8HX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| C6 | C5 | sing | 1.46Å | 1.39Å | |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.40Å | |
| C4 | N3 | sing | 1.38Å | 1.39Å | |
| C4 | N9 | sing | 1.36Å | 1.32Å | Aromatic |
| C8 | O8 | sing | 1.35Å | 1.36Å | |
| C8 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | HAC | sing | 0.97Å | 1.00Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| O8 | HAA | sing | 0.97Å | 0.95Å | |
| N9 | HAB | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 120.6° | 120.7° |
| O6 | C6 | C5 | 119.9° | 120.7° |
| N1 | C6 | C5 | 119.6° | 118.5° |
| C6 | N1 | C2 | 120.2° | 121.0° |
| C6 | N1 | HAC | 119.9° | 119.5° |
| C6 | C5 | N7 | 132.1° | 134.2° |
| C6 | C5 | C4 | 120.2° | 118.3° |
| N1 | C2 | O2 | 120.1° | 118.9° |
| N1 | C2 | N3 | 120.1° | 122.2° |
| C2 | N1 | HAC | 119.9° | 119.5° |
| N7 | C5 | C4 | 107.7° | 107.5° |
| C5 | N7 | C8 | 106.5° | 109.0° |
| C5 | C4 | N3 | 120.7° | 119.2° |
| C5 | C4 | N9 | 107.5° | 106.5° |
| N7 | C8 | O8 | 124.6° | 125.3° |
| N7 | C8 | N9 | 111.5° | 109.5° |
| O2 | C2 | N3 | 119.8° | 118.8° |
| C2 | N3 | C4 | 119.2° | 120.7° |
| C2 | N3 | H1 | 120.4° | 119.6° |
| N3 | C4 | N9 | 131.7° | 134.2° |
| C4 | N3 | H1 | 120.4° | 119.7° |
| C4 | N9 | C8 | 106.8° | 107.5° |
| C4 | N9 | HAB | 126.6° | 126.2° |
| O8 | C8 | N9 | 123.9° | 125.3° |
| C8 | O8 | HAA | 109.5° | 114.0° |
| C8 | N9 | HAB | 126.6° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 179.9° | 179.5° |
| O6 | C6 | N1 | C2 | 180.0° | 180.0° |
| O6 | C6 | C5 | N7 | 0.2° | 0.3° |
| O6 | C6 | C5 | C4 | 179.7° | 180.0° |
| O6 | C6 | N1 | HAC | 0.0° | 0.3° |
| C6 | N1 | C2 | HAC | 180.0° | 179.7° |
| N1 | C6 | C5 | N7 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C6 | N1 | C2 | O2 | 179.7° | 179.7° |
| C6 | N1 | C2 | N3 | 0.4° | 0.2° |
| C5 | C6 | N1 | C2 | 0.2° | 0.5° |
| C6 | C5 | N7 | C4 | 179.9° | 179.7° |
| C6 | C5 | N7 | C8 | 179.6° | 179.7° |
| C6 | C5 | C4 | N3 | 0.3° | 0.2° |
| C6 | C5 | C4 | N9 | 179.9° | 179.8° |
| C5 | C6 | N1 | HAC | 179.8° | 179.8° |
| N1 | C2 | O2 | N3 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| N1 | C2 | N3 | H1 | 179.6° | 180.0° |
| N7 | C5 | C4 | N3 | 179.8° | 179.9° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | O8 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.5° | 0.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N3 | N9 | 179.8° | 179.9° |
| C5 | C4 | N9 | C8 | 0.3° | 0.0° |
| C5 | C4 | N3 | H1 | 180.0° | 180.0° |
| C5 | C4 | N9 | HAB | 179.8° | 179.9° |
| N7 | C8 | N9 | C4 | 0.5° | 0.0° |
| N7 | C8 | O8 | N9 | 179.4° | 179.9° |
| N7 | C8 | O8 | HAA | 0.0° | 89.9° |
| N7 | C8 | N9 | HAB | 179.5° | 179.9° |
| O2 | C2 | N3 | C4 | 179.8° | 180.0° |
| O2 | C2 | N1 | HAC | 0.3° | 0.0° |
| O2 | C2 | N3 | H1 | 0.2° | 0.1° |
| C2 | N3 | C4 | H1 | 180.0° | 179.9° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| N3 | C2 | N1 | HAC | 179.6° | 179.9° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| N3 | C4 | N9 | HAB | 0.1° | 0.0° |
| C4 | N9 | C8 | O8 | 179.9° | 180.0° |
| C4 | N9 | C8 | HAB | 180.0° | 179.9° |
| N9 | C4 | N3 | H1 | 0.2° | 0.1° |
| O8 | C8 | N9 | HAB | 0.1° | 0.1° |
| N9 | C8 | O8 | HAA | 179.3° | 90.0° |
