2B4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.38Å | |
| C3 | BR1 | sing | 1.89Å | 1.89Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C9 | O11 | sing | 1.34Å | 1.30Å | |
| C12 | C8 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | O14 | sing | 1.34Å | 1.29Å | |
| C8 | O7 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C1 | C6 | O7 | 119.0° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C5 | C4 | C3 | 118.4° | 120.1° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C5 | C6 | O7 | 120.3° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.1° |
| C2 | C3 | BR1 | 117.5° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C4 | C3 | BR1 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C6 | O7 | C8 | 118.9° | 117.0° |
| C8 | C9 | O10 | 122.9° | 120.1° |
| C8 | C9 | O11 | 112.2° | 120.0° |
| C9 | C8 | C12 | 111.1° | 109.5° |
| C9 | C8 | O7 | 108.1° | 109.5° |
| C9 | C8 | H8 | 110.1° | 109.5° |
| O10 | C9 | O11 | 124.8° | 119.9° |
| C9 | O11 | H11 | 109.5° | 117.0° |
| C8 | C12 | O13 | 121.5° | 120.0° |
| C8 | C12 | O14 | 113.7° | 120.0° |
| C12 | C8 | O7 | 106.3° | 109.5° |
| C12 | C8 | H8 | 110.1° | 109.5° |
| O13 | C12 | O14 | 124.8° | 120.0° |
| C12 | O14 | H14 | 109.5° | 117.0° |
| O7 | C8 | H8 | 111.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | O7 | 179.3° | 180.0° |
| C1 | C2 | C3 | BR1 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | O7 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | O7 | C8 | 7.4° | 5.5° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | O7 | 179.1° | 180.0° |
| C5 | C4 | C3 | BR1 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C6 | O7 | C8 | 173.2° | 174.6° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C2 | C3 | C4 | BR1 | 179.4° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C6 | O7 | C8 | C9 | 176.1° | 155.3° |
| C6 | O7 | C8 | C12 | 56.8° | 84.7° |
| O7 | C6 | C1 | H1 | 0.7° | 0.2° |
| O7 | C6 | C5 | H5 | 0.9° | 0.0° |
| C6 | O7 | C8 | H8 | 63.0° | 35.3° |
| BR1 | C3 | C2 | H2 | 0.8° | 0.0° |
| BR1 | C3 | C4 | H4 | 0.5° | 0.1° |
| C8 | C9 | O10 | O11 | 179.2° | 180.0° |
| C9 | C8 | C12 | O7 | 117.3° | 120.0° |
| C9 | C8 | C12 | H8 | 122.3° | 120.0° |
| C9 | C8 | C12 | O13 | 90.6° | 114.9° |
| C9 | C8 | C12 | O14 | 91.2° | 65.0° |
| C9 | C8 | O7 | H8 | 120.9° | 120.0° |
| C8 | C9 | O11 | H11 | 179.2° | 180.0° |
| O10 | C9 | C8 | C12 | 43.4° | 115.0° |
| O10 | C9 | C8 | O7 | 159.6° | 5.0° |
| O10 | C9 | C8 | H8 | 78.9° | 125.0° |
| O10 | C9 | O11 | H11 | 0.0° | 0.1° |
| O11 | C9 | C8 | C12 | 135.9° | 65.0° |
| O11 | C9 | C8 | O7 | 19.7° | 175.0° |
| O11 | C9 | C8 | H8 | 101.8° | 55.0° |
| C8 | C12 | O13 | O14 | 178.0° | 179.9° |
| C12 | C8 | O7 | H8 | 119.8° | 120.0° |
| C8 | C12 | O14 | H14 | 178.1° | 180.0° |
| O13 | C12 | C8 | O7 | 26.7° | 5.1° |
| O13 | C12 | C8 | H8 | 147.1° | 125.0° |
| O13 | C12 | O14 | H14 | 0.0° | 0.1° |
| O14 | C12 | C8 | O7 | 151.5° | 175.0° |
| O14 | C12 | C8 | H8 | 31.1° | 55.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H5 | C5 | C4 | H4 | 0.3° | 0.1° |
