1.1846000     3.2414000
C     6.4154000    -1.9481000     2.2875000
N     3.2887000    -1.1008000     4.2294000
O     5.9372000    -0.6158000     4.2230000
H     3.2981000    -2.0237000     4.6567000
H     3.8185000    -0.4980000     4.8584000
H     3.7094000    -2.0309000     2.4066000
H     3.7261000     0.9718000     2.7669000
H     4.4887000     0.2380000     1.3693000
H     1.1998000    -0.0164000     3.1630000
H     3.2741000     0.0415000    -0.5570000
H    -0.9435000    -0.0111000     1.9145000
H     1.1577000     0.0331000    -1.7794000
H    -0.9520000     0.0014000    -0.5275000
H     6.2876000    -1.5923000     1.2626000
H     7.4459000    -1.8098000     2.6177000
H     6.1520000    -3.0089000     2.2775000
O     4.3309000    -3.1059000     0.4950000
C     3.7929000    -3.1320000    -0.6046000
C     2.2780000    -3.3946000    -0.6774000
C     4.5573000    -2.9163000    -1.9010000
C     5.3070000    -4.1693000    -2.3615000
C     4.3470000    -5.2784000    -2.7294000
N     5.4560000    -1.7697000    -1.7639000
C     6.2917000    -4.6322000    -1.4046000
H     6.0604000    -1.9075000    -0.9591000
H     6.0515000    -1.6976000    -2.5846000
H     3.8200000    -2.6648000    -2.6744000
H     5.8155000    -3.8578000    -3.2884000
H     7.0256000    -3.8639000    -1.1379000
H     5.8358000    -4.9710000    -0.4683000
H     6.8654000    -5.4779000    -1.8027000
H     3.5700000    -4.9403000    -3.4246000
H     4.8726000    -6.1107000    -3.2103000
H     3.8481000    -5.6919000    -1.8452000
H     1.9258000    -3.7221000     0.3009000
H     1.7704000    -2.4641000    -0.9476000
H     2.0335000    -4.1390000    -1.4417000


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Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2627
Energies:

method counterpoise corrected remark value
MP2/CBS no -6.7