9HX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.24Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 105.8° | 107.9° |
| C8 | C9 | H9 | 126.9° | 126.1° |
| C9 | C8 | N7 | 110.9° | 109.4° |
| C9 | C8 | H8 | 125.2° | 125.3° |
| C4 | C9 | H9 | 127.2° | 126.1° |
| C9 | C4 | C5 | 107.9° | 106.6° |
| C9 | C4 | N3 | 124.1° | 133.9° |
| N7 | C8 | H8 | 123.9° | 125.3° |
| C8 | N7 | C5 | 106.8° | 108.8° |
| C8 | N7 | HN7 | 126.2° | 125.6° |
| C5 | N7 | HN7 | 127.0° | 125.6° |
| N7 | C5 | C6 | 131.9° | 134.2° |
| N7 | C5 | C4 | 108.6° | 107.3° |
| C6 | C5 | C4 | 119.5° | 118.5° |
| C5 | C6 | O6 | 129.9° | 120.8° |
| C5 | C6 | N1 | 111.0° | 118.5° |
| C5 | C4 | N3 | 127.9° | 119.5° |
| O6 | C6 | N1 | 119.1° | 120.8° |
| C6 | N1 | C2 | 126.6° | 120.5° |
| C6 | N1 | HN1 | 117.4° | 119.8° |
| C2 | N1 | HN1 | 116.0° | 119.7° |
| N1 | C2 | N3 | 121.7° | 122.1° |
| N1 | C2 | H2 | 121.3° | 119.0° |
| N3 | C2 | H2 | 117.0° | 118.9° |
| C2 | N3 | C4 | 113.3° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H9 | 180.0° | 179.9° |
| C9 | C8 | N7 | H8 | 180.0° | 179.9° |
| C9 | C8 | N7 | C5 | 0.2° | 0.2° |
| C9 | C8 | N7 | HN7 | 179.8° | 180.0° |
| C8 | C9 | C4 | C5 | 0.3° | 0.2° |
| C8 | C9 | C4 | N3 | 179.9° | 180.0° |
| C4 | C9 | C8 | N7 | 0.1° | 0.0° |
| C4 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C4 | C5 | N7 | 0.4° | 0.3° |
| C9 | C4 | C5 | C6 | 179.9° | 179.7° |
| C9 | C4 | C5 | N3 | 179.6° | 179.8° |
| C9 | C4 | N3 | C2 | 180.0° | 180.0° |
| H9 | C9 | C8 | N7 | 179.9° | 179.9° |
| H9 | C9 | C8 | H8 | 0.1° | 0.0° |
| H9 | C9 | C4 | C5 | 179.7° | 179.9° |
| H9 | C9 | C4 | N3 | 0.1° | 0.1° |
| C8 | N7 | C5 | HN7 | 180.0° | 179.8° |
| C8 | N7 | C5 | C6 | 179.8° | 179.6° |
| C8 | N7 | C5 | C4 | 0.4° | 0.4° |
| H8 | C8 | N7 | C5 | 179.8° | 179.8° |
| H8 | C8 | N7 | HN7 | 0.2° | 0.1° |
| N7 | C5 | C6 | C4 | 179.4° | 179.2° |
| N7 | C5 | C6 | O6 | 0.7° | 0.6° |
| N7 | C5 | C6 | N1 | 179.7° | 179.6° |
| N7 | C5 | C4 | N3 | 180.0° | 179.8° |
| HN7 | N7 | C5 | C6 | 0.3° | 0.6° |
| HN7 | N7 | C5 | C4 | 179.7° | 179.9° |
| C5 | C6 | O6 | N1 | 179.6° | 179.8° |
| C5 | C6 | N1 | C2 | 0.3° | 0.2° |
| C5 | C6 | N1 | HN1 | 179.7° | 179.8° |
| C6 | C5 | C4 | N3 | 0.5° | 0.5° |
| C4 | C5 | C6 | O6 | 179.9° | 179.8° |
| C4 | C5 | C6 | N1 | 0.4° | 0.5° |
| C5 | C4 | N3 | C2 | 0.5° | 0.2° |
| O6 | C6 | N1 | C2 | 179.9° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.0° | 0.1° |
| C6 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| HN1 | N1 | C2 | N3 | 179.6° | 179.9° |
| HN1 | N1 | C2 | H2 | 0.3° | 0.1° |
| H2 | C2 | N3 | C4 | 179.6° | 180.0° |
