G...G 9interstrand 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 0.0112670 4.2441280 0.3057270 N -0.1600000 4.2010000 1.2990000 C 0.1490000 5.1520000 2.2350000 H 0.8336150 5.9557770 2.0023890 N -0.3040000 4.9000000 3.4380000 C -1.1470000 3.7970000 3.2290000 C -2.0790000 3.1160000 4.0900000 O -2.3440000 3.3110000 5.2740000 N -2.7730000 2.0930000 3.4630000 H -3.4444620 1.6202680 4.0533010 C -2.5700000 1.7190000 2.1650000 N -3.2200000 0.6740000 1.7040000 H -3.7884800 0.1079360 2.3113460 H -3.0424470 0.3264300 0.7529310 N -1.7100000 2.3160000 1.3470000 C -1.0480000 3.3630000 1.9240000 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, 1131–1143 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -5.2 |