Table 3 Selected geometrical parameters, characterizing the non-planarity of the discovered conformers with wobble geometry of the four biologically important А·Т DNA bps and TSs of their conformational interconversions, obtained at the B3LYP/6-311++G(d,p) level of theory in the continuum with ε = 4.

From: Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms

Complex/Base

Dihedral angle, degree

C5C6N6H′

N1C6N6H

HN9N1H

А·Т(wWC)R,L

−13.8

14.9

−44.4

TSА·Т(wWC)R,L↔А·Т(wН)R,L

−22.8

22.1

−5.0

TScysА·Т(wWC)R,L↔А·Т(wН)L,R

123.8

60.4

−49.1

TStransА·Т(wWC)R,L↔А·Т(wН)L,R

57.3

120.3

−57.1

А·Т(wН)R,L

−16.8

12.9

25.0

А·Т(wrWC)R,L

−14.2

15.4

99.4

TSА·Т(wrWC)R,L↔А·Т(wrН)R,L

−23.4

20.8

−130.3

TScysА·Т(wrWC)R,L↔А·Т(wrН)L,R

124.0

60.3

63.9

TStransА·Т(wrWC)R,L↔А·Т(wrН)L,R

57.4

120.8

−75.6

А·Т(wrН)R,L

−18.2

14.0

−88.0

A

−7.2

6.6

—

Acys

±57.9

∓122.1

—

Atrans

±122.5

∓57.5

—

  1. Note: Signs of the dihedral angles are presented exclusively for one type of enantiomers.
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