Table 2 Electron-topological, geometrical and energetic characteristics of the intermolecular specific contacts in the investigated conformers of the А·Т DNA bps and TSs of their conformational transformations obtained at the B3LYP/6-311++G(d,p) level of theory (ε = 4) (see Fig. 1).

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	AH···B H-bond/A···B vdW contact	ρ ^a	Δρ^b	100·ε^c	d_A∙∙∙B^d	d_H∙∙∙B^e	∠AH∙∙∙B^f	E_AH···B/°E_A···B^g	μ^h
А·Т(w_WC)_R,L¹¹	N6H∙∙∙O4	0.022	0.076	2.10	2.988	2.028	156.2	4.11	3.97
А·Т(w_WC)_R,L¹¹	N3H∙∙∙N6	0.010	0.030	31.69	3.337	2.484	141.1	1.75	3.97
TS_{А·Т(wWC)R,L↔А·Т(wН)R,L}	N3H∙∙∙N6	0.019	0.055	3.09	3.184	2.161	180.0	4.02	5.20
TS^cys_{А·Т(wWC)R,L↔А·Т(wН)L,R}	N6H∙∙∙O4	0.014	0.045	11.55	3.083	2.288	133.5	1.81	5.25
	N3H∙∙∙N6	0.026	0.076	3.24	2.976	2.019	153.3	5.52
	O2∙∙∙N7	0.001	0.005	83.95	4.093	—	—	0.17*
TS^trans_{А·Т(wWC)R,L↔А·Т(wН)L,R}	N6H′∙∙∙O4	0.011	0.037	18.97	3.134	2.397	128.3	1.29	3.32
TS^trans_{А·Т(wWC)R,L↔А·Т(wН)L,R}	N3H∙∙∙N6	0.029	0.081	2.33	2.953	1.978	156.4	5.88	3.32
А·Т(w_Н)_R,L¹¹	N6H′∙∙∙O4	0.021	0.075	2.64	2.983	2.033	154.4	4.01	8.29
А·Т(w_Н)_R,L¹¹	N3H∙∙∙N6	0.009	0.028	34.33	3.370	2.527	140.1	1.55	8.29
А·Т(w_rWC)_R,L¹¹	N6H∙∙∙O2	0.020	0.072	1.98	3.000	2.049	154.6	3.85	3.71
А·Т(w_rWC)_R,L¹¹	N3H∙∙∙N6	0.010	0.030	26.08	3.332	2.484	140.6	1.81	3.71
TS_{А·Т(wrWC)R,L↔А·Т(wrН)R,L}	N3H∙∙∙N6	0.019	0.056	3.16	3.157	2.156	165.7	3.94	5.43
TS^cys_{А·Т(wrWC)R,L↔А·Т(wrН)L,R}	N6H∙∙∙O2	0.011	0.036	19.20	3.143	2.406	128.4	1.05	4.88
	N3H∙∙∙N6	0.027	0.076	2.09	2.979	2.017	154.4	5.54
	O4∙∙∙N7	0.001	0.005	235.50	4.052	—	—	0.19*
TS^trans_{А·Т(wrWC)R,L↔А·Т(wrН)L,R}	N6H′∙∙∙O2	0.011	0.036	17.71	3.137	2.393	129.0	1.21	5.20
TS^trans_{А·Т(wrWC)R,L↔А·Т(wrН)L,R}	N3H∙∙∙N6	0.028	0.079	2.26	2.962	1.995	155.0	5.74	5.20
А·Т(w_rН)_R,L¹¹	N6H′∙∙∙O2	0.020	0.069	2.88	2.998	2.072	150.5	3.71	8.26
А·Т(w_rН)_R,L¹¹	N3H∙∙∙N6	0.010	0.032	21.42	3.308	2.455	141.1	1.55	8.26

^aThe electron density at the (3, −1) BCP of the specific contact, a.u. ^bThe Laplacian of the electron density at the (3, −1) BCP of the specific contact, a.u. ^cThe ellipticity at the (3, −1) BCP of the specific contact. ^dThe distance between the A and B atoms of the specific contact, Å. ^eThe distance between the H and B atoms of the AH···B H-bond, Å. ^fThe H-bond angle, degree. ^gEnergy of the AH···B H-bond or attractive A···B van der Waals (vdW) contact, calculated by Iogansen’s or Espinose-Molins-Lecomte (marked with an asterisk) formulas, kcal∙mol⁻¹. The dipole moment of the complex, D.

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Table 2 Electron-topological, geometrical and energetic characteristics of the intermolecular specific contacts in the investigated conformers of the А·Т DNA bps and TSs of their conformational transformations obtained at the B3LYP/6-311++G(d,p) level of theory (ε = 4) (see Fig. 1).

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