BVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.79Å | 1.68Å | Aromatic |
| C1 | C5 | doub | 1.36Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| S2 | C3 | sing | 1.79Å | 1.66Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.47Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N7 | HN71 | sing | 1.01Å | 1.00Å | |
| N7 | HN72 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | C5 | 113.7° | 101.9° |
| S2 | C1 | H1 | 123.2° | 129.0° |
| C1 | S2 | C3 | 89.1° | 98.1° |
| C5 | C1 | H1 | 123.2° | 129.1° |
| C1 | C5 | C4 | 111.3° | 119.0° |
| C1 | C5 | H5 | 124.4° | 120.4° |
| S2 | C3 | C4 | 113.6° | 101.9° |
| S2 | C3 | H3 | 123.2° | 129.0° |
| C4 | C3 | H3 | 123.2° | 129.0° |
| C3 | C4 | C5 | 112.4° | 119.0° |
| C3 | C4 | C6 | 122.0° | 120.5° |
| C5 | C4 | C6 | 125.6° | 120.5° |
| C4 | C5 | H5 | 124.4° | 120.5° |
| C4 | C6 | N7 | 109.9° | 109.5° |
| C4 | C6 | H61 | 109.2° | 109.4° |
| C4 | C6 | H62 | 109.3° | 109.5° |
| N7 | C6 | H61 | 109.2° | 109.5° |
| N7 | C6 | H62 | 109.3° | 109.6° |
| C6 | N7 | HN71 | 109.5° | 106.6° |
| C6 | N7 | HN72 | 109.5° | 106.7° |
| H61 | C6 | H62 | 109.8° | 109.4° |
| HN71 | N7 | HN72 | 109.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | S2 | C3 | C4 | 0.0° | 0.0° |
| C1 | S2 | C3 | H3 | 180.0° | 180.0° |
| S2 | C1 | C5 | C4 | 0.1° | 0.5° |
| S2 | C1 | C5 | H5 | 179.9° | 180.0° |
| C5 | C1 | S2 | C3 | 0.0° | 0.2° |
| C1 | C5 | C4 | C3 | 0.1° | 0.6° |
| C1 | C5 | C4 | H5 | 180.0° | 179.5° |
| C1 | C5 | C4 | C6 | 178.2° | 179.7° |
| H1 | C1 | S2 | C3 | 180.0° | 179.9° |
| H1 | C1 | C5 | C4 | 180.0° | 179.7° |
| H1 | C1 | C5 | H5 | 0.0° | 0.2° |
| S2 | C3 | C4 | H3 | 180.0° | 180.0° |
| S2 | C3 | C4 | C5 | 0.0° | 0.3° |
| S2 | C3 | C4 | C6 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 178.1° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C3 | C4 | C6 | N7 | 29.1° | 90.0° |
| C3 | C4 | C6 | H61 | 148.9° | 30.0° |
| C3 | C4 | C6 | H62 | 91.0° | 149.9° |
| H3 | C3 | C4 | C5 | 179.9° | 179.7° |
| H3 | C3 | C4 | C6 | 1.7° | 0.0° |
| C5 | C4 | C6 | N7 | 153.0° | 90.3° |
| C5 | C4 | C6 | H61 | 33.2° | 149.7° |
| C5 | C4 | C6 | H62 | 87.0° | 29.8° |
| C6 | C4 | C5 | H5 | 1.8° | 0.2° |
| C4 | C6 | N7 | H61 | 119.8° | 120.0° |
| C4 | C6 | N7 | H62 | 120.0° | 120.1° |
| C4 | C6 | H61 | H62 | 119.9° | 119.9° |
| C4 | C6 | N7 | HN71 | 48.0° | 66.3° |
| C4 | C6 | N7 | HN72 | 167.9° | 180.0° |
| N7 | C6 | H61 | H62 | 119.9° | 120.1° |
| C6 | N7 | HN71 | HN72 | 120.0° | 113.7° |
| H61 | C6 | N7 | HN71 | 71.8° | 173.7° |
| H61 | C6 | N7 | HN72 | 48.2° | 60.0° |
| H62 | C6 | N7 | HN71 | 168.0° | 53.8° |
| H62 | C6 | N7 | HN72 | 72.0° | 60.0° |
