B3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | sing | 1.36Å | 1.40Å | |
| C1 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | BR8 | sing | 1.89Å | 1.86Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C4 | 120.1° | 120.0° |
| O7 | C1 | C2 | 118.8° | 120.1° |
| C1 | O7 | HO7 | 109.5° | 114.0° |
| C4 | C1 | C2 | 121.0° | 119.9° |
| C1 | C4 | C5 | 119.0° | 119.9° |
| C1 | C4 | H4 | 120.5° | 120.1° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C2 | C3 | C6 | 121.5° | 120.0° |
| C2 | C3 | BR8 | 118.3° | 120.0° |
| C6 | C3 | BR8 | 120.2° | 120.0° |
| C3 | C6 | C5 | 119.2° | 120.1° |
| C3 | C6 | H6 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C4 | C2 | 179.1° | 179.8° |
| O7 | C1 | C2 | C3 | 178.8° | 179.7° |
| O7 | C1 | C2 | H2 | 1.2° | 0.2° |
| O7 | C1 | C4 | C5 | 177.9° | 179.7° |
| O7 | C1 | C4 | H4 | 2.1° | 0.2° |
| C4 | C1 | C2 | C3 | 0.3° | 0.1° |
| C4 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 1.4° | 0.0° |
| C1 | C4 | C5 | H5 | 178.6° | 179.9° |
| C4 | C1 | O7 | HO7 | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.3° | 0.0° |
| C1 | C2 | C3 | BR8 | 179.3° | 180.0° |
| C2 | C1 | C4 | C5 | 1.2° | 0.1° |
| C2 | C1 | C4 | H4 | 178.8° | 180.0° |
| C2 | C1 | O7 | HO7 | 0.9° | 89.8° |
| C2 | C3 | C6 | BR8 | 179.6° | 180.0° |
| C2 | C3 | C6 | C5 | 0.1° | 0.0° |
| C2 | C3 | C6 | H6 | 179.9° | 180.0° |
| H2 | C2 | C3 | C6 | 179.7° | 179.9° |
| H2 | C2 | C3 | BR8 | 0.7° | 0.0° |
| C3 | C6 | C5 | C4 | 0.8° | 0.0° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | H5 | 179.2° | 180.0° |
| BR8 | C3 | C6 | C5 | 179.5° | 180.0° |
| BR8 | C3 | C6 | H6 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| H4 | C4 | C5 | C6 | 178.6° | 179.9° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.8° | 0.1° |
