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. 2015 May 6;4:52. Originally published 2015 Feb 24. [Version 2] doi: 10.12688/f1000research.6148.2

Table 1. Hydrogen bond lengths and binding energies of CG Watson-Crick base pairs from B97-D/def2-TZVP (Å and kcal/mol).

N 4-H 4…O 6 N 3…H 1-N 1 O 2…H 2-N 2 X…H 4 a Binding
Energy
C 1.663 1.819 1.835 2.455 -31.19
5-mC 1.660 1.817 1.822 2.375 -31.70
5-hC 1.689 1.822 1.835 2.145 -28.63
5-fC 1.670 1.834 1.884 1.990 -28.07
5-caC 1.698 1.778 1.874 1.674 -34.62

a X refers to the atom of the substituent on position 5 closest to H 4.