Conformers of canonical 2'-deoxyribonucleotides, the model DNA monomers

The geometries and molecular properties (DFT energies, dipole moments, traceless quadrupole moments, APT charges, RESP charges) of conformers of the four canonical 2'-deoxyribonucleotide-5'-monophosphates (namely, 613 conformers of dCMP, 660 of dTMP, 726 of dAMP and 745 of dGMP), taken from the following studies:<br><br>* Nikolaienko, T. Yu.; Hovorun D. M. Quantum-mechanical conformational analysis of 2'-deoxycytidilic acid molecule – the DNA structural unit. Dopov. Nac. akad. nauk Ukr. 2010, 9, 173–184.<br><br>* Nikolaienko, T. Yu.; Bulavin, L. A.; Hovorun D. M. Quantum-mechanical conformational analysis of the 5'-thymidilic acid molecule. Ukr. Biokhim. Zh. 2010, 82(6), 76–86.<br><br>* Nikolaienko, T. Yu.; Bulavin, L. A.; Hovorun D. M. The 5'-deoxyadenylic acid molecule con formational capacity : Quantum-mechanical investigation using density functional theory (DFT). Ukr. Biokhim. Zh. 2011, 83(4), 16–28.<br><br>* Nikolaienko, T. Yu.; Bulavin, L. A.; Hovorun D. M. Conformational capacity of 5'-deoxyguanylic acid molecule investigated by quantum-mechanical methods. Biopolym. Cell. 2011, 27(4), 291-299.<br><br>The structures are optimized at B3LYP/6-31G(d,p) level of theory.<br><br>Please, cite the mentioned original research papers in case if any data from this dataset is used.<br>