A1BJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR7 | C6 | sing | 1.89Å | 1.90Å | |
| CL9 | C8 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O14 | sing | 1.34Å | 1.24Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR7 | C6 | C8 | 121.1° | 120.0° |
| BR7 | C6 | C5 | 118.6° | 120.0° |
| CL9 | C8 | C6 | 121.8° | 120.0° |
| CL9 | C8 | C10 | 118.4° | 120.0° |
| C12 | C13 | C3 | 60.1° | 60.0° |
| C13 | C12 | C3 | 60.1° | 60.0° |
| C13 | C12 | H12A | 120.0° | 117.5° |
| C13 | C12 | H12B | 120.0° | 117.5° |
| C12 | C13 | H13B | 120.0° | 117.5° |
| C12 | C13 | H13A | 120.0° | 117.5° |
| C13 | C3 | C12 | 59.8° | 60.0° |
| C13 | C3 | C4 | 118.4° | 117.5° |
| C13 | C3 | C2 | 115.8° | 117.5° |
| C3 | C13 | H13B | 120.0° | 117.5° |
| C3 | C13 | H13A | 120.0° | 117.5° |
| C8 | C6 | C5 | 120.3° | 120.0° |
| C6 | C8 | C10 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C8 | C10 | C11 | 120.0° | 120.0° |
| C8 | C10 | H10 | 120.0° | 120.0° |
| C5 | C4 | C11 | 118.7° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C10 | C11 | C4 | 120.8° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| C12 | C3 | C4 | 118.6° | 117.5° |
| C12 | C3 | C2 | 116.3° | 117.5° |
| C3 | C12 | H12A | 120.0° | 117.5° |
| C3 | C12 | H12B | 120.0° | 117.5° |
| C11 | C4 | C3 | 120.6° | 120.0° |
| C4 | C11 | H11 | 119.6° | 120.0° |
| C4 | C3 | C2 | 116.1° | 115.6° |
| C3 | C2 | O1 | 116.4° | 120.0° |
| C3 | C2 | O14 | 117.5° | 120.0° |
| O1 | C2 | O14 | 126.1° | 120.0° |
| C2 | O14 | H1 | 109.5° | 117.0° |
| H12A | C12 | H12B | 109.5° | 115.5° |
| H13B | C13 | H13A | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR7 | C6 | C8 | CL9 | 0.2° | 0.4° |
| BR7 | C6 | C8 | C5 | 180.0° | 179.6° |
| BR7 | C6 | C8 | C10 | 179.9° | 179.7° |
| BR7 | C6 | C5 | C4 | 179.9° | 179.7° |
| BR7 | C6 | C5 | H5 | 0.0° | 0.3° |
| CL9 | C8 | C6 | C10 | 179.9° | 179.9° |
| CL9 | C8 | C6 | C5 | 179.9° | 180.0° |
| CL9 | C8 | C10 | C11 | 179.9° | 180.0° |
| CL9 | C8 | C10 | H10 | 0.0° | 0.0° |
| C12 | C13 | C3 | H13B | 109.5° | 107.5° |
| C12 | C13 | C3 | H13A | 109.5° | 107.5° |
| C13 | C12 | C3 | H12A | 109.5° | 107.5° |
| C13 | C12 | C3 | H12B | 109.5° | 107.6° |
| C13 | C12 | C3 | C4 | 108.1° | 107.5° |
| C12 | C13 | C3 | C2 | 106.8° | 107.5° |
| C13 | C12 | H12A | H12B | 144.7° | 145.7° |
| C12 | C13 | H13B | H13A | 144.7° | 145.7° |
| C13 | C3 | C4 | C5 | 74.6° | 68.7° |
| C13 | C3 | C4 | C11 | 103.2° | 111.3° |
| C13 | C3 | C4 | C2 | 144.8° | 145.7° |
| C13 | C3 | C2 | O1 | 30.8° | 68.6° |
| C13 | C3 | C2 | O14 | 149.0° | 111.4° |
| C3 | C13 | H13B | H13A | 144.7° | 145.7° |
| C8 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C8 | C10 | C11 | 0.0° | 0.1° |
| C6 | C8 | C10 | H10 | 180.0° | 179.9° |
| C8 | C6 | C5 | H5 | 180.0° | 179.9° |
| C5 | C6 | C8 | C10 | 0.0° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C11 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 177.9° | 180.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C4 | 0.1° | 0.0° |
| C8 | C10 | C11 | H11 | 179.9° | 179.9° |
| C5 | C4 | C11 | C10 | 0.1° | 0.0° |
| C5 | C4 | C3 | C12 | 143.8° | 0.1° |
| C5 | C4 | C11 | C3 | 177.9° | 180.0° |
| C5 | C4 | C3 | C2 | 70.1° | 145.6° |
| C5 | C4 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C4 | H11 | 180.0° | 180.0° |
| C10 | C11 | C4 | C3 | 177.9° | 180.0° |
| C12 | C3 | C4 | C11 | 34.1° | 179.9° |
| C12 | C3 | C4 | C2 | 146.1° | 145.7° |
| C12 | C3 | C2 | O1 | 98.2° | 0.0° |
| C12 | C3 | C2 | O14 | 81.6° | 180.0° |
| C3 | C12 | H12A | H12B | 144.7° | 145.6° |
| C11 | C4 | C3 | C2 | 112.0° | 34.4° |
| C4 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 114.9° | 145.6° |
| C4 | C3 | C2 | O14 | 65.3° | 34.3° |
| C4 | C3 | C12 | H12A | 142.5° | 0.0° |
| C4 | C3 | C12 | H12B | 1.4° | 145.0° |
| C3 | C4 | C11 | H11 | 2.2° | 0.0° |
| C4 | C3 | C13 | H13B | 1.2° | 145.1° |
| C4 | C3 | C13 | H13A | 142.2° | 0.1° |
| C3 | C4 | C5 | H5 | 2.1° | 0.0° |
| C3 | C2 | O1 | O14 | 179.8° | 180.0° |
| C2 | C3 | C12 | H12A | 3.5° | 145.0° |
| C2 | C3 | C12 | H12B | 144.6° | 0.1° |
| C2 | C3 | C13 | H13B | 143.7° | 0.0° |
| C2 | C3 | C13 | H13A | 2.7° | 145.0° |
| C3 | C2 | O14 | H1 | 179.8° | 180.0° |
| O1 | C2 | O14 | H1 | 0.0° | 0.0° |
| H12A | C12 | C13 | H13B | 141.0° | 145.0° |
| H12A | C12 | C13 | H13A | 0.0° | 0.0° |
| H12B | C12 | C13 | H13B | 0.0° | 0.1° |
| H12B | C12 | C13 | H13A | 141.0° | 145.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
