A1DOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 123.3° | 121.0° |
| O1 | C1 | C9 | 117.2° | 121.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.0° | 119.7° |
| C2 | C1 | C9 | 119.5° | 117.9° |
| C1 | C2 | H2 | 120.5° | 120.1° |
| C2 | C3 | N1 | 123.6° | 121.9° |
| C3 | C2 | H2 | 120.5° | 120.2° |
| C2 | C3 | H3 | 118.2° | 119.1° |
| C3 | N1 | C4 | 118.1° | 121.6° |
| N1 | C3 | H3 | 118.2° | 119.1° |
| N1 | C4 | C5 | 118.9° | 121.0° |
| N1 | C4 | C9 | 122.3° | 119.9° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C5 | C4 | C9 | 118.9° | 119.1° |
| C4 | C5 | H4 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.5° | 121.0° |
| C6 | C5 | H4 | 119.7° | 120.0° |
| C5 | C6 | H5 | 120.2° | 119.5° |
| C6 | C7 | F1 | 118.4° | 119.6° |
| C6 | C7 | C8 | 122.8° | 120.7° |
| C7 | C6 | H5 | 120.2° | 119.5° |
| F1 | C7 | C8 | 118.8° | 119.7° |
| C7 | C8 | C9 | 118.6° | 119.7° |
| C7 | C8 | H6 | 120.7° | 120.2° |
| C8 | C9 | C1 | 122.9° | 121.4° |
| C8 | C9 | C4 | 119.6° | 119.7° |
| C9 | C8 | H6 | 120.7° | 120.1° |
| C1 | C9 | C4 | 117.4° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C9 | 179.9° | 179.7° |
| O1 | C1 | C2 | C3 | 180.0° | 180.0° |
| O1 | C1 | C9 | C8 | 0.6° | 0.5° |
| O1 | C1 | C9 | C4 | 179.8° | 179.8° |
| O1 | C1 | C2 | H2 | 0.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.3° | 0.0° |
| C2 | C1 | C9 | C8 | 179.5° | 179.7° |
| C2 | C1 | C9 | C4 | 0.3° | 0.5° |
| C2 | C1 | O1 | H1 | 180.0° | 90.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C3 | N1 | H3 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.5° | 0.0° |
| C3 | C2 | C1 | C9 | 0.1° | 0.2° |
| C3 | N1 | C4 | C5 | 179.7° | 180.0° |
| C3 | N1 | C4 | C9 | 0.4° | 0.3° |
| N1 | C3 | C2 | H2 | 179.7° | 179.9° |
| N1 | C4 | C5 | C9 | 179.4° | 179.7° |
| N1 | C4 | C5 | C6 | 179.4° | 180.0° |
| N1 | C4 | C9 | C8 | 179.3° | 179.8° |
| N1 | C4 | C9 | C1 | 0.0° | 0.5° |
| C4 | N1 | C3 | H3 | 179.5° | 180.0° |
| N1 | C4 | C5 | H4 | 0.6° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C5 | C4 | C9 | C1 | 179.3° | 179.7° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | F1 | 178.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.1° |
| C6 | C5 | C4 | C9 | 0.0° | 0.2° |
| C6 | C7 | F1 | C8 | 179.3° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C7 | C6 | C5 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H6 | 179.5° | 180.0° |
| F1 | C7 | C8 | C9 | 178.7° | 179.8° |
| F1 | C7 | C6 | H5 | 1.2° | 0.1° |
| F1 | C7 | C8 | H6 | 1.3° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | C1 | 179.6° | 179.7° |
| C7 | C8 | C9 | C4 | 0.3° | 0.4° |
| C8 | C7 | C6 | H5 | 179.6° | 180.0° |
| C8 | C9 | C1 | C4 | 179.2° | 179.2° |
| C9 | C1 | O1 | H1 | 0.1° | 90.3° |
| C9 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C9 | C8 | H6 | 0.5° | 0.5° |
| C9 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | C9 | C8 | H6 | 179.7° | 179.7° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
