Table 1.
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 |