HGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | I1 | sing | 2.10Å | 2.11Å | |
| 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) |
| N2 | C3 | N1 | 123.7° | 121.8° |
| C3 | N2 | C4 | 118.3° | 120.8° |
| N2 | C3 | H2 | 118.2° | 119.1° |
| C3 | N1 | C2 | 118.0° | 120.8° |
| N1 | C3 | H2 | 118.2° | 119.1° |
| N2 | C4 | C1 | 121.0° | 119.1° |
| N2 | C4 | H1 | 119.5° | 120.5° |
| N1 | C2 | C1 | 122.8° | 119.1° |
| N1 | C2 | H3 | 118.6° | 120.5° |
| C4 | C1 | C2 | 116.1° | 118.4° |
| C4 | C1 | I1 | 122.5° | 120.8° |
| C1 | C4 | H1 | 119.5° | 120.5° |
| C2 | C1 | I1 | 121.4° | 120.8° |
| C1 | C2 | H3 | 118.6° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | N1 | H2 | 180.0° | 180.0° |
| N2 | C3 | N1 | C2 | 5.3° | 0.2° |
| C3 | N2 | C4 | C1 | 0.2° | 0.0° |
| C3 | N2 | C4 | H1 | 179.8° | 179.7° |
| N1 | C3 | N2 | C4 | 4.4° | 0.0° |
| C3 | N1 | C2 | C1 | 1.7° | 0.5° |
| C3 | N1 | C2 | H3 | 178.3° | 180.0° |
| N2 | C4 | C1 | H1 | 180.0° | 179.7° |
| N2 | C4 | C1 | C2 | 3.3° | 0.2° |
| N2 | C4 | C1 | I1 | 179.0° | 179.8° |
| C4 | N2 | C3 | H2 | 175.6° | 180.0° |
| N1 | C2 | C1 | C4 | 2.4° | 0.5° |
| N1 | C2 | C1 | H3 | 180.0° | 179.5° |
| N1 | C2 | C1 | I1 | 179.8° | 179.5° |
| C2 | N1 | C3 | H2 | 174.7° | 179.7° |
| C4 | C1 | C2 | I1 | 177.8° | 180.0° |
| C4 | C1 | C2 | H3 | 177.6° | 180.0° |
| C2 | C1 | C4 | H1 | 176.7° | 179.9° |
| I1 | C1 | C4 | H1 | 1.1° | 0.1° |
| I1 | C1 | C2 | H3 | 0.2° | 0.0° |
