Minimum number | Hydrophilic center | PM | AMBER | MP2/6-31G |
9-methyladenine | ||||
1 | N7 | 1.94 2.83 | 1.82 2.79 | 1.92 2.84 |
| N6-H62 | 1.80 2.73 | 1.88 2.86 | 1.94 2.92 |
2 | N6-H61 | 1.98 2.83 | 1.97 2.89 | 1.97 2.86 |
| N1 | 1.88 2.77 | 1.83 2.79 | 2.01 2.90 |
3 | N3 | 1.91 2.87 | 1.84 2.81 | 1.99 2.93 |
1-methyltimine | ||||
1 | O4 | 1.88 2.83 | 1.70 2.08 | 1.97 2 .91 |
2 | O4 | 1.96 2.79 | 1.76 2.69 | 1.94 2.80 |
| N3-H3 | 1.86 2.75 | 2.11 3.06 | 1.93 2.83 |
3 | O2 | 1.94 2.76 | 1.76 2.69 | 1.96 2.82 |
| N3-H3 | 1.88 2.76 | 2.12 3.08 | 1.95 2.85 |
4 | O2 | 1.87 2.83 | 1.69 2.67 | 1.95 2.90 |
9-methylguanine | ||||
1 | N7 | 1.91 2.80 | 2.01 2.94 | 2.16 3.04 |
| O6 | 1.91 2.77 | 1.88 2.78 | 2.16 3.05 |
2 | N1-H1 | 1.84 2.76 | 2.00 2.69 | 1.89 2.81 |
| O6 | 1.92 2.74 | 1.79 2.72 | 1.90 2.79 |
3 | N1-H1 | 1.91 2.76 | 2.03 2.96 | 2.43 3.25 |
| N2-H21 | 1.88 2.76 | 2.07 2.97 | 1.94 2.92 |
4 | N2-H22 | 1.86 2.78 | 1.96 2.88 | 1.94 2.83 |
| N3 | 1.98 2.80 | 1.85 2.80 | 1.98 2.83 |
1-methylcitosine | ||||
1 | N4-H42 | 1.78 2.78 | 1.88 2.89 | 2.00 2.99 |
2 | N4-H41 | 1.91 2.81 | 1.98 2.90 | 1.96 2.88 |
| N3 | 1.93 2.79 | 1.86 2.79 | 1.96 2.83 |
3 | N3 | 1.99 2.82 | 1.84 2.82 | 2.13 3.03 |
| O2 | 1.96 2.68 | 2.55 3.00 | 2.31 3.02 |
4 | O2 | 1.8 2.82 | 1.67 2.66 | 1.92 2.85 |