G...A HBH-bonded structure 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 -3.4958570 -1.4150050 -3.9137580 N -3.0510000 -1.0010000 -3.1090000 C -3.5590000 -0.8800000 -1.8360000 H -4.5790060 -1.1582720 -1.6128580 N -2.7220000 -0.3740000 -0.9680000 C -1.5590000 -0.1810000 -1.7250000 C -0.2720000 0.3480000 -1.4650000 N 0.1070000 0.8840000 -0.3230000 H 1.0433330 1.2579620 -0.3065570 H -0.5751070 1.2407790 0.3499520 N 0.6670000 0.3750000 -2.4130000 C 0.3480000 -0.0810000 -3.6160000 H 1.1321870 -0.0417550 -4.3673920 N -0.8160000 -0.5790000 -4.0190000 C -1.7380000 -0.6050000 -3.0150000 save structure as file.. Reference: I. Dabkowska, H. V. Gonzalez, P. Jurecka, P. Hobza; J Phys Chem A 2005, 109, 1131–1139 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -11.3 |