|
| O(SO3H) | O1 | N1 | N2 | O2 |
| A | −0.767 | −0.237 | −0.079 | −0.079 | −0.242 |
| H1 | −0.764 | −0.240 (OH) | −0.179 (NH) | 0.050 | −0.315 |
| H2 | −0.765 | −0.246 | −0.025 | −0.212 (NH) | −0.235 (OH) |
|
| O( | O1 | N1 | N2 | O2 |
| Ax | −1.050 | −0.255 | −0.163 | −0.013 | −0.249 |
| H1x | −1.053 | −0.258 (OH) | −0.198 (NH) | −0.003 | −0.361 |
| H2x | −1.052 | −0.264 | 0.041 | −0.209 (NH) | −0.245 (OH) |
)