Table 5.

Summary of the relevant parameters for each conformer. ΔE have been calculated taking the absolute minima for each nucleoside as reference.

Nucleoside		Phase [°]	Carbocyclic ring conformation	γ [°]	χ [°]	ΔE in vacuo [kcal mol−1]
Thymine	Conformer a	349	C5′-exo,C6′-endo	162	161	0.409
	Conformer b	110	C6′-endo	153	175	0.884
	Conformer c	301	C6′-exo	89	141	0
	Conformer d	176	C5′-endo	77	166	0.469
Methylcytosine	Conformer a	350	C5′-exo,C6′-endo	162	167	0
	Conformer b	107	C6′-endo	154	174	0.604
	Conformer c	303	C6′-exo	90	163	0.393
	Conformer d	176	C5′-endo	77	167	0.608
Adenine	Conformer a	349	C5′-exo,C6′-endo	162	165	0.669
	Conformer b	114	C6′-endo	153	-173	0
	Conformer c	303	C6′-exo	89	144	0.136
	Conformer d	163	C5′-endo	78	175	0.021
Guanine	Conformer a	349	C5′-exo,C6′-endo	162	155	0.881
	Conformer b	114	C6′-endo	152	-177	0.382
	Conformer c	300	C6′-exo	88	139	0.056
	Conformer d	164	C5′-endo	78	171	0