BR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C1 | sing | 1.89Å | 1.90Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.40Å | |
| C7 | N1 | doub | 1.30Å | 1.27Å | |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | N2 | sing | 1.38Å | 1.34Å | |
| C12 | N3 | doub | 1.30Å | 1.26Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C1 | C2 | 120.1° | 119.9° |
| BR | C1 | C4 | 119.4° | 119.8° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | C4 | 120.5° | 120.3° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | C6 | 119.5° | 119.9° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.1° |
| C1 | C4 | C5 | 119.8° | 120.2° |
| C1 | C4 | H4 | 120.1° | 120.0° |
| C3 | C6 | C5 | 120.5° | 119.7° |
| C3 | C6 | N1 | 122.5° | 120.2° |
| C6 | C3 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | N1 | 117.0° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | N1 | C7 | 125.3° | 120.0° |
| N1 | C7 | C8 | 113.1° | 120.0° |
| N1 | C7 | H7 | 123.4° | 120.1° |
| C7 | C8 | C14 | 119.7° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H7 | 123.5° | 119.9° |
| C14 | C8 | C9 | 120.4° | 119.9° |
| C8 | C14 | C13 | 119.0° | 120.0° |
| C8 | C14 | H14 | 120.5° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C14 | C13 | C11 | 121.0° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.0° |
| C13 | C11 | C10 | 119.8° | 120.1° |
| C13 | C11 | C12 | 120.1° | 120.0° |
| C11 | C13 | H13 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C11 | C12 | N2 | 120.1° | 120.0° |
| C11 | C12 | N3 | 120.0° | 120.0° |
| N2 | C12 | N3 | 119.9° | 120.0° |
| C12 | N2 | HN2 | 120.0° | 120.0° |
| C12 | N2 | HN2A | 120.0° | 120.0° |
| C12 | N3 | HN3 | 112.0° | 120.0° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C1 | C2 | C4 | 179.8° | 179.7° |
| BR | C1 | C2 | C3 | 179.5° | 180.0° |
| BR | C1 | C4 | C5 | 179.4° | 180.0° |
| BR | C1 | C2 | H2 | 0.5° | 0.0° |
| BR | C1 | C4 | H4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.5° | 0.1° |
| C2 | C1 | C4 | C5 | 0.8° | 0.3° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C4 | H4 | 179.2° | 179.7° |
| C3 | C2 | C1 | C4 | 0.6° | 0.3° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.5° | 0.2° |
| C2 | C3 | C6 | N1 | 179.9° | 180.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.8° | 0.0° |
| C4 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C6 | C5 | C4 | 0.6° | 0.2° |
| C3 | C6 | C5 | N1 | 179.4° | 179.8° |
| C3 | C6 | N1 | C7 | 50.6° | 135.0° |
| C6 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C6 | C5 | H5 | 179.4° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C7 | 128.8° | 44.7° |
| C5 | C6 | C3 | H3 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C6 | N1 | C7 | C8 | 178.1° | 179.9° |
| N1 | C6 | C3 | H3 | 0.1° | 0.1° |
| N1 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | N1 | C7 | H7 | 1.9° | 0.0° |
| N1 | C7 | C8 | H7 | 180.0° | 180.0° |
| N1 | C7 | C8 | C14 | 120.9° | 180.0° |
| N1 | C7 | C8 | C9 | 56.9° | 0.3° |
| C7 | C8 | C14 | C9 | 177.8° | 179.8° |
| C7 | C8 | C14 | C13 | 178.3° | 179.7° |
| C7 | C8 | C9 | C10 | 178.3° | 180.0° |
| C7 | C8 | C9 | H9 | 1.7° | 0.0° |
| C7 | C8 | C14 | H14 | 1.7° | 0.1° |
| C8 | C14 | C13 | H14 | 180.0° | 179.8° |
| C14 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C14 | C13 | C11 | 0.1° | 0.5° |
| C14 | C8 | C7 | H7 | 59.1° | 0.1° |
| C14 | C8 | C9 | H9 | 179.5° | 179.8° |
| C8 | C14 | C13 | H13 | 179.9° | 179.8° |
| C9 | C8 | C14 | C13 | 0.5° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C7 | H7 | 123.1° | 179.7° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C8 | C14 | H14 | 179.5° | 179.7° |
| C14 | C13 | C11 | H13 | 180.0° | 179.7° |
| C14 | C13 | C11 | C10 | 0.6° | 0.2° |
| C14 | C13 | C11 | C12 | 179.8° | 179.7° |
| C9 | C10 | C11 | C13 | 0.6° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C13 | C11 | C10 | C12 | 179.5° | 179.9° |
| C13 | C11 | C12 | N2 | 5.5° | 0.0° |
| C13 | C11 | C12 | N3 | 176.0° | 180.0° |
| C13 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C13 | C14 | H14 | 179.9° | 179.7° |
| C10 | C11 | C12 | N2 | 174.0° | 180.0° |
| C10 | C11 | C12 | N3 | 4.5° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C13 | H13 | 179.4° | 180.0° |
| C11 | C12 | N2 | N3 | 178.5° | 180.0° |
| C11 | C12 | N2 | HN2 | 178.6° | 0.0° |
| C11 | C12 | N2 | HN2A | 1.5° | 180.0° |
| C11 | C12 | N3 | HN3 | 178.5° | 180.0° |
| C12 | C11 | C10 | H10 | 0.2° | 0.1° |
| C12 | C11 | C13 | H13 | 0.2° | 0.0° |
| C12 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| N2 | C12 | N3 | HN3 | 0.0° | 0.0° |
| N3 | C12 | N2 | HN2 | 0.0° | 180.0° |
| N3 | C12 | N2 | HN2A | 180.0° | 0.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
