Table 2.
Partial atomic charges (e) computed for the three ligands in complex_O, complex_N and complex_NO, respectively. Charges were calculated via the RESP fitting procedure as implemented in the PyRED server using Gaussian09 software.
| Complex_O |
Complex_N |
Complex_NO |
|||
|---|---|---|---|---|---|
| Ligand atom | Charge | Ligand atom | Charge | Ligand atom | Charge |
| N1 | −1.7264 | N1 | −1.7369 | N1 | −1.6903 |
| H1 | 0.6300 | H1 | 0.5896 | H1 | 0.5976 |
| S1 | 1.2394 | S1 | 1.4216 | S1 | 1.3758 |
| O1 | −0.4723 | O1 | −0.5319 | O1 | −0.4851 |
| O2 | −0.5586 | O2 | −0.5903 | O2 | −0.6095 |
| O3 | −0.3736 | N2 | −0.7886 | O3 | −0.4657 |
| C1 | 0.0398 | H2 | 0.4052 | C1 | 0.3176 |
| H11 | 0.1055 | C1 | 0.2330 | H11 | 0.0483 |
| H12 | 0.0678 | H11 | 0.0232 | H12 | −0.0588 |
| H13 | 0.0484 | H12 | −0.0722 | H13 | −0.0300 |
| H13 | 0.0473 | ||||