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Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | doub | 1.29Å | 1.29Å | |
| C | C1 | sing | 1.48Å | 1.51Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 116.7° | 120.0° |
| C | N | H2 | 112.0° | 120.0° |
| N | C | H3 | 121.7° | 120.0° |
| C | C1 | N2 | 117.1° | 119.2° |
| C | C1 | N1 | 118.5° | 119.2° |
| C1 | C | H3 | 121.7° | 120.0° |
| N2 | C1 | N1 | 124.4° | 121.6° |
| C1 | N2 | C4 | 116.8° | 120.8° |
| C1 | N1 | C2 | 116.7° | 120.7° |
| N2 | C4 | C3 | 123.2° | 119.2° |
| N2 | C4 | H1 | 118.4° | 120.4° |
| N1 | C2 | C3 | 123.3° | 119.3° |
| N1 | C2 | H5 | 118.4° | 120.4° |
| C4 | C3 | C2 | 115.6° | 118.5° |
| C3 | C4 | H1 | 118.4° | 120.4° |
| C4 | C3 | H4 | 122.2° | 120.7° |
| C2 | C3 | H4 | 122.2° | 120.8° |
| C3 | C2 | H5 | 118.4° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H3 | 180.0° | 179.9° |
| N | C | C1 | N2 | 158.6° | 180.0° |
| N | C | C1 | N1 | 20.2° | 0.0° |
| C | C1 | N2 | N1 | 178.7° | 180.0° |
| C | C1 | N2 | C4 | 178.7° | 180.0° |
| C | C1 | N1 | C2 | 178.0° | 180.0° |
| C1 | C | N | H2 | 0.0° | 0.0° |
| N2 | C1 | N1 | C2 | 0.7° | 0.0° |
| C1 | N2 | C4 | C3 | 0.0° | 0.0° |
| C1 | N2 | C4 | H1 | 179.9° | 180.0° |
| N2 | C1 | C | H3 | 21.4° | 0.1° |
| N1 | C1 | N2 | C4 | 0.1° | 0.0° |
| C1 | N1 | C2 | C3 | 1.4° | 0.0° |
| N1 | C1 | C | H3 | 159.8° | 179.9° |
| C1 | N1 | C2 | H5 | 178.6° | 180.0° |
| N2 | C4 | C3 | H1 | 180.0° | 180.0° |
| N2 | C4 | C3 | C2 | 0.5° | 0.0° |
| N2 | C4 | C3 | H4 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 1.3° | 0.0° |
| N1 | C2 | C3 | H5 | 180.0° | 180.0° |
| N1 | C2 | C3 | H4 | 178.8° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H5 | 178.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.5° | 180.0° |
| H1 | C4 | C3 | H4 | 0.5° | 0.0° |
| H2 | N | C | H3 | 180.0° | 179.9° |
| H4 | C3 | C2 | H5 | 1.2° | 0.0° |
