Table 2.
The number of water molecule neighbors for selected caffeine atoms.
| atom | distance of first minimum in gxow(r) (Å) | number of neighbors out to first minimum |
|---|---|---|
| O2 | 3.29 | 1.88 |
| O6 | 3.25 | 1.71 |
| N9 | 3.39 | 1.83 |
| C8 | 4.56 | 8.11 |
| H8 | 3.13 | 2.11 |
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