SVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.29Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N | C | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C1 | 107.4° | 109.3° |
| N1 | N | C | 107.9° | 110.3° |
| N1 | C1 | C2 | 134.5° | 134.4° |
| N1 | C1 | N3 | 108.7° | 106.7° |
| N | C | N3 | 110.5° | 107.6° |
| N | C | H2 | 124.7° | 126.2° |
| C2 | C1 | N3 | 116.7° | 118.9° |
| C1 | C2 | N2 | 123.6° | 119.6° |
| C1 | C2 | H3 | 118.2° | 120.2° |
| C1 | N3 | C | 105.5° | 106.1° |
| C1 | N3 | C4 | 120.2° | 119.1° |
| C | N3 | C4 | 134.3° | 134.8° |
| N3 | C | H2 | 124.8° | 126.2° |
| C2 | N2 | C3 | 117.2° | 121.4° |
| N2 | C2 | H3 | 118.2° | 120.2° |
| N3 | C4 | C3 | 118.1° | 119.7° |
| N3 | C4 | H1 | 121.0° | 120.2° |
| N2 | C3 | C4 | 124.2° | 121.2° |
| N2 | C3 | H4 | 117.9° | 119.3° |
| C3 | C4 | H1 | 121.0° | 120.1° |
| C4 | C3 | H4 | 117.9° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C1 | C2 | 179.8° | 180.0° |
| N | N1 | C1 | N3 | 0.3° | 0.0° |
| N1 | N | C | N3 | 0.2° | 0.0° |
| N1 | N | C | H2 | 179.8° | 179.9° |
| C1 | N1 | N | C | 0.1° | 0.0° |
| N1 | C1 | C2 | N3 | 179.5° | 180.0° |
| N1 | C1 | N3 | C | 0.4° | 0.0° |
| N1 | C1 | C2 | N2 | 179.0° | 180.0° |
| N1 | C1 | N3 | C4 | 178.8° | 180.0° |
| N1 | C1 | C2 | H3 | 1.1° | 0.0° |
| N | C | N3 | C1 | 0.3° | 0.0° |
| N | C | N3 | H2 | 180.0° | 179.9° |
| N | C | N3 | C4 | 178.6° | 180.0° |
| C2 | C1 | N3 | C | 180.0° | 180.0° |
| C1 | C2 | N2 | H3 | 180.0° | 180.0° |
| C2 | C1 | N3 | C4 | 0.9° | 0.0° |
| C1 | C2 | N2 | C3 | 0.2° | 0.0° |
| C1 | N3 | C | C4 | 179.0° | 180.0° |
| N3 | C1 | C2 | N2 | 0.6° | 0.0° |
| C1 | N3 | C4 | C3 | 0.4° | 0.0° |
| C1 | N3 | C4 | H1 | 179.6° | 179.9° |
| C1 | N3 | C | H2 | 179.7° | 179.9° |
| N3 | C1 | C2 | H3 | 179.4° | 180.0° |
| C | N3 | C4 | C3 | 179.3° | 180.0° |
| C | N3 | C4 | H1 | 0.7° | 0.1° |
| C2 | N2 | C3 | C4 | 0.7° | 0.0° |
| C2 | N2 | C3 | H4 | 179.3° | 180.0° |
| N3 | C4 | C3 | N2 | 0.4° | 0.0° |
| N3 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | N3 | C | H2 | 1.4° | 0.1° |
| N3 | C4 | C3 | H4 | 179.6° | 180.0° |
| N2 | C3 | C4 | H4 | 180.0° | 180.0° |
| N2 | C3 | C4 | H1 | 179.6° | 179.9° |
| C3 | N2 | C2 | H3 | 179.8° | 180.0° |
| H1 | C4 | C3 | H4 | 0.4° | 0.1° |
