NVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.44Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.01Å | |
| C4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.32Å | 1.33Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.09Å | |
| C7 | H72 | sing | 1.08Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 108.6° | 109.0° |
| C2 | N1 | C6 | 126.2° | 125.5° |
| N1 | C2 | N3 | 107.9° | 108.5° |
| N1 | C2 | H2 | 125.7° | 125.8° |
| C5 | N1 | C6 | 125.2° | 125.5° |
| N1 | C5 | C4 | 107.4° | 108.0° |
| N1 | C5 | H5 | 121.6° | 126.0° |
| N1 | C6 | C7 | 122.7° | 120.0° |
| N1 | C6 | H6 | 113.1° | 120.0° |
| N3 | C2 | H2 | 126.4° | 125.7° |
| C2 | N3 | C4 | 109.8° | 107.4° |
| C2 | N3 | HN3 | 124.5° | 126.2° |
| C4 | N3 | HN3 | 125.7° | 126.3° |
| N3 | C4 | C5 | 106.3° | 107.1° |
| N3 | C4 | H4 | 122.4° | 126.5° |
| C5 | C4 | H4 | 131.3° | 126.5° |
| C4 | C5 | H5 | 131.0° | 126.0° |
| C7 | C6 | H6 | 124.2° | 120.0° |
| C6 | C7 | H71 | 123.4° | 120.0° |
| C6 | C7 | H72 | 119.5° | 120.0° |
| H71 | C7 | H72 | 117.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | C6 | 179.8° | 179.8° |
| N1 | C2 | N3 | H2 | 178.1° | 180.0° |
| N1 | C2 | N3 | C4 | 0.6° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.0° | 180.0° |
| C2 | N1 | C5 | C4 | 0.6° | 0.4° |
| C2 | N1 | C5 | H5 | 179.5° | 180.0° |
| C2 | N1 | C6 | C7 | 168.5° | 180.0° |
| C2 | N1 | C6 | H6 | 11.4° | 0.0° |
| C5 | N1 | C2 | N3 | 0.7° | 0.3° |
| C5 | N1 | C2 | H2 | 177.4° | 179.8° |
| N1 | C5 | C4 | N3 | 0.2° | 0.4° |
| N1 | C5 | C4 | H5 | 178.8° | 179.6° |
| N1 | C5 | C4 | H4 | 179.4° | 179.8° |
| C5 | N1 | C6 | C7 | 11.2° | 0.3° |
| C5 | N1 | C6 | H6 | 168.9° | 179.7° |
| C6 | N1 | C2 | N3 | 179.5° | 180.0° |
| C6 | N1 | C2 | H2 | 2.4° | 0.0° |
| C6 | N1 | C5 | C4 | 179.7° | 179.8° |
| C6 | N1 | C5 | H5 | 0.7° | 0.2° |
| N1 | C6 | C7 | H6 | 179.9° | 180.0° |
| N1 | C6 | C7 | H71 | 2.6° | 180.0° |
| N1 | C6 | C7 | H72 | 178.1° | 0.3° |
| C2 | N3 | C4 | HN3 | 178.4° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| C2 | N3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | N3 | C4 | 177.5° | 180.0° |
| H2 | C2 | N3 | HN3 | 0.9° | 0.0° |
| N3 | C4 | C5 | H4 | 179.6° | 179.8° |
| N3 | C4 | C5 | H5 | 179.0° | 180.0° |
| HN3 | N3 | C4 | C5 | 178.7° | 179.8° |
| HN3 | N3 | C4 | H4 | 1.7° | 0.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.2° |
| C6 | C7 | H71 | H72 | 179.3° | 179.7° |
| H6 | C6 | C7 | H71 | 177.2° | 0.0° |
| H6 | C6 | C7 | H72 | 2.0° | 179.7° |
