2BR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.83Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | O3 | sing | 1.36Å | 1.42Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C18 | 117.5° | 120.1° |
| C14 | C13 | H13 | 121.6° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C18 | C13 | H13 | 120.9° | 119.9° |
| C13 | C18 | C17 | 121.3° | 120.0° |
| C13 | C18 | H18 | 120.2° | 120.0° |
| C15 | C14 | H14 | 119.2° | 119.9° |
| C14 | C15 | C16 | 121.5° | 119.9° |
| C14 | C15 | BR1 | 121.6° | 120.1° |
| C16 | C15 | BR1 | 116.7° | 120.0° |
| C15 | C16 | C17 | 118.6° | 119.9° |
| C15 | C16 | O3 | 120.0° | 120.1° |
| C17 | C16 | O3 | 121.3° | 120.1° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C16 | C17 | H17 | 121.0° | 120.0° |
| C16 | O3 | HO3 | 120.0° | 106.8° |
| C18 | C17 | H17 | 118.5° | 120.0° |
| C17 | C18 | H18 | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C18 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.6° |
| C13 | C14 | C15 | BR1 | 173.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C14 | C13 | C18 | H18 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C18 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | H17 | 179.8° | 179.9° |
| H13 | C13 | C14 | C15 | 179.8° | 179.7° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H13 | C13 | C18 | C17 | 180.0° | 180.0° |
| H13 | C13 | C18 | H18 | 0.0° | 0.1° |
| C14 | C15 | C16 | BR1 | 174.4° | 179.4° |
| C14 | C15 | C16 | C17 | 0.2° | 0.6° |
| C14 | C15 | C16 | O3 | 179.2° | 179.7° |
| H14 | C14 | C15 | C16 | 179.6° | 179.7° |
| H14 | C14 | C15 | BR1 | 6.3° | 0.3° |
| C15 | C16 | C17 | O3 | 178.9° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| C15 | C16 | O3 | HO3 | 179.9° | 90.3° |
| BR1 | C15 | C16 | C17 | 174.1° | 180.0° |
| BR1 | C15 | C16 | O3 | 4.8° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | O3 | HO3 | 1.1° | 90.0° |
| O3 | C16 | C17 | C18 | 178.9° | 180.0° |
| O3 | C16 | C17 | H17 | 1.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
