C...G WCH-bonded structure, Watson-Crick arrangement, from hairpinFrom 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: NMR, hairpin, PDB ID 1PQT (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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H 3.1762460 2.3738070 2.9634160 N 2.3770000 1.8470000 3.2830000 C 1.6370000 2.2160000 4.3790000 H 1.9902970 3.0843050 4.9210710 C 0.5610000 1.4930000 4.7730000 H -0.0085000 1.7736330 5.6470440 C 0.1830000 0.3990000 3.9430000 N -0.8510000 -0.3400000 4.2540000 H -1.1799330 -1.0651510 3.5908230 H -1.4362750 -0.1022370 5.0377650 N 0.8500000 0.0580000 2.8540000 C 1.9550000 0.7640000 2.4990000 O 2.5580000 0.4150000 1.4830000 H -1.2611710 -4.7286740 -2.6257100 N -1.6090000 -4.2940000 -1.7860000 C -2.7550000 -4.5990000 -1.0690000 H -3.5136190 -5.2427470 -1.4922410 N -2.8650000 -3.9860000 0.0730000 C -1.6740000 -3.2820000 0.1910000 C -1.1780000 -2.4570000 1.2560000 O -1.7150000 -2.1460000 2.3170000 N 0.0980000 -1.9830000 1.0200000 H 0.4562670 -1.3045040 1.7132710 C 0.8280000 -2.2730000 -0.0890000 N 2.0180000 -1.7250000 -0.1770000 H 2.3044660 -0.9690820 0.4476800 H 2.5064670 -1.8555350 -1.0472790 N 0.3920000 -3.0250000 -1.1030000 C -0.8790000 -3.5010000 -0.9150000 save structure as file.. Reference: I. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1140 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -30.7 |