Table 1.

Structural parameters along a reactive trajectory.

Parameters	Reactant	Int.I	TS	Int.II	Product
Relative Energy (kcal/mol)	0.00	1.57	24.05	−0.73	−34.40
d(C1′−N9) (Å)	1.52	2.35	2.50	2.65	3.39
d(C1′−OP) (Å)	3.20	2.75	2.78	2.39	1.47
d(C1′−O4′) (Å)	1.46	1.26	1.31	1.20	1.42
d(O4′−O5′) (Å)	3.14	3.06	2.96	3.32	3.20
d(O4′−OP) (Å)	3.89	3.15	3.28	3.05	2.25
charge OP (electron)	−0.89	−0.80	−0.84	−0.83	−0.61
charge C1′	−0.01	0.21	0.41	0.02	0.51
charge N9	0.09	−0.39	−0.44	−0.59	−0.36
charge O4′	−0.43	−0.21	−0.22	−0.20	−0.50
charge O5′	−0.67	−0.67	−0.67	−0.70	−0.65
charge N7	−0.36	−0.44	−0.50	−0.43	−0.36
ribose pseudorotational phase (°)	34	330	160	90	277
	(C3′-endo)	(C2′-exo)	(C2′-endo)	(O4′-endo)	(O4′-exo)
dihedral O4′-C1′-C2′-H1′ (°)	100	136	−177	−167	−159
dihedral O5′-C5′-C4′-O4′ (°)	77	75	73	102	90