mG...mC WC*H-bonded structure, Watson-Crick arrangement, from GC 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, H-bond, Watson-Crick Structure:
35
N 10.3469971 14.4959959 8.8169975 C 11.5789968 13.8469961 8.7069976 O 11.6019967 12.6419965 8.4119976 N 12.6939964 14.5549959 8.8809975 C 12.6739964 15.9259955 9.1859974 N 13.8309961 16.5099954 9.3349974 C 11.4219968 16.5639954 9.2669974 C 10.3209971 15.8539956 9.0929975 H 9.3699974 16.4009954 9.1789974 H 11.3019968 17.6379951 9.4699973 H 14.6739959 15.9769955 9.2609974 H 13.8749961 17.4909951 9.5239973 C 9.1059774 13.7460371 8.6280336 H 9.4001314 12.7260934 8.3864956 H 8.5051816 13.7537151 9.5428113 H 8.5206636 14.1698120 7.8064238 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. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1137 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -35.8 |