DIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | doub | 1.21Å | 1.20Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| BR | C2 | sing | 1.89Å | 1.90Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | C7 | 125.9° | 120.0° |
| O | C8 | H6 | 117.0° | 120.1° |
| C8 | C7 | C6 | 113.5° | 109.5° |
| C8 | C7 | H4 | 108.5° | 109.5° |
| C8 | C7 | H5 | 108.4° | 109.5° |
| C7 | C8 | H6 | 117.1° | 119.9° |
| BR | C2 | C1 | 119.1° | 120.0° |
| BR | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C2 | C1 | C | 119.0° | 120.0° |
| C2 | C1 | H7 | 120.5° | 120.0° |
| C2 | C3 | C4 | 118.8° | 120.0° |
| C2 | C3 | H8 | 120.6° | 120.0° |
| C1 | C | C5 | 121.1° | 120.0° |
| C | C1 | H7 | 120.5° | 120.1° |
| C1 | C | H9 | 119.5° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C4 | C3 | H8 | 120.6° | 120.0° |
| C | C5 | C4 | 118.4° | 120.0° |
| C | C5 | C6 | 120.2° | 120.0° |
| C5 | C | H9 | 119.4° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C5 | C4 | H1 | 119.4° | 120.0° |
| C7 | C6 | C5 | 111.7° | 109.5° |
| C7 | C6 | H2 | 108.9° | 109.5° |
| C7 | C6 | H3 | 108.9° | 109.5° |
| C6 | C7 | H4 | 108.4° | 109.4° |
| C6 | C7 | H5 | 108.5° | 109.5° |
| C5 | C6 | H2 | 108.9° | 109.4° |
| C5 | C6 | H3 | 108.9° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | C7 | H6 | 180.0° | 179.9° |
| O | C8 | C7 | C6 | 93.8° | 125.0° |
| O | C8 | C7 | H4 | 26.8° | 5.1° |
| O | C8 | C7 | H5 | 145.6° | 114.9° |
| C8 | C7 | C6 | H4 | 120.6° | 119.9° |
| C8 | C7 | C6 | H5 | 120.6° | 120.0° |
| C8 | C7 | C6 | C5 | 47.7° | 180.0° |
| C8 | C7 | C6 | H2 | 168.0° | 60.0° |
| C8 | C7 | C6 | H3 | 72.6° | 60.0° |
| C8 | C7 | H4 | H5 | 118.1° | 120.0° |
| BR | C2 | C1 | C3 | 179.7° | 179.2° |
| BR | C2 | C1 | C | 179.5° | 180.0° |
| BR | C2 | C3 | C4 | 179.2° | 179.7° |
| BR | C2 | C1 | H7 | 0.5° | 0.0° |
| BR | C2 | C3 | H8 | 0.8° | 0.3° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C | C5 | 0.7° | 0.6° |
| C1 | C2 | C3 | H8 | 179.4° | 179.5° |
| C2 | C1 | C | H9 | 179.4° | 180.0° |
| C3 | C2 | C1 | C | 0.3° | 0.8° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C1 | H7 | 179.8° | 179.2° |
| C1 | C | C5 | H9 | 180.0° | 179.4° |
| C1 | C | C5 | C4 | 1.3° | 0.0° |
| C1 | C | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C | 1.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.4° | 179.7° |
| C | C5 | C4 | C6 | 179.4° | 179.9° |
| C | C5 | C6 | C7 | 126.9° | 89.9° |
| C | C5 | C4 | H1 | 179.0° | 180.0° |
| C | C5 | C6 | H2 | 112.8° | 30.1° |
| C | C5 | C6 | H3 | 6.5° | 150.0° |
| C5 | C | C1 | H7 | 179.3° | 179.5° |
| C4 | C5 | C6 | C7 | 53.8° | 90.0° |
| C4 | C5 | C6 | H2 | 66.6° | 150.0° |
| C4 | C5 | C6 | H3 | 174.1° | 30.1° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C4 | C5 | C | H9 | 178.8° | 179.4° |
| C7 | C6 | C5 | H2 | 120.3° | 120.0° |
| C7 | C6 | C5 | H3 | 120.3° | 120.1° |
| C7 | C6 | H2 | H3 | 119.0° | 120.0° |
| C6 | C7 | H4 | H5 | 118.2° | 120.0° |
| C6 | C7 | C8 | H6 | 86.2° | 55.0° |
| C6 | C5 | C4 | H1 | 1.6° | 0.0° |
| C5 | C6 | H2 | H3 | 119.0° | 120.0° |
| C5 | C6 | C7 | H4 | 72.9° | 60.0° |
| C5 | C6 | C7 | H5 | 168.3° | 60.0° |
| C6 | C5 | C | H9 | 1.9° | 0.6° |
| H1 | C4 | C3 | H8 | 0.0° | 0.3° |
| H2 | C6 | C7 | H4 | 47.4° | 180.0° |
| H2 | C6 | C7 | H5 | 71.4° | 60.0° |
| H3 | C6 | C7 | H4 | 166.8° | 60.0° |
| H3 | C6 | C7 | H5 | 47.9° | 180.0° |
| H4 | C7 | C8 | H6 | 153.2° | 175.0° |
| H5 | C7 | C8 | H6 | 34.4° | 65.0° |
| H7 | C1 | C | H9 | 0.7° | 0.1° |
