WOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.40Å | 1.46Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N | HN3 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| N | HN1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C6 | 119.3° | 120.0° |
| N | C1 | C2 | 119.2° | 120.0° |
| C1 | N | HN3 | 109.5° | 109.5° |
| C1 | N | HN2 | 109.5° | 109.5° |
| C1 | N | HN1 | 109.5° | 109.5° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C6 | C1 | C2 | 121.5° | 120.0° |
| C1 | C6 | H5 | 120.6° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| HN3 | N | HN2 | 109.5° | 109.5° |
| HN3 | N | HN1 | 109.4° | 109.5° |
| HN2 | N | HN1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C6 | C2 | 180.0° | 179.7° |
| N | C1 | C6 | C5 | 179.6° | 179.8° |
| N | C1 | C2 | C3 | 179.6° | 179.8° |
| N | C1 | C2 | H2 | 0.4° | 0.3° |
| N | C1 | C6 | H5 | 0.4° | 0.3° |
| C1 | N | HN3 | HN2 | 120.0° | 120.0° |
| C1 | N | HN3 | HN1 | 120.0° | 120.0° |
| C1 | N | HN2 | HN1 | 120.0° | 120.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H4 | 179.8° | 180.0° |
| C6 | C1 | N | HN3 | 180.0° | 90.3° |
| C6 | C1 | N | HN2 | 60.0° | 29.7° |
| C6 | C1 | N | HN1 | 60.0° | 149.7° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H5 | 179.7° | 180.0° |
| C2 | C1 | N | HN3 | 0.0° | 90.0° |
| C2 | C1 | N | HN2 | 120.0° | 150.0° |
| C2 | C1 | N | HN1 | 120.0° | 30.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H1 | 0.0° | 0.1° |
| H1 | C3 | C4 | H3 | 0.2° | 0.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| HN3 | N | HN2 | HN1 | 119.9° | 120.0° |
