AZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| N7 | N8 | doub | 1.29Å | 1.35Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.34Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 125.5° | 121.0° |
| C2 | N1 | HN1 | 117.1° | 119.5° |
| N1 | C2 | O2 | 121.2° | 118.8° |
| N1 | C2 | N3 | 119.3° | 122.3° |
| C6 | N1 | HN1 | 117.3° | 119.5° |
| N1 | C6 | C5 | 111.9° | 118.5° |
| N1 | C6 | O6 | 120.2° | 120.8° |
| O2 | C2 | N3 | 119.6° | 118.9° |
| C2 | N3 | C4 | 119.9° | 120.8° |
| C2 | N3 | HN3 | 121.3° | 119.5° |
| C4 | N3 | HN3 | 118.8° | 119.6° |
| N3 | C4 | C5 | 122.1° | 119.2° |
| N3 | C4 | N9 | 126.7° | 134.2° |
| C5 | C4 | N9 | 111.3° | 106.5° |
| C4 | C5 | C6 | 121.4° | 118.1° |
| C4 | C5 | N7 | 108.0° | 108.1° |
| C4 | N9 | N8 | 102.2° | 106.8° |
| C4 | N9 | HN9 | 128.5° | 126.6° |
| C6 | C5 | N7 | 130.6° | 133.8° |
| C5 | C6 | O6 | 127.9° | 120.8° |
| C5 | N7 | N8 | 103.6° | 109.7° |
| N7 | N8 | N9 | 114.9° | 108.9° |
| N8 | N9 | HN9 | 129.3° | 126.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | O2 | N3 | 179.7° | 179.8° |
| N1 | C2 | N3 | C4 | 0.4° | 0.4° |
| N1 | C2 | N3 | HN3 | 179.5° | 179.6° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | O6 | 180.0° | 180.0° |
| C6 | N1 | C2 | O2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.3° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | O6 | 180.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.9° | 180.0° |
| HN1 | N1 | C2 | O2 | 0.1° | 0.0° |
| HN1 | N1 | C2 | N3 | 179.7° | 179.8° |
| HN1 | N1 | C6 | C5 | 180.0° | 180.0° |
| HN1 | N1 | C6 | O6 | 0.0° | 0.0° |
| O2 | C2 | N3 | C4 | 179.9° | 179.8° |
| O2 | C2 | N3 | HN3 | 0.2° | 0.1° |
| C2 | N3 | C4 | HN3 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.3° |
| C2 | N3 | C4 | N9 | 179.8° | 179.8° |
| N3 | C4 | C5 | N9 | 179.9° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| N3 | C4 | C5 | N7 | 179.9° | 179.9° |
| N3 | C4 | N9 | N8 | 179.9° | 179.8° |
| N3 | C4 | N9 | HN9 | 0.0° | 0.2° |
| HN3 | N3 | C4 | C5 | 179.6° | 179.7° |
| HN3 | N3 | C4 | N9 | 0.3° | 0.1° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | O6 | 179.9° | 180.0° |
| C4 | C5 | N7 | N8 | 0.0° | 0.0° |
| C5 | C4 | N9 | N8 | 0.0° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.9° | 179.9° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| C4 | N9 | N8 | N7 | 0.0° | 0.0° |
| C4 | N9 | N8 | HN9 | 179.9° | 179.9° |
| C6 | C5 | N7 | N8 | 180.0° | 180.0° |
| N7 | C5 | C6 | O6 | 0.1° | 0.0° |
| C5 | N7 | N8 | N9 | 0.0° | 0.0° |
| N7 | N8 | N9 | HN9 | 179.9° | 179.9° |
