G...G 10interstrand 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 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 -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. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1144 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 0.8 |