IS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C7 | sing | 1.36Å | 1.36Å | |
| C7 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| BR1 | C5 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O2 | C7 | 117.4° | 117.0° |
| O2 | C8 | H3 | 109.5° | 109.5° |
| O2 | C8 | H4 | 109.4° | 109.5° |
| O2 | C8 | H5 | 109.5° | 109.4° |
| O2 | C7 | C6 | 122.6° | 120.1° |
| O2 | C7 | C2 | 118.3° | 120.1° |
| C6 | C7 | C2 | 119.1° | 119.8° |
| C7 | C6 | C5 | 119.4° | 120.0° |
| C7 | C6 | H2 | 120.3° | 119.9° |
| C7 | C2 | O1 | 114.7° | 120.0° |
| C7 | C2 | C3 | 120.5° | 119.9° |
| C6 | C5 | BR1 | 114.6° | 120.0° |
| C6 | C5 | C4 | 123.0° | 120.1° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| C1 | O1 | C2 | 114.2° | 116.9° |
| O1 | C1 | H7 | 109.5° | 109.4° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| O1 | C2 | C3 | 124.8° | 120.1° |
| BR1 | C5 | C4 | 122.4° | 119.9° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 118.1° | 120.1° |
| C5 | C4 | H1 | 121.0° | 120.0° |
| C3 | C4 | H1 | 120.9° | 119.9° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H3 | C8 | H5 | 109.4° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O2 | C7 | C6 | 14.3° | 0.0° |
| C8 | O2 | C7 | C2 | 165.2° | 180.0° |
| O2 | C8 | H3 | H4 | 120.0° | 120.0° |
| O2 | C8 | H3 | H5 | 120.0° | 120.0° |
| O2 | C8 | H4 | H5 | 120.0° | 120.0° |
| O2 | C7 | C6 | C2 | 179.5° | 180.0° |
| O2 | C7 | C6 | C5 | 178.5° | 180.0° |
| O2 | C7 | C2 | O1 | 0.3° | 0.0° |
| O2 | C7 | C2 | C3 | 177.9° | 179.8° |
| O2 | C7 | C6 | H2 | 1.5° | 0.1° |
| C7 | O2 | C8 | H3 | 180.0° | 60.0° |
| C7 | O2 | C8 | H4 | 60.0° | 180.0° |
| C7 | O2 | C8 | H5 | 60.0° | 60.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C2 | O1 | 179.8° | 180.0° |
| C7 | C6 | C5 | BR1 | 178.8° | 180.0° |
| C6 | C7 | C2 | C3 | 1.6° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C2 | C7 | C6 | C5 | 1.0° | 0.0° |
| C7 | C2 | O1 | C1 | 38.6° | 180.0° |
| C7 | C2 | O1 | C3 | 178.1° | 179.7° |
| C7 | C2 | C3 | C4 | 1.2° | 0.6° |
| C2 | C7 | C6 | H2 | 179.0° | 180.0° |
| C7 | C2 | C3 | H6 | 178.8° | 179.8° |
| C6 | C5 | BR1 | C4 | 178.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.4° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C1 | O1 | C2 | C3 | 139.5° | 0.2° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 119.9° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C2 | C3 | C4 | 179.2° | 179.7° |
| O1 | C2 | C3 | H6 | 0.8° | 0.1° |
| C2 | O1 | C1 | H7 | 180.0° | 180.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| BR1 | C5 | C4 | C3 | 178.2° | 179.7° |
| BR1 | C5 | C4 | H1 | 1.8° | 0.1° |
| BR1 | C5 | C6 | H2 | 1.3° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 179.8° | 179.7° |
| H1 | C4 | C3 | H6 | 0.2° | 0.1° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
