G...C WC(2)H-bonded structure, Watson-Crick arrangement, planar, 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 4.0780890 0.2050200 6.5267380 N 3.3380000 -0.4520000 6.3380000 C 2.1440000 -0.6140000 7.0100000 H 1.9445960 -0.0744500 7.9251340 N 1.3390000 -1.4880000 6.4770000 C 2.0190000 -1.9110000 5.3320000 C 1.6500000 -2.8430000 4.3020000 O 0.6370000 -3.5330000 4.1980000 N 2.5960000 -2.9520000 3.3010000 H 2.3705000 -3.6388980 2.5623150 C 3.7610000 -2.2490000 3.2730000 N 4.5620000 -2.4690000 2.2580000 H 4.3528370 -3.1696290 1.5459440 H 5.4428290 -1.9835850 2.2550440 N 4.1450000 -1.3880000 4.2160000 C 3.2280000 -1.2560000 5.2240000 H 3.2823840 -6.1134940 -1.3105350 N 2.5530000 -6.0070000 -0.6210000 C 1.3990000 -6.7620000 -0.6490000 H 1.3017290 -7.4646550 -1.4662410 C 0.4550000 -6.5890000 0.3070000 H -0.4593850 -7.1648600 0.2947650 C 0.7210000 -5.6290000 1.3280000 N -0.1590000 -5.3940000 2.2700000 H -1.0266130 -5.9017830 2.3125200 H 0.0709100 -4.7127400 3.0149280 N 1.8460000 -4.9310000 1.3860000 C 2.7800000 -5.0940000 0.4140000 O 3.8210000 -4.4400000 0.4780000 save structure as file.. Reference: I. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1141 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -31.4 |