8HJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C9 | sing | 1.50Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.5° | 109.4° |
| C2 | C1 | C9 | 107.4° | 109.9° |
| C2 | C1 | H2 | 110.0° | 109.4° |
| C2 | C1 | H1 | 110.0° | 109.4° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| C1 | C2 | H3 | 109.7° | 109.5° |
| C2 | C3 | C4 | 123.3° | 120.1° |
| C2 | C3 | C8 | 117.8° | 119.8° |
| C3 | C2 | H4 | 109.7° | 109.4° |
| C3 | C2 | H3 | 109.7° | 109.6° |
| C1 | C9 | O1 | 122.6° | 119.7° |
| C1 | C9 | N1 | 118.5° | 120.8° |
| C9 | C1 | H2 | 110.0° | 109.4° |
| C9 | C1 | H1 | 110.0° | 109.4° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | C8 | 118.9° | 120.1° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| C3 | C8 | N1 | 119.1° | 119.9° |
| C3 | C8 | C7 | 121.1° | 119.9° |
| O1 | C9 | N1 | 118.9° | 119.6° |
| C9 | N1 | C8 | 120.8° | 120.5° |
| C9 | N1 | H8 | 119.6° | 119.8° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | O2 | 120.8° | 120.0° |
| C6 | C5 | H6 | 120.0° | 120.0° |
| N1 | C8 | C7 | 119.8° | 120.2° |
| C8 | N1 | H8 | 119.6° | 119.8° |
| C8 | C7 | C6 | 119.4° | 119.9° |
| C8 | C7 | H7 | 120.3° | 120.1° |
| C7 | C6 | O2 | 118.7° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.1° |
| C6 | O2 | H9 | 109.5° | 114.0° |
| H2 | C1 | H1 | 109.5° | 109.3° |
| H4 | C2 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 119.8° | 119.9° |
| C1 | C2 | C3 | H3 | 119.8° | 120.1° |
| C2 | C1 | C9 | H2 | 119.7° | 120.1° |
| C2 | C1 | C9 | H1 | 119.7° | 120.1° |
| C1 | C2 | C3 | C4 | 141.7° | 145.9° |
| C1 | C2 | C3 | C8 | 39.6° | 34.1° |
| C2 | C1 | C9 | O1 | 135.9° | 144.8° |
| C2 | C1 | C9 | N1 | 45.7° | 35.1° |
| C2 | C1 | H2 | H1 | 121.0° | 119.8° |
| C1 | C2 | H4 | H3 | 120.4° | 120.0° |
| C3 | C2 | C1 | C9 | 58.5° | 48.7° |
| C2 | C3 | C4 | C8 | 178.7° | 179.9° |
| C2 | C3 | C4 | C5 | 178.4° | 180.0° |
| C2 | C3 | C8 | N1 | 2.0° | 0.1° |
| C2 | C3 | C8 | C7 | 178.6° | 180.0° |
| C2 | C3 | C4 | H5 | 1.6° | 0.0° |
| C3 | C2 | C1 | H2 | 61.1° | 168.9° |
| C3 | C2 | C1 | H1 | 178.2° | 71.4° |
| C3 | C2 | H4 | H3 | 120.5° | 120.1° |
| C1 | C9 | O1 | N1 | 178.4° | 179.9° |
| C1 | C9 | N1 | C8 | 8.0° | 0.5° |
| C1 | C9 | N1 | H8 | 172.0° | 179.1° |
| C9 | C1 | H2 | H1 | 120.9° | 119.8° |
| C9 | C1 | C2 | H4 | 61.3° | 168.6° |
| C9 | C1 | C2 | H3 | 178.4° | 71.4° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C8 | N1 | 179.3° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.1° |
| C3 | C4 | C5 | H6 | 179.8° | 179.9° |
| C4 | C3 | C2 | H4 | 98.5° | 25.9° |
| C4 | C3 | C2 | H3 | 21.8° | 94.1° |
| C5 | C4 | C3 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | O2 | 179.7° | 180.0° |
| C3 | C8 | N1 | C9 | 15.5° | 18.9° |
| C3 | C8 | N1 | C7 | 179.4° | 179.9° |
| C3 | C8 | C7 | C6 | 0.1° | 0.1° |
| C3 | C8 | N1 | H8 | 164.5° | 161.5° |
| C8 | C3 | C4 | H5 | 179.7° | 180.0° |
| C3 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C3 | C2 | H4 | 80.2° | 154.0° |
| C8 | C3 | C2 | H3 | 159.5° | 86.0° |
| O1 | C9 | N1 | C8 | 173.5° | 179.4° |
| O1 | C9 | N1 | H8 | 6.5° | 0.9° |
| O1 | C9 | C1 | H2 | 104.4° | 24.7° |
| O1 | C9 | C1 | H1 | 16.3° | 95.1° |
| C9 | N1 | C8 | H8 | 180.0° | 179.6° |
| C9 | N1 | C8 | C7 | 163.9° | 161.2° |
| N1 | C9 | C1 | H2 | 74.0° | 155.3° |
| N1 | C9 | C1 | H1 | 165.4° | 85.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | O2 | 179.7° | 180.0° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C5 | C6 | O2 | H9 | 180.0° | 90.0° |
| N1 | C8 | C7 | C6 | 179.5° | 180.0° |
| N1 | C8 | C7 | H7 | 0.5° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | O2 | 179.9° | 180.0° |
| C7 | C8 | N1 | H8 | 16.1° | 18.4° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | O2 | H9 | 0.3° | 90.0° |
| O2 | C6 | C5 | H6 | 0.3° | 0.0° |
| O2 | C6 | C7 | H7 | 0.1° | 0.1° |
| H5 | C4 | C5 | H6 | 0.2° | 0.0° |
| H2 | C1 | C2 | H4 | 179.0° | 71.2° |
| H2 | C1 | C2 | H3 | 58.7° | 48.8° |
| H1 | C1 | C2 | H4 | 58.3° | 48.5° |
| H1 | C1 | C2 | H3 | 61.9° | 168.5° |
