D1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | doub | 1.22Å | 1.41Å | |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| C4 | C1 | doub | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.40Å | |
| C1 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.34Å | |
| C2 | S1 | sing | 1.76Å | 1.65Å | |
| C2 | N2 | sing | 1.37Å | 1.37Å | |
| C8 | C7 | doub | 1.37Å | 1.46Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.46Å | Aromatic |
| S1 | HS1 | sing | 1.41Å | 1.30Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C4 | 108.3° | 121.3° |
| O4 | C3 | N2 | 136.7° | 121.2° |
| C4 | C3 | N2 | 115.0° | 117.5° |
| C3 | C4 | C1 | 121.7° | 118.2° |
| C3 | C4 | C5 | 115.3° | 121.9° |
| C3 | N2 | C2 | 118.7° | 120.4° |
| C3 | N2 | HN2 | 120.7° | 119.8° |
| C1 | C4 | C5 | 123.0° | 119.9° |
| C4 | C1 | N1 | 119.9° | 119.2° |
| C4 | C1 | C8 | 115.8° | 119.2° |
| C4 | C5 | C6 | 119.9° | 119.5° |
| C4 | C5 | H5 | 120.1° | 120.2° |
| N1 | C1 | C8 | 124.3° | 121.7° |
| C1 | N1 | C2 | 114.2° | 121.6° |
| C1 | C8 | C7 | 124.8° | 119.7° |
| C1 | C8 | H8 | 117.6° | 120.1° |
| N1 | C2 | S1 | 108.3° | 118.5° |
| N1 | C2 | N2 | 130.5° | 123.1° |
| S1 | C2 | N2 | 121.2° | 118.5° |
| C2 | S1 | HS1 | 109.5° | 100.0° |
| C2 | N2 | HN2 | 120.6° | 119.8° |
| C8 | C7 | C6 | 117.7° | 120.9° |
| C7 | C8 | H8 | 117.6° | 120.2° |
| C8 | C7 | H7 | 121.1° | 119.5° |
| C7 | C6 | C5 | 118.6° | 120.8° |
| C6 | C7 | H7 | 121.1° | 119.6° |
| C7 | C6 | H6 | 120.7° | 119.7° |
| C5 | C6 | H6 | 120.7° | 119.6° |
| C6 | C5 | H5 | 120.0° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C4 | N2 | 180.0° | 179.7° |
| O4 | C3 | C4 | C1 | 179.6° | 180.0° |
| O4 | C3 | C4 | C5 | 1.1° | 0.1° |
| O4 | C3 | N2 | C2 | 179.8° | 179.8° |
| O4 | C3 | N2 | HN2 | 0.2° | 0.1° |
| C3 | C4 | C1 | C5 | 178.3° | 179.9° |
| C3 | C4 | C1 | N1 | 0.3° | 0.0° |
| C3 | C4 | C1 | C8 | 179.7° | 180.0° |
| C4 | C3 | N2 | C2 | 0.2° | 0.5° |
| C3 | C4 | C5 | C6 | 176.2° | 180.0° |
| C4 | C3 | N2 | HN2 | 179.8° | 179.6° |
| C3 | C4 | C5 | H5 | 3.8° | 0.1° |
| N2 | C3 | C4 | C1 | 0.4° | 0.3° |
| N2 | C3 | C4 | C5 | 178.8° | 179.8° |
| C3 | N2 | C2 | N1 | 1.8° | 0.6° |
| C3 | N2 | C2 | S1 | 178.5° | 179.7° |
| C3 | N2 | C2 | HN2 | 180.0° | 179.9° |
| C4 | C1 | N1 | C8 | 179.3° | 180.0° |
| C4 | C1 | N1 | C2 | 1.6° | 0.1° |
| C4 | C1 | C8 | C7 | 1.7° | 0.0° |
| C1 | C4 | C5 | C6 | 5.4° | 0.1° |
| C4 | C1 | C8 | H8 | 178.3° | 179.9° |
| C1 | C4 | C5 | H5 | 174.6° | 180.0° |
| C5 | C4 | C1 | N1 | 178.0° | 180.0° |
| C5 | C4 | C1 | C8 | 1.4° | 0.0° |
| C4 | C5 | C6 | C7 | 6.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 173.8° | 179.9° |
| C1 | N1 | C2 | S1 | 177.8° | 180.0° |
| C1 | N1 | C2 | N2 | 2.5° | 0.3° |
| N1 | C1 | C8 | C7 | 178.9° | 180.0° |
| N1 | C1 | C8 | H8 | 1.1° | 0.1° |
| C8 | C1 | N1 | C2 | 179.1° | 179.9° |
| C1 | C8 | C7 | H8 | 180.0° | 179.9° |
| C1 | C8 | C7 | C6 | 0.7° | 0.0° |
| C1 | C8 | C7 | H7 | 179.2° | 180.0° |
| N1 | C2 | S1 | N2 | 179.8° | 179.7° |
| N1 | C2 | S1 | HS1 | 138.3° | 0.0° |
| N1 | C2 | N2 | HN2 | 178.2° | 179.6° |
| S1 | C2 | N2 | HN2 | 1.5° | 0.1° |
| N2 | C2 | S1 | HS1 | 41.4° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 3.2° | 0.0° |
| C8 | C7 | C6 | H6 | 176.8° | 179.9° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.3° | 179.9° |
| C7 | C6 | C5 | H5 | 173.8° | 180.0° |
| C5 | C6 | C7 | H7 | 176.8° | 180.0° |
| H8 | C8 | C7 | H7 | 0.7° | 0.1° |
| H7 | C7 | C6 | H6 | 3.2° | 0.1° |
| H6 | C6 | C5 | H5 | 6.2° | 0.0° |
