XAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.46Å | 1.42Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 105.3° | 107.6° |
| C4 | N9 | HN9 | 127.6° | 126.2° |
| N9 | C4 | N3 | 124.7° | 134.4° |
| N9 | C4 | C5 | 106.8° | 106.4° |
| C8 | N9 | HN9 | 127.1° | 126.2° |
| N9 | C8 | N7 | 113.4° | 109.5° |
| N9 | C8 | H8 | 125.2° | 125.2° |
| N3 | C4 | C5 | 128.4° | 119.2° |
| C4 | N3 | C2 | 112.8° | 120.8° |
| C4 | N3 | HN3 | 111.0° | 119.6° |
| C4 | C5 | C6 | 120.6° | 118.4° |
| C4 | C5 | N7 | 109.6° | 107.4° |
| C2 | N3 | HN3 | 111.0° | 119.6° |
| N3 | C2 | O2 | 119.8° | 118.9° |
| N3 | C2 | N1 | 120.7° | 122.3° |
| O2 | C2 | N1 | 119.5° | 118.8° |
| C2 | N1 | C6 | 127.3° | 120.9° |
| C2 | N1 | HN1 | 117.1° | 119.5° |
| C6 | N1 | HN1 | 115.6° | 119.5° |
| N1 | C6 | O6 | 120.9° | 120.7° |
| N1 | C6 | C5 | 110.2° | 118.4° |
| O6 | C6 | C5 | 128.9° | 120.8° |
| C6 | C5 | N7 | 129.7° | 134.2° |
| C5 | N7 | C8 | 105.0° | 109.1° |
| N7 | C8 | H8 | 121.4° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N9 | C8 | HN9 | 179.9° | 179.9° |
| N9 | C4 | N3 | C5 | 176.5° | 179.9° |
| N9 | C4 | N3 | C2 | 175.3° | 179.8° |
| N9 | C4 | N3 | HN3 | 50.0° | 0.2° |
| N9 | C4 | C5 | C6 | 175.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.8° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.1° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 177.6° | 179.8° |
| C8 | N9 | C4 | C5 | 0.5° | 0.1° |
| N9 | C8 | N7 | C5 | 0.5° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| HN9 | N9 | C4 | N3 | 2.5° | 0.1° |
| HN9 | N9 | C4 | C5 | 179.6° | 180.0° |
| HN9 | N9 | C8 | N7 | 179.9° | 180.0° |
| HN9 | N9 | C8 | H8 | 0.1° | 0.1° |
| C4 | N3 | C2 | HN3 | 125.3° | 180.0° |
| C4 | N3 | C2 | O2 | 177.6° | 179.8° |
| C4 | N3 | C2 | N1 | 1.2° | 0.4° |
| N3 | C4 | C5 | C6 | 1.4° | 0.1° |
| N3 | C4 | C5 | N7 | 177.8° | 179.9° |
| C5 | C4 | N3 | C2 | 1.2° | 0.3° |
| C5 | C4 | N3 | HN3 | 126.5° | 179.7° |
| C4 | C5 | C6 | N1 | 1.4° | 0.0° |
| C4 | C5 | C6 | O6 | 177.5° | 180.0° |
| C4 | C5 | C6 | N7 | 175.6° | 180.0° |
| C4 | C5 | N7 | C8 | 0.8° | 0.0° |
| N3 | C2 | O2 | N1 | 178.8° | 179.8° |
| N3 | C2 | N1 | C6 | 1.6° | 0.3° |
| N3 | C2 | N1 | HN1 | 178.4° | 179.8° |
| HN3 | N3 | C2 | O2 | 52.3° | 0.1° |
| HN3 | N3 | C2 | N1 | 126.5° | 179.6° |
| O2 | C2 | N1 | C6 | 177.2° | 180.0° |
| O2 | C2 | N1 | HN1 | 2.8° | 0.0° |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C6 | O6 | 177.4° | 180.0° |
| C2 | N1 | C6 | C5 | 1.6° | 0.0° |
| N1 | C6 | O6 | C5 | 178.8° | 180.0° |
| N1 | C6 | C5 | N7 | 176.9° | 180.0° |
| HN1 | N1 | C6 | O6 | 2.6° | 0.0° |
| HN1 | N1 | C6 | C5 | 178.4° | 180.0° |
| O6 | C6 | C5 | N7 | 1.9° | 0.0° |
| C6 | C5 | N7 | C8 | 175.1° | 180.0° |
| C5 | N7 | C8 | H8 | 179.5° | 180.0° |
