Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.41Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | HC21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | HC31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | HC41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | HC61 | sing | 1.08Å | 1.10Å | |
| C | N1 | sing | 1.33Å | 1.33Å | |
| C | N2 | doub | 1.33Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 119.7° |
| C2 | C1 | C | 120.8° | 120.1° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | HC21 | 119.7° | 120.0° |
| C6 | C1 | C | 121.0° | 120.2° |
| C1 | C6 | C5 | 120.5° | 119.9° |
| C1 | C6 | HC61 | 119.5° | 120.0° |
| C1 | C | N1 | 120.3° | 120.0° |
| C1 | C | N2 | 119.8° | 120.0° |
| C3 | C2 | HC21 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C2 | C3 | HC31 | 120.3° | 119.9° |
| C4 | C3 | HC31 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.3° |
| C3 | C4 | HC41 | 120.3° | 119.8° |
| C5 | C4 | HC41 | 120.2° | 119.8° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | HC51 | 120.0° | 120.0° |
| C6 | C5 | HC51 | 120.2° | 119.9° |
| C5 | C6 | HC61 | 120.0° | 120.1° |
| N1 | C | N2 | 119.9° | 120.0° |
| C | N1 | HN11 | 120.4° | 120.0° |
| C | N1 | HN12 | 108.3° | 120.0° |
| C | N2 | HN21 | 119.9° | 120.0° |
| C | N2 | HN22 | 119.7° | 119.9° |
| HN11 | N1 | HN12 | 108.3° | 120.0° |
| HN21 | N2 | HN22 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.3° | 179.7° |
| C1 | C2 | C3 | HC21 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 12.4° | 0.5° |
| C1 | C2 | C3 | HC31 | 167.6° | 179.7° |
| C2 | C1 | C6 | C5 | 12.8° | 0.3° |
| C2 | C1 | C6 | HC61 | 167.2° | 179.8° |
| C2 | C1 | C | N1 | 178.9° | 30.3° |
| C2 | C1 | C | N2 | 1.5° | 149.7° |
| C6 | C1 | C2 | C3 | 17.7° | 0.5° |
| C6 | C1 | C2 | HC21 | 162.3° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C1 | C6 | C5 | HC61 | 180.0° | 179.9° |
| C1 | C6 | C5 | HC51 | 177.4° | 179.9° |
| C6 | C1 | C | N1 | 1.8° | 150.0° |
| C6 | C1 | C | N2 | 177.9° | 29.9° |
| C | C1 | C2 | C3 | 161.6° | 179.8° |
| C | C1 | C2 | HC21 | 18.4° | 0.3° |
| C | C1 | C6 | C5 | 166.5° | 180.0° |
| C | C1 | C6 | HC61 | 13.5° | 0.1° |
| C1 | C | N1 | N2 | 179.6° | 180.0° |
| C1 | C | N1 | HN11 | 179.9° | 0.0° |
| C1 | C | N1 | HN12 | 54.7° | 179.8° |
| C1 | C | N2 | HN21 | 0.3° | 180.0° |
| C1 | C | N2 | HN22 | 179.9° | 0.0° |
| C2 | C3 | C4 | HC31 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.9° | 0.2° |
| C2 | C3 | C4 | HC41 | 178.1° | 179.8° |
| HC21 | C2 | C3 | C4 | 167.6° | 180.0° |
| HC21 | C2 | C3 | HC31 | 12.4° | 0.2° |
| C3 | C4 | C5 | HC41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C3 | C4 | C5 | HC51 | 177.1° | 180.0° |
| HC31 | C3 | C4 | C5 | 178.1° | 180.0° |
| HC31 | C3 | C4 | HC41 | 1.9° | 0.1° |
| C4 | C5 | C6 | HC51 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC61 | 177.4° | 179.9° |
| HC41 | C4 | C5 | C6 | 177.1° | 180.0° |
| HC41 | C4 | C5 | HC51 | 2.9° | 0.0° |
| HC51 | C5 | C6 | HC61 | 2.6° | 0.0° |
| C | N1 | HN11 | HN12 | 125.2° | 179.8° |
| N1 | C | N2 | HN21 | 179.9° | 0.0° |
| N1 | C | N2 | HN22 | 0.3° | 180.0° |
| N2 | C | N1 | HN11 | 0.3° | 180.0° |
| N2 | C | N1 | HN12 | 124.9° | 0.3° |
| C | N2 | HN21 | HN22 | 179.7° | 180.0° |
