06B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| O3 | C2 | sing | 1.35Å | 1.25Å | |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| O13 | C12 | sing | 1.36Å | 1.37Å | |
| C4 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| O6 | C5 | sing | 1.36Å | 1.38Å | |
| C12 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | BR | sing | 1.89Å | 1.89Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 122.1° | 120.0° |
| O1 | C2 | C4 | 119.0° | 120.0° |
| O3 | C2 | C4 | 118.9° | 119.9° |
| C2 | O3 | H4 | 109.5° | 117.0° |
| C2 | C4 | C12 | 117.8° | 120.2° |
| C2 | C4 | C5 | 121.7° | 120.2° |
| C14 | O13 | C12 | 119.4° | 117.0° |
| O13 | C14 | H1 | 109.5° | 109.5° |
| O13 | C14 | H2 | 109.5° | 109.4° |
| O13 | C14 | H3 | 109.5° | 109.5° |
| O13 | C12 | C4 | 119.8° | 120.1° |
| O13 | C12 | C10 | 120.2° | 120.1° |
| C12 | C4 | C5 | 120.5° | 119.6° |
| C4 | C12 | C10 | 120.0° | 119.7° |
| C4 | C5 | O6 | 119.0° | 120.2° |
| C4 | C5 | C8 | 119.4° | 119.7° |
| C7 | O6 | C5 | 122.8° | 117.0° |
| O6 | C7 | H7 | 109.5° | 109.5° |
| O6 | C7 | H8 | 109.4° | 109.5° |
| O6 | C7 | H9 | 109.5° | 109.5° |
| O6 | C5 | C8 | 121.6° | 120.1° |
| C12 | C10 | BR | 119.2° | 119.9° |
| C12 | C10 | C9 | 120.4° | 120.2° |
| C5 | C8 | C9 | 119.9° | 120.3° |
| C5 | C8 | H6 | 120.1° | 119.9° |
| BR | C10 | C9 | 120.5° | 119.9° |
| C10 | C9 | C8 | 119.8° | 120.5° |
| C10 | C9 | H5 | 120.1° | 119.7° |
| C8 | C9 | H5 | 120.1° | 119.8° |
| C9 | C8 | H6 | 120.1° | 119.8° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 178.5° | 180.0° |
| O1 | C2 | C4 | C12 | 89.0° | 90.0° |
| O1 | C2 | C4 | C5 | 91.0° | 89.9° |
| O1 | C2 | O3 | H4 | 0.0° | 0.0° |
| O3 | C2 | C4 | C12 | 89.6° | 90.0° |
| O3 | C2 | C4 | C5 | 90.5° | 90.1° |
| C2 | C4 | C12 | O13 | 0.2° | 0.0° |
| C2 | C4 | C12 | C5 | 179.9° | 179.9° |
| C2 | C4 | C5 | O6 | 0.2° | 0.1° |
| C2 | C4 | C12 | C10 | 179.9° | 179.9° |
| C2 | C4 | C5 | C8 | 179.8° | 179.7° |
| C4 | C2 | O3 | H4 | 178.5° | 180.0° |
| C14 | O13 | C12 | C4 | 98.1° | 90.0° |
| C14 | O13 | C12 | C10 | 81.6° | 90.0° |
| O13 | C14 | H1 | H2 | 120.0° | 119.9° |
| O13 | C14 | H1 | H3 | 120.0° | 120.1° |
| O13 | C14 | H2 | H3 | 120.0° | 120.0° |
| O13 | C12 | C4 | C10 | 179.7° | 180.0° |
| O13 | C12 | C4 | C5 | 179.8° | 180.0° |
| O13 | C12 | C10 | BR | 0.0° | 0.0° |
| O13 | C12 | C10 | C9 | 180.0° | 179.7° |
| C12 | O13 | C14 | H1 | 180.0° | 180.0° |
| C12 | O13 | C14 | H2 | 60.0° | 60.0° |
| C12 | O13 | C14 | H3 | 60.0° | 59.9° |
| C12 | C4 | C5 | O6 | 179.7° | 180.0° |
| C12 | C4 | C5 | C8 | 0.2° | 0.2° |
| C4 | C12 | C10 | BR | 179.7° | 180.0° |
| C4 | C12 | C10 | C9 | 0.3° | 0.3° |
| C4 | C5 | O6 | C7 | 162.6° | 180.0° |
| C4 | C5 | O6 | C8 | 179.6° | 179.8° |
| C5 | C4 | C12 | C10 | 0.1° | 0.0° |
| C4 | C5 | C8 | C9 | 0.3° | 0.3° |
| C4 | C5 | C8 | H6 | 179.7° | 179.8° |
| C7 | O6 | C5 | C8 | 17.0° | 0.3° |
| O6 | C7 | H7 | H8 | 120.0° | 120.0° |
| O6 | C7 | H7 | H9 | 120.0° | 120.0° |
| O6 | C7 | H8 | H9 | 120.0° | 120.0° |
| O6 | C5 | C8 | C9 | 179.8° | 179.9° |
| O6 | C5 | C8 | H6 | 0.2° | 0.0° |
| C5 | O6 | C7 | H7 | 180.0° | 60.0° |
| C5 | O6 | C7 | H8 | 60.0° | 60.0° |
| C5 | O6 | C7 | H9 | 60.0° | 180.0° |
| C12 | C10 | BR | C9 | 180.0° | 179.8° |
| C12 | C10 | C9 | C8 | 0.2° | 0.2° |
| C12 | C10 | C9 | H5 | 179.8° | 179.7° |
| C5 | C8 | C9 | C10 | 0.1° | 0.1° |
| C5 | C8 | C9 | H6 | 180.0° | 179.9° |
| C5 | C8 | C9 | H5 | 179.9° | 180.0° |
| BR | C10 | C9 | C8 | 179.8° | 180.0° |
| BR | C10 | C9 | H5 | 0.2° | 0.0° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| H1 | C14 | H2 | H3 | 119.9° | 120.1° |
| H5 | C9 | C8 | H6 | 0.1° | 0.1° |
| H7 | C7 | H8 | H9 | 120.0° | 119.9° |
