HHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | BR1 | sing | 1.89Å | 1.88Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | N2 | 125.2° | 121.7° |
| C3 | N1 | C2 | 118.2° | 120.9° |
| N1 | C3 | H2 | 117.4° | 119.2° |
| C3 | N2 | C4 | 117.2° | 120.9° |
| N2 | C3 | H2 | 117.4° | 119.2° |
| N1 | C2 | C1 | 120.1° | 119.1° |
| N1 | C2 | H3 | 120.0° | 120.5° |
| N2 | C4 | C1 | 122.0° | 119.1° |
| N2 | C4 | H1 | 119.0° | 120.5° |
| C2 | C1 | C4 | 117.1° | 118.4° |
| C2 | C1 | BR1 | 123.4° | 120.8° |
| C1 | C2 | H3 | 120.0° | 120.5° |
| C4 | C1 | BR1 | 119.3° | 120.8° |
| C1 | C4 | H1 | 119.0° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N2 | H2 | 180.0° | 179.9° |
| N1 | C3 | N2 | C4 | 0.8° | 0.0° |
| C3 | N1 | C2 | C1 | 1.7° | 0.6° |
| C3 | N1 | C2 | H3 | 178.3° | 179.9° |
| N2 | C3 | N1 | C2 | 0.3° | 0.4° |
| C3 | N2 | C4 | C1 | 4.2° | 0.0° |
| C3 | N2 | C4 | H1 | 175.8° | 179.8° |
| N1 | C2 | C1 | H3 | 180.0° | 179.5° |
| N1 | C2 | C1 | C4 | 4.8° | 0.5° |
| N1 | C2 | C1 | BR1 | 179.7° | 179.5° |
| C2 | N1 | C3 | H2 | 179.7° | 179.7° |
| N2 | C4 | C1 | C2 | 6.1° | 0.2° |
| N2 | C4 | C1 | H1 | 180.0° | 179.8° |
| N2 | C4 | C1 | BR1 | 178.8° | 179.8° |
| C4 | N2 | C3 | H2 | 179.1° | 180.0° |
| C2 | C1 | C4 | BR1 | 175.2° | 180.0° |
| C2 | C1 | C4 | H1 | 173.9° | 180.0° |
| C4 | C1 | C2 | H3 | 175.2° | 180.0° |
| BR1 | C1 | C4 | H1 | 1.3° | 0.0° |
| BR1 | C1 | C2 | H3 | 0.3° | 0.0° |
