From: An ab initioand AIM investigation into the hydration of 2-thioxanthine
atoms and bonds | PA | DPE | complexes | 1.5DPE--PA |
---|---|---|---|---|
O(11) (N(1) side) | 198.2 | Â | I | 303.0 |
O(11) (N(7) side) | 197.0 | Â | II | 280.0 |
S(10) (N(1) side) | 205.8 | Â | III | 287.2 |
S(10) (N(3) side) | 205.6 | Â | IV | 335.7 |
N(9) | 203.9 | Â | V | 295.4 |
N(1)--H | Â | 334.1 | VI | 285.5 |
N(3)--H | Â | 327.4 | VII | 539.6 |
N(7)--H | Â | 318.0 | Â | Â |
C(8)--H | Â | 359.7 | Â | Â |