| O(SO3H) | O1 | N1 | N2 | O2 |
A | −0.773 | −0.240 | −0.073 | −0.075 | −0.247 |
H1 | −0.775 | −0.243 (OH) | −0.195 (NH) | 0.028 | −0.309 |
H2 | −0.773 | −0.254 | 0.001 | −0.224 (NH) | −0.253 (OH) |
| O() | O1 | N1 | N2 | O2 |
Ax | −1.057 | −0.257 | −0.172 | −0.018 | −0.258 |
H1x | −1.056 | −0.257 (OH) | −0.205 (NH) | −0.049 | −0.355 |
H2x | −1.059 | −0.274 | 0.032 | −0.190 (NH) | −0.252 (OH) |