1WD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S7 | C2 | sing | 1.76Å | 1.80Å | |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.52Å | |
| C5 | N4 | sing | 1.31Å | 1.30Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.30Å | |
| C8 | O10 | sing | 1.35Å | 1.27Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| S7 | H5 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S7 | C2 | C1 | 110.6° | 120.5° |
| S7 | C2 | C3 | 129.7° | 120.6° |
| C2 | S7 | H5 | 102.0° | 100.0° |
| C2 | C1 | C6 | 117.2° | 118.4° |
| C1 | C2 | C3 | 119.7° | 118.9° |
| C2 | C1 | H4 | 121.4° | 120.8° |
| C1 | C6 | C5 | 121.9° | 119.5° |
| C1 | C6 | H3 | 119.1° | 120.2° |
| C6 | C1 | H4 | 121.4° | 120.8° |
| C2 | C3 | N4 | 120.5° | 120.4° |
| C2 | C3 | C8 | 126.4° | 119.8° |
| C6 | C5 | N4 | 120.9° | 121.1° |
| C6 | C5 | H2 | 119.6° | 119.5° |
| C5 | C6 | H3 | 119.1° | 120.2° |
| N4 | C3 | C8 | 113.0° | 119.8° |
| C3 | N4 | C5 | 119.7° | 121.7° |
| C3 | C8 | O9 | 112.2° | 120.0° |
| C3 | C8 | O10 | 121.0° | 120.0° |
| N4 | C5 | H2 | 119.6° | 119.4° |
| O9 | C8 | O10 | 124.9° | 120.0° |
| C8 | O10 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S7 | C2 | C1 | C3 | 179.1° | 179.6° |
| S7 | C2 | C1 | C6 | 177.0° | 180.0° |
| S7 | C2 | C3 | N4 | 175.0° | 180.0° |
| S7 | C2 | C3 | C8 | 1.4° | 0.2° |
| S7 | C2 | C1 | H4 | 3.0° | 0.4° |
| C2 | C1 | C6 | H4 | 180.0° | 179.5° |
| C2 | C1 | C6 | C5 | 1.4° | 0.2° |
| C1 | C2 | C3 | N4 | 3.9° | 0.5° |
| C1 | C2 | C3 | C8 | 179.7° | 179.7° |
| C2 | C1 | C6 | H3 | 178.7° | 179.7° |
| C1 | C2 | S7 | H5 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.5° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | N4 | 2.6° | 0.1° |
| C1 | C6 | C5 | H2 | 177.4° | 180.0° |
| C2 | C3 | N4 | C8 | 176.9° | 179.8° |
| C2 | C3 | N4 | C5 | 5.0° | 0.2° |
| C2 | C3 | C8 | O9 | 23.1° | 0.2° |
| C2 | C3 | C8 | O10 | 172.1° | 179.7° |
| C3 | C2 | C1 | H4 | 178.0° | 180.0° |
| C3 | C2 | S7 | H5 | 1.1° | 90.5° |
| C6 | C5 | N4 | C3 | 4.4° | 0.1° |
| C6 | C5 | N4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H4 | 178.7° | 179.7° |
| N4 | C3 | C8 | O9 | 160.3° | 180.0° |
| N4 | C3 | C8 | O10 | 4.6° | 0.1° |
| C3 | N4 | C5 | H2 | 175.6° | 180.0° |
| C8 | C3 | N4 | C5 | 178.1° | 180.0° |
| C3 | C8 | O9 | O10 | 164.1° | 179.9° |
| C3 | C8 | O10 | H1 | 162.8° | 179.9° |
| N4 | C5 | C6 | H3 | 177.4° | 180.0° |
| O9 | C8 | O10 | H1 | 0.0° | 0.0° |
| H2 | C5 | C6 | H3 | 2.6° | 0.1° |
| H3 | C6 | C1 | H4 | 1.3° | 0.2° |
