G...G interstrandinterstrand from CG stepFrom 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, PDB ID 5DNB, Dickerson decamer (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005 Structure:
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C 10.7049970 9.6579973 11.8009967 N 11.0689969 11.0699969 11.9839966 C 10.2199971 12.1419966 11.9589966 N 10.8209970 13.3089963 12.1399966 C 12.1439966 12.9639964 12.2549966 C 13.3189963 13.7529961 12.4509965 O 13.3749963 14.9839958 12.5499965 N 14.4609959 13.0409963 12.5269965 C 14.5119959 11.6719967 12.4369965 N 15.7519956 11.1639969 12.5359965 N 13.4609962 10.8809970 12.2549966 C 12.3209965 11.5909968 12.1779966 H 11.6087247 9.0642815 11.9411017 H 10.3130781 9.4887283 10.7941210 H 9.9552752 9.3611644 12.5389945 H 15.3408647 13.5779012 12.6455145 H 9.1538724 12.0114576 11.8260867 H 15.8197976 10.1594152 12.5501065 H 16.5616854 11.7259467 12.8207994 C 18.8919947 9.6579973 9.7709973 N 18.5279948 11.0699969 9.5879973 C 19.3769946 12.1419966 9.6129973 N 18.7759947 13.3089963 9.4319974 C 17.4529951 12.9639964 9.3169974 C 16.2779954 13.7529961 9.1209974 O 16.2219955 14.9839958 9.0219975 N 15.1359958 13.0409963 9.0449975 C 15.0849958 11.6719967 9.1349974 N 13.8449961 11.1639969 9.0359975 N 16.1359955 10.8809970 9.3169974 C 17.2759952 11.5909968 9.3939974 H 14.2561290 13.5779002 8.9264415 H 13.0353973 11.7259537 8.7509445 H 13.7773141 10.1594092 9.0213535 H 17.9866610 9.0649795 9.6385253 H 19.2909706 9.4904943 10.7753660 H 19.6360815 9.3587324 9.0282525 H 20.4431063 12.0114766 9.7460263 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1138 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.5 |