D0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.39Å | 1.39Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.74Å | |
| C4 | C3 | doub | 1.41Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | O1 | doub | 1.22Å | 1.30Å | |
| C7 | O2 | sing | 1.35Å | 1.24Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| S1 | H3 | sing | 1.41Å | 1.30Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 120.4° | 119.9° |
| N1 | C6 | C1 | 120.7° | 119.8° |
| C6 | N1 | H5 | 109.5° | 119.9° |
| C6 | N1 | H6 | 109.5° | 120.0° |
| C5 | C6 | C1 | 118.9° | 120.3° |
| C6 | C5 | C4 | 122.3° | 119.9° |
| C6 | C5 | H4 | 118.8° | 120.0° |
| C6 | C1 | C2 | 121.8° | 120.4° |
| C6 | C1 | H7 | 119.1° | 119.8° |
| C5 | C4 | S1 | 114.6° | 120.2° |
| C5 | C4 | C3 | 118.6° | 119.5° |
| C4 | C5 | H4 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C2 | C1 | H7 | 119.1° | 119.8° |
| S1 | C4 | C3 | 126.8° | 120.3° |
| C4 | S1 | H3 | 102.0° | 100.0° |
| C4 | C3 | C2 | 118.3° | 119.7° |
| C4 | C3 | C7 | 123.3° | 120.1° |
| C2 | C3 | C7 | 118.5° | 120.2° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C3 | C7 | O1 | 115.0° | 120.1° |
| C3 | C7 | O2 | 124.0° | 120.0° |
| O1 | C7 | O2 | 121.0° | 120.0° |
| C7 | O2 | H1 | 109.5° | 117.0° |
| H5 | N1 | H6 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | C1 | 177.3° | 179.7° |
| N1 | C6 | C5 | C4 | 178.3° | 180.0° |
| N1 | C6 | C1 | C2 | 179.5° | 180.0° |
| N1 | C6 | C5 | H4 | 1.7° | 0.0° |
| C6 | N1 | H5 | H6 | 120.0° | 180.0° |
| N1 | C6 | C1 | H7 | 0.5° | 0.2° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.2° | 0.3° |
| C6 | C5 | C4 | S1 | 176.6° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.1° |
| C5 | C6 | N1 | H5 | 180.0° | 0.0° |
| C5 | C6 | N1 | H6 | 60.0° | 180.0° |
| C5 | C6 | C1 | H7 | 177.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.3° |
| C6 | C1 | C2 | H7 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | C5 | H4 | 179.0° | 179.7° |
| C1 | C6 | N1 | H5 | 2.7° | 179.7° |
| C1 | C6 | N1 | H6 | 117.3° | 0.3° |
| C5 | C4 | S1 | C3 | 177.6° | 179.9° |
| C5 | C4 | C3 | C2 | 2.0° | 0.2° |
| C5 | C4 | C3 | C7 | 178.9° | 180.0° |
| C5 | C4 | S1 | H3 | 180.0° | 90.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| S1 | C4 | C3 | C2 | 175.5° | 179.8° |
| S1 | C4 | C3 | C7 | 3.6° | 0.1° |
| S1 | C4 | C5 | H4 | 3.3° | 0.0° |
| C4 | C3 | C2 | C7 | 179.1° | 179.8° |
| C4 | C3 | C7 | O1 | 168.3° | 0.2° |
| C4 | C3 | C7 | O2 | 10.7° | 179.7° |
| C4 | C3 | C2 | H2 | 179.1° | 179.8° |
| C3 | C4 | S1 | H3 | 2.4° | 90.1° |
| C3 | C4 | C5 | H4 | 178.9° | 179.9° |
| C2 | C3 | C7 | O1 | 12.7° | 180.0° |
| C2 | C3 | C7 | O2 | 168.4° | 0.1° |
| C3 | C2 | C1 | H7 | 178.7° | 179.8° |
| C3 | C7 | O1 | O2 | 179.0° | 179.9° |
| C3 | C7 | O2 | H1 | 178.9° | 180.0° |
| C7 | C3 | C2 | H2 | 0.0° | 0.0° |
| O1 | C7 | O2 | H1 | 0.0° | 0.1° |
| H2 | C2 | C1 | H7 | 1.3° | 0.2° |
