BVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.43Å | 1.40Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C6 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C4 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | C1 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O7 | HO7 | 109.5° | 106.8° |
| O7 | C6 | C4 | 110.6° | 109.5° |
| O7 | C6 | H61 | 108.8° | 109.4° |
| O7 | C6 | H62 | 109.1° | 109.4° |
| C4 | C6 | H61 | 108.8° | 109.5° |
| C4 | C6 | H62 | 109.1° | 109.5° |
| C6 | C4 | N5 | 123.8° | 125.6° |
| C6 | C4 | N3 | 127.1° | 125.7° |
| H61 | C6 | H62 | 110.4° | 109.5° |
| N5 | C4 | N3 | 109.1° | 108.7° |
| C4 | N5 | C1 | 107.8° | 109.2° |
| C4 | N3 | C2 | 107.4° | 107.2° |
| C4 | N3 | HN3 | 126.3° | 126.3° |
| N5 | C1 | C2 | 107.0° | 108.1° |
| N5 | C1 | H1 | 126.5° | 126.0° |
| C2 | N3 | HN3 | 126.3° | 126.5° |
| N3 | C2 | C1 | 108.7° | 106.8° |
| N3 | C2 | H2 | 125.7° | 126.5° |
| C1 | C2 | H2 | 125.7° | 126.7° |
| C2 | C1 | H1 | 126.5° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C4 | H61 | 119.5° | 120.0° |
| O7 | C6 | C4 | H62 | 120.0° | 119.9° |
| O7 | C6 | H61 | H62 | 119.7° | 119.9° |
| O7 | C6 | C4 | N5 | 144.8° | 179.7° |
| O7 | C6 | C4 | N3 | 32.6° | 0.0° |
| HO7 | O7 | C6 | C4 | 28.2° | 180.0° |
| HO7 | O7 | C6 | H61 | 91.3° | 60.0° |
| HO7 | O7 | C6 | H62 | 148.2° | 60.0° |
| C4 | C6 | H61 | H62 | 119.7° | 120.1° |
| C6 | C4 | N5 | N3 | 177.8° | 179.8° |
| C6 | C4 | N5 | C1 | 179.8° | 179.9° |
| C6 | C4 | N3 | C2 | 179.9° | 180.0° |
| C6 | C4 | N3 | HN3 | 0.1° | 0.0° |
| H61 | C6 | C4 | N5 | 25.2° | 59.7° |
| H61 | C6 | C4 | N3 | 152.1° | 120.0° |
| H62 | C6 | C4 | N5 | 95.2° | 60.4° |
| H62 | C6 | C4 | N3 | 87.4° | 119.9° |
| N5 | C4 | N3 | C2 | 2.2° | 0.2° |
| N5 | C4 | N3 | HN3 | 177.8° | 179.8° |
| C4 | N5 | C1 | C2 | 1.6° | 0.3° |
| C4 | N5 | C1 | H1 | 178.4° | 179.8° |
| N3 | C4 | N5 | C1 | 2.4° | 0.3° |
| C4 | N3 | C2 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 1.2° | 0.0° |
| C4 | N3 | C2 | H2 | 178.9° | 180.0° |
| N5 | C1 | C2 | N3 | 0.3° | 0.2° |
| N5 | C1 | C2 | H1 | 180.0° | 179.8° |
| N5 | C1 | C2 | H2 | 179.7° | 179.8° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1 | 179.7° | 180.0° |
| HN3 | N3 | C2 | C1 | 178.8° | 180.0° |
| HN3 | N3 | C2 | H2 | 1.2° | 0.0° |
| H2 | C2 | C1 | H1 | 0.3° | 0.1° |
