ABV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.33Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C7 | doub | 1.29Å | 1.34Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.63Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.68Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.31Å | |
| C3 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.4° | 120.2° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C2 | C1 | H1 | 121.8° | 119.9° |
| C1 | C2 | H2 | 118.7° | 120.0° |
| C1 | C6 | S1 | 122.1° | 131.2° |
| C1 | C6 | C5 | 122.8° | 120.4° |
| C6 | C1 | H1 | 121.8° | 119.9° |
| C5 | N1 | C7 | 111.1° | 117.9° |
| N1 | C5 | C4 | 129.7° | 128.7° |
| N1 | C5 | C6 | 110.7° | 112.9° |
| N1 | C7 | S1 | 113.9° | 110.4° |
| N1 | C7 | N2 | 124.4° | 124.8° |
| C6 | S1 | C7 | 89.0° | 90.5° |
| S1 | C6 | C5 | 115.0° | 108.4° |
| S1 | C7 | N2 | 121.6° | 124.8° |
| C2 | C3 | C4 | 120.4° | 120.6° |
| C3 | C2 | H2 | 118.7° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C7 | N2 | HN2 | 109.5° | 120.0° |
| C7 | N2 | HN2A | 109.5° | 120.0° |
| C3 | C4 | C5 | 118.2° | 120.4° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | H4 | 120.9° | 119.8° |
| C4 | C5 | C6 | 119.5° | 118.4° |
| C5 | C4 | H4 | 120.9° | 119.8° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | S1 | 176.4° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C1 | C6 | C5 | N1 | 178.9° | 180.0° |
| C1 | C6 | S1 | C5 | 179.1° | 180.0° |
| C1 | C6 | S1 | C7 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 179.9° |
| N1 | C5 | C6 | S1 | 0.3° | 0.0° |
| C5 | N1 | C7 | S1 | 5.3° | 0.0° |
| C5 | N1 | C7 | N2 | 178.5° | 180.0° |
| N1 | C5 | C4 | C3 | 175.8° | 180.0° |
| N1 | C5 | C4 | C6 | 176.4° | 180.0° |
| N1 | C5 | C4 | H4 | 4.1° | 0.0° |
| N1 | C7 | S1 | C6 | 4.4° | 0.0° |
| N1 | C7 | S1 | N2 | 176.3° | 180.0° |
| C7 | N1 | C5 | C4 | 179.8° | 180.0° |
| C7 | N1 | C5 | C6 | 3.5° | 0.0° |
| N1 | C7 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C7 | N2 | HN2A | 120.0° | 180.0° |
| C6 | S1 | C7 | N2 | 179.3° | 180.0° |
| S1 | C6 | C5 | C4 | 177.3° | 180.0° |
| S1 | C6 | C1 | H1 | 3.6° | 0.2° |
| C7 | S1 | C6 | C5 | 2.3° | 0.0° |
| S1 | C7 | N2 | HN2 | 175.9° | 180.0° |
| S1 | C7 | N2 | HN2A | 55.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.8° |
| C2 | C3 | C4 | H4 | 178.0° | 180.0° |
| C7 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | H2 | 178.8° | 179.9° |
| C5 | C4 | C3 | H3 | 178.0° | 180.0° |
| C5 | C6 | C1 | H1 | 177.4° | 179.8° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.3° |
| H2 | C2 | C3 | H3 | 1.1° | 0.1° |
| H3 | C3 | C4 | H4 | 1.9° | 0.0° |
