3AX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C3 | doub | 1.31Å | 1.26Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.27Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.27Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.29Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.35Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| 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) |
| C3 | N3 | N1 | 100.4° | 108.4° |
| N3 | C3 | C2 | 114.7° | 108.3° |
| N3 | C3 | H4 | 122.6° | 125.9° |
| N3 | N1 | C1 | 116.1° | 107.9° |
| N3 | N1 | H3 | 122.0° | 126.1° |
| C3 | C2 | C1 | 100.3° | 107.8° |
| C2 | C3 | H4 | 122.7° | 125.8° |
| C3 | C2 | H5 | 129.8° | 126.1° |
| N1 | C1 | C2 | 108.5° | 107.5° |
| N1 | C1 | N2 | 126.4° | 126.3° |
| C1 | N1 | H3 | 122.0° | 126.0° |
| C2 | C1 | N2 | 125.1° | 126.2° |
| C1 | C2 | H5 | 129.9° | 126.1° |
| C1 | N2 | H1 | 109.5° | 120.0° |
| C1 | N2 | H2 | 109.5° | 120.0° |
| H1 | N2 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | N3 | N1 | C1 | 1.7° | 0.0° |
| N3 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | N3 | N1 | H3 | 178.3° | 180.0° |
| N3 | C3 | C2 | H5 | 179.9° | 179.8° |
| N1 | N3 | C3 | C2 | 1.1° | 0.0° |
| N3 | N1 | C1 | H3 | 180.0° | 180.0° |
| N3 | N1 | C1 | C2 | 1.8° | 0.0° |
| N3 | N1 | C1 | N2 | 177.9° | 179.7° |
| N1 | N3 | C3 | H4 | 178.9° | 180.0° |
| C3 | C2 | C1 | N1 | 0.9° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.8° |
| C3 | C2 | C1 | N2 | 178.8° | 179.7° |
| N1 | C1 | C2 | N2 | 179.7° | 179.8° |
| N1 | C1 | N2 | H1 | 180.0° | 179.7° |
| N1 | C1 | N2 | H2 | 60.0° | 0.0° |
| N1 | C1 | C2 | H5 | 179.1° | 179.8° |
| C2 | C1 | N2 | H1 | 0.4° | 0.0° |
| C2 | C1 | N2 | H2 | 119.6° | 179.7° |
| C2 | C1 | N1 | H3 | 178.2° | 180.0° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C1 | N2 | H1 | H2 | 120.0° | 179.7° |
| N2 | C1 | N1 | H3 | 2.1° | 0.2° |
| N2 | C1 | C2 | H5 | 1.3° | 0.0° |
| H4 | C3 | C2 | H5 | 0.1° | 0.3° |
