HVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.39Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| N | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 118.7° | 121.6° |
| N1 | C6 | C5 | 122.8° | 120.9° |
| N1 | C6 | H6 | 118.6° | 119.5° |
| N1 | C2 | N | 118.0° | 119.7° |
| N1 | C2 | C3 | 120.2° | 120.6° |
| C6 | C5 | C4 | 119.3° | 119.3° |
| C6 | C5 | H5 | 120.4° | 120.3° |
| C5 | C6 | H6 | 118.6° | 119.6° |
| N | C2 | C3 | 121.8° | 119.7° |
| C2 | N | HN2 | 109.5° | 120.0° |
| C2 | N | HN1A | 109.5° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.1° |
| C2 | C3 | H3 | 120.0° | 120.5° |
| C5 | C4 | C3 | 119.0° | 118.5° |
| C5 | C4 | H4 | 120.5° | 120.8° |
| C4 | C5 | H5 | 120.3° | 120.4° |
| C4 | C3 | H3 | 120.0° | 120.4° |
| C3 | C4 | H4 | 120.5° | 120.7° |
| HN2 | N | HN1A | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | N | 179.1° | 180.0° |
| C6 | N1 | C2 | C3 | 1.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 0.9° | 0.0° |
| N1 | C2 | N | C3 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 0.5° | 0.0° |
| N1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | N1 | C6 | H6 | 179.1° | 180.0° |
| N1 | C2 | N | HN2 | 0.0° | 0.0° |
| N1 | C2 | N | HN1A | 120.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | H4 | 179.3° | 179.9° |
| N | C2 | C3 | C4 | 179.7° | 180.0° |
| N | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | N | HN2 | HN1A | 120.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C3 | C2 | N | HN2 | 179.8° | 180.0° |
| C3 | C2 | N | HN1A | 60.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
