mA...mT WC(AT)H-bonded structure, Watson-Crick arrangement, from AT 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 1ENN (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005, H-bond, Watson-Crick Structure:
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C 12.1619966 21.5469940 -0.5249999 N 12.0019966 20.1249944 -0.3349999 C 12.9959964 19.1989946 -0.1290000 N 12.5899965 17.9429950 -0.1260000 C 11.2289969 18.0629949 -0.3469999 C 10.2259971 17.0909952 -0.4599999 N 10.4079971 15.7719956 -0.3739999 N 8.9619975 17.5199951 -0.6819998 C 8.7349976 18.8509947 -0.7899998 N 9.6049973 19.8469944 -0.7019998 C 10.8559970 19.3909946 -0.4999999 H 12.8450824 21.9515608 0.2257099 H 12.5490085 21.7744749 -1.5236356 H 11.1843859 22.0177918 -0.4120399 H 14.0220821 19.5129525 0.0161520 H 11.3436468 15.4109067 -0.2800629 H 9.6382753 15.1406078 -0.5991948 H 7.6909448 19.1156876 -0.9420537 C 3.0629991 16.2869954 -0.5529998 N 4.3679988 15.6949956 -0.7379998 C 5.4889985 16.5069954 -0.6549998 O 5.3979985 17.7169950 -0.4679999 N 6.6749981 15.8589956 -0.7949998 C 6.8699981 14.5069959 -0.9999997 O 8.0199978 14.0679961 -1.0789997 C 5.6559984 13.7139962 -1.1019997 C 5.7709984 12.2569966 -1.4029996 C 4.4739987 14.3319960 -0.9639997 H 7.5313379 16.4637704 -0.7443448 H 6.3741672 11.7424167 -0.6472968 H 4.7881707 11.7797217 -1.4448876 H 6.2751442 12.0930036 -2.3618343 H 3.5293140 13.8026561 -1.0289747 H 2.3790703 15.9479585 -1.3364316 H 2.6423583 16.0249025 0.4245489 H 3.1730521 17.3682771 -0.6086068 save structure as file.. Reference: I. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1136 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -16.4 |