8MJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | N | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 121.1° | 121.0° |
| C6 | C5 | C4 | 120.7° | 119.8° |
| C6 | C5 | H2 | 119.7° | 120.1° |
| C5 | C6 | H4 | 119.5° | 119.5° |
| C6 | C7 | C8 | 120.4° | 121.1° |
| C7 | C6 | H4 | 119.5° | 119.6° |
| C6 | C7 | H5 | 119.8° | 119.4° |
| C5 | C4 | C3 | 125.0° | 121.3° |
| C5 | C4 | C9 | 118.4° | 119.6° |
| C4 | C5 | H2 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.1° | 119.6° |
| C7 | C8 | O1 | 120.4° | 120.3° |
| C8 | C7 | H5 | 119.8° | 119.5° |
| C3 | C4 | C9 | 116.6° | 119.1° |
| C4 | C3 | C2 | 120.3° | 118.3° |
| C4 | C3 | H3 | 119.8° | 120.9° |
| C4 | C9 | C8 | 119.3° | 119.0° |
| C4 | C9 | N | 122.6° | 120.1° |
| C9 | C8 | O1 | 119.5° | 120.2° |
| C8 | C9 | N | 118.0° | 121.0° |
| C8 | O1 | H7 | 109.5° | 114.0° |
| C3 | C2 | C1 | 119.1° | 119.8° |
| C3 | C2 | H1 | 120.5° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.8° |
| C9 | N | C1 | 117.8° | 121.3° |
| C2 | C1 | N | 123.6° | 121.4° |
| C2 | C1 | C | 121.7° | 119.3° |
| C1 | C2 | H1 | 120.5° | 120.1° |
| N | C1 | C | 114.7° | 119.2° |
| C1 | C | O | 124.3° | 120.1° |
| C1 | C | H6 | 117.8° | 120.0° |
| O | C | H6 | 117.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | C3 | 178.8° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C6 | C7 | C8 | O1 | 178.2° | 179.9° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C9 | 179.1° | 180.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 178.8° | 180.0° |
| C5 | C4 | C9 | N | 179.0° | 179.8° |
| C5 | C4 | C3 | H3 | 1.2° | 0.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C7 | C8 | C9 | C4 | 0.9° | 0.0° |
| C7 | C8 | C9 | O1 | 178.9° | 180.0° |
| C7 | C8 | C9 | N | 178.5° | 179.7° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | O1 | H7 | 180.0° | 89.9° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C9 | N | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H2 | 1.1° | 0.0° |
| C4 | C9 | C8 | N | 179.4° | 179.7° |
| C4 | C9 | C8 | O1 | 178.1° | 180.0° |
| C9 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C9 | N | C1 | 0.1° | 0.5° |
| C9 | C4 | C5 | H2 | 179.7° | 180.0° |
| C9 | C4 | C3 | H3 | 179.7° | 180.0° |
| C8 | C9 | N | C1 | 179.4° | 179.8° |
| C9 | C8 | C7 | H5 | 179.4° | 179.9° |
| C9 | C8 | O1 | H7 | 1.1° | 90.1° |
| O1 | C8 | C9 | N | 2.6° | 0.3° |
| O1 | C8 | C7 | H5 | 1.7° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 0.1° | 0.2° |
| C3 | C2 | C1 | C | 179.4° | 180.0° |
| C9 | N | C1 | C2 | 0.0° | 0.5° |
| C9 | N | C1 | C | 179.5° | 179.7° |
| C2 | C1 | N | C | 179.5° | 179.8° |
| C2 | C1 | C | O | 87.6° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C | H6 | 92.4° | 0.0° |
| N | C1 | C | O | 92.9° | 0.2° |
| N | C1 | C2 | H1 | 179.8° | 179.8° |
| N | C1 | C | H6 | 87.1° | 179.8° |
| C1 | C | O | H6 | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 0.7° | 0.0° |
| H1 | C2 | C3 | H3 | 0.3° | 0.0° |
| H2 | C5 | C6 | H4 | 0.5° | 0.0° |
| H4 | C6 | C7 | H5 | 0.0° | 0.1° |
