Table 3.

Average Distances and Standard Deviations Involving G8, A9, A10, and A38 Obtained from QM/MM Molecular Dynamics Simulations at Different Stages along the Reaction Path: Proton-Transfer Transition State (TS_PT1), Phosphorane Intermediate (INT₂), and Exocyclic Cleavage Transition State (TS_Cl)^a

		G8		A9	A10	A38
path		O2′-N1	O2P-N 2	O1P-N6	O1P-N6	O5′-N1	O1P-N6
In-line monoanionic mechanism
	react	3.98 ± 0.29	3.68 ± 0.35	3.21 ± 0.23	4.55 ± 0.29	6.61 ± 0.30	7.87 ± 0.46
O1P	TSPT1	4.14 ± 0.32	3.94 ± 0.63	3.89 ± 0.24	5.41 ± 0.68	7.55 ± 0.44	8.58 ± 0.75
	INT2	3.10 ± 0.22	3.31 ± 0.29	3.52 ± 0.16	4.56 ± 0.52	7.04 ± 0.27	7.66 ± 0.38
	TSCl	2.70 ± 0.12	3.86 ± 0.32	3.28 ± 0.22	5.02 ± 0.41	7.42 ± 0.27	8.85 ± 0.41
	react	2.48 ± 0.08	3.38 ± 0.23	3.13 ± 0.17	5.37 ± 0.35	5.09 ± 0.29	5.56 ± 0.42
O2P	TSPT1	2.59 ± 0.12	3.02 ± 0.13	3.12 ± 0.15	4.91 ± 0.32	4.43 ± 0.34	4.07 ± 0.57
	INT2	2.70 ± 0.12	3.20 ± 0.21	3.10 ± 0.14	5.27 ± 0.36	5.00 ± 0.31	5.54 ± 0.48
	TSCl	2.64 ± 0.11	3.56 ± 0.27	3.17 ± 0.19	5.39 ± 0.32	6.54 ± 0.23	7.19 ± 0.33
A38(+) mediated monoanionic mechanism
	react	3.76 ± 0.24	3.30 ± 0.24	3.47 ± 0.40	4.90 ± 0.29	2.94 ± 0.11	2.99 ± 0.21
O1P	TSPT1	4.65 ± 0.34	5.99 ± 0.53	4.91 ± 0.42	6.48 ± 0.54	2.95 ± 0.14	3.93 ± 0.40
	INT2	3.01 ± 0.18	3.35 ± 0.24	4.30 ± 0.28	6.13 ± 0.25	2.88 ± 0.09	2.97 ± 0.14
	TSCl	2.79 ± 0.19	3.52 ± 0.28	3.57 ± 0.26	6.06 ± 0.42	2.61 ± 0.06	3.06 ± 0.22
	react	3.39 ± 0.83	4.36 ± 0.51	5.27 ± 0.56	5.01 ± 0.35	3.17 ± 0.43	3.13 ± 0.28
O2P	TSPT1	2.59 ± 0.11	3.98 ± 0.25	5.66 ± 0.43	5.18 ± 0.38	4.11 ± 0.22	2.98 ± 0.30
	INT2	3.02 ± 0.17	3.22 ± 0.20	3.80 ± 0.24	4.36 ± 0.29	3.19 ± 0.22	2.98 ± 0.15
	TSCl	3.85 ± 0.49	4.02 ± 0.40	4.33 ± 0.31	4.55 ± 0.31	2.64 ± 0.06	2.87 ± 0.09

^aUnit for distance is Å.