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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 | 1.47Å | 1.46Å | |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 116.9° | 120.1° |
| C | N | H2 | 112.0° | 119.9° |
| N | C | H3 | 121.6° | 120.0° |
| C | C1 | N2 | 124.2° | 125.8° |
| C | C1 | N1 | 125.0° | 125.9° |
| C1 | C | H3 | 121.5° | 120.0° |
| N2 | C1 | N1 | 110.8° | 108.3° |
| C1 | N2 | C3 | 107.7° | 109.2° |
| C1 | N1 | C2 | 105.1° | 107.0° |
| C1 | N1 | H1 | 127.5° | 126.5° |
| N2 | C3 | C2 | 106.1° | 108.4° |
| N2 | C3 | H5 | 127.0° | 125.8° |
| N1 | C2 | C3 | 110.3° | 107.0° |
| C2 | N1 | H1 | 127.4° | 126.4° |
| N1 | C2 | H6 | 124.9° | 126.4° |
| C2 | C3 | H5 | 126.9° | 125.8° |
| C3 | C2 | H6 | 124.9° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H3 | 180.0° | 180.0° |
| N | C | C1 | N2 | 178.1° | 0.0° |
| N | C | C1 | N1 | 2.8° | 180.0° |
| C | C1 | N2 | N1 | 179.2° | 180.0° |
| C | C1 | N2 | C3 | 179.4° | 180.0° |
| C | C1 | N1 | C2 | 179.4° | 180.0° |
| C | C1 | N1 | H1 | 0.6° | 0.2° |
| C1 | C | N | H2 | 0.0° | 0.0° |
| N2 | C1 | N1 | C2 | 0.2° | 0.0° |
| C1 | N2 | C3 | C2 | 0.2° | 0.0° |
| N2 | C1 | N1 | H1 | 179.8° | 179.8° |
| N2 | C1 | C | H3 | 1.9° | 180.0° |
| C1 | N2 | C3 | H5 | 179.8° | 180.0° |
| N1 | C1 | N2 | C3 | 0.2° | 0.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 0.0° | 0.0° |
| N1 | C1 | C | H3 | 177.2° | 0.0° |
| C1 | N1 | C2 | H6 | 179.9° | 179.7° |
| N2 | C3 | C2 | N1 | 0.1° | 0.0° |
| N2 | C3 | C2 | H5 | 180.0° | 180.0° |
| N2 | C3 | C2 | H6 | 179.9° | 179.7° |
| N1 | C2 | C3 | H6 | 180.0° | 179.7° |
| N1 | C2 | C3 | H5 | 179.9° | 180.0° |
| C3 | C2 | N1 | H1 | 180.0° | 179.8° |
| H1 | N1 | C2 | H6 | 0.1° | 0.0° |
| H2 | N | C | H3 | 180.0° | 180.0° |
| H5 | C3 | C2 | H6 | 0.1° | 0.3° |
