7HX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.35Å | 1.24Å | |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 115.9° | 120.8° |
| O6 | C6 | N1 | 124.5° | 120.8° |
| C6 | O6 | H6 | 109.5° | 114.1° |
| C8 | C7 | C5 | 105.8° | 106.8° |
| C7 | C8 | N9 | 108.8° | 109.8° |
| C7 | C8 | H4 | 125.6° | 125.1° |
| C8 | C7 | H5 | 127.1° | 126.6° |
| C7 | C5 | C6 | 135.1° | 135.1° |
| C7 | C5 | C4 | 109.4° | 106.2° |
| C5 | C7 | H5 | 127.1° | 126.6° |
| C8 | N9 | C4 | 113.1° | 110.1° |
| C8 | N9 | H3 | 123.5° | 124.9° |
| N9 | C8 | H4 | 125.6° | 125.1° |
| C5 | C6 | N1 | 119.6° | 118.4° |
| C6 | C5 | C4 | 115.5° | 118.6° |
| C6 | N1 | C2 | 122.0° | 121.0° |
| C5 | C4 | N9 | 102.9° | 107.1° |
| C5 | C4 | N3 | 120.0° | 118.6° |
| N1 | C2 | N3 | 121.7° | 122.7° |
| N1 | C2 | H2 | 119.1° | 118.6° |
| N9 | C4 | N3 | 137.1° | 134.3° |
| C4 | N9 | H3 | 123.5° | 125.0° |
| C4 | N3 | C2 | 121.3° | 120.7° |
| N3 | C2 | H2 | 119.2° | 118.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | C7 | 0.6° | 0.1° |
| O6 | C6 | C5 | N1 | 179.1° | 179.7° |
| O6 | C6 | C5 | C4 | 178.9° | 179.8° |
| O6 | C6 | N1 | C2 | 179.3° | 179.9° |
| C8 | C7 | C5 | H5 | 180.0° | 179.4° |
| C7 | C8 | N9 | H4 | 180.0° | 179.5° |
| C8 | C7 | C5 | C6 | 179.8° | 179.3° |
| C8 | C7 | C5 | C4 | 0.4° | 0.5° |
| C7 | C8 | N9 | C4 | 0.4° | 0.5° |
| C7 | C8 | N9 | H3 | 179.6° | 179.4° |
| C5 | C7 | C8 | N9 | 0.0° | 0.6° |
| C7 | C5 | C6 | C4 | 179.4° | 179.7° |
| C7 | C5 | C6 | N1 | 179.6° | 179.8° |
| C7 | C5 | C4 | N9 | 0.6° | 0.2° |
| C7 | C5 | C4 | N3 | 180.0° | 179.7° |
| C5 | C7 | C8 | H4 | 180.0° | 179.9° |
| C8 | N9 | C4 | C5 | 0.6° | 0.2° |
| C8 | N9 | C4 | H3 | 180.0° | 179.9° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| N9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.2° |
| C6 | C5 | C4 | N9 | 179.8° | 179.6° |
| C6 | C5 | C4 | N3 | 0.4° | 0.5° |
| C6 | C5 | C7 | H5 | 0.1° | 0.1° |
| C5 | C6 | O6 | H6 | 179.0° | 90.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| C6 | N1 | C2 | H2 | 179.2° | 179.9° |
| N1 | C6 | O6 | H6 | 0.0° | 89.7° |
| C5 | C4 | N9 | N3 | 179.3° | 179.8° |
| C5 | C4 | N3 | C2 | 0.0° | 0.2° |
| C5 | C4 | N9 | H3 | 179.4° | 179.7° |
| C4 | C5 | C7 | H5 | 179.6° | 179.8° |
| N1 | C2 | N3 | C4 | 0.6° | 0.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N9 | C4 | N3 | C2 | 179.2° | 179.9° |
| C4 | N9 | C8 | H4 | 179.5° | 180.0° |
| C4 | N3 | C2 | H2 | 179.4° | 179.9° |
| N3 | C4 | N9 | H3 | 0.1° | 0.1° |
| H3 | N9 | C8 | H4 | 0.4° | 0.1° |
| H4 | C8 | C7 | H5 | 0.0° | 0.5° |
