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F30-L33

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 at MP2 level to CBS, CCSD(T) correction in 6-31G*()

Tags: Complex, JSCH-2005, amino acid pair, rubredoxin 1RB10


Structure:

49

C     0.0000000     0.0000000     0.0000000
C     0.0000000     0.0000000     1.3541000
C     1.2098000     0.0000000     2.0027000
C     2.4145000     0.0029000     1.3465000
C     2.3991000     0.0201000    -0.0185000
C     1.1766000     0.0253000    -0.6955000
C     3.6985000    -0.0345000     2.0965000
C     4.1340000    -1.4369000     2.5293000
C     4.2592000    -2.3666000     1.3249000
C     5.5586000    -2.3356000     0.5010000
N     5.3818000    -1.3464000     3.2788000
O     3.3793000    -3.1260000     0.9912000
H     5.6908000    -2.2636000     3.5884000
H     6.1251000    -0.9470000     2.7132000
H     3.3643000    -1.8625000     3.1796000
H     3.6448000     0.5676000     3.0107000
H     4.4986000     0.4082000     1.4873000
H     1.2177000     0.0032000     3.0918000
H     3.3270000     0.0374000    -0.5854000
H    -0.9259000    -0.0035000     1.9212000
H     1.1679000     0.0395000    -1.7819000
H    -0.9402000    -0.0021000    -0.5473000
H     5.3437000    -2.7460000    -0.4862000
H     5.9797000    -1.3296000     0.4015000
H     6.3183000    -2.9646000     0.9782000
N     3.6992000    -6.0902000     1.9550000
C     2.4672000    -6.5994000     2.4697000
C     1.4093000    -5.4952000     2.5014000
C     1.6471000    -4.4125000     3.5588000
C     1.4626000    -4.9715000     4.9554000
C     2.0018000    -7.7768000     1.6516000
C     1.2756000    -8.9332000     2.3608000
O     2.1835000    -7.8446000     0.4398000
C     0.7582000    -3.2336000     3.3554000
H     4.3673000    -6.8455000     1.8224000
H     3.5412000    -5.6884000     1.0338000
H     2.6349000    -6.9624000     3.4941000
H     1.3786000    -5.0411000     1.5037000
H     0.4162000    -5.9392000     2.6683000
H     2.6906000    -4.0936000     3.4481000
H     0.9137000    -2.7764000     2.3751000
H    -0.3023000    -3.5121000     3.4297000
H     0.9366000    -2.4633000     4.1153000
H     2.1394000    -5.8028000     5.1781000
H     1.6446000    -4.2038000     5.7165000
H     0.4359000    -5.3330000     5.1019000
H     0.5191000    -8.5633000     3.0619000
H     0.8175000    -9.5851000     1.6168000
H     1.9990000    -9.5110000     2.9500000


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Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2620
Energies:

method counterpoise corrected remark value
CCSD(T)/CBS no -5