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Partial atomic charges of selected atoms in guanine and Mg2+-guanine complexes derived from NBO analysis.
| Model | N1 | H1 | N3 | O6 | N7 | Guanine |
|---|---|---|---|---|---|---|
| Guanine | −0.663 | 0.472 | −0.603 | −0.687 | −0.510 | 0.000 |
| Mg2+-(H2O)5-guanine | −0.635 | 0.484 | −0.582 | −0.743 | −0.582 | 0.168 |
| (Difference) | (0.028) | (0.012) | (0.021) | (−0.056) | (−0.071) | (0.168) |
|
| ||||||
| Guanine(−) | −0.716 | – | −0.659 | −0.792 | −0.533 | −1.000 |
| Mg2+-(H2O)5-guanine(−) | −0.651 | – | −0.617 | −0.830 | −0.602 | −0.767 |
| (Difference) | (0.065) | – | (0.042) | (−0.038) | (−0.069) | (0.233) |
