LEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C12 | sing | 1.89Å | 1.90Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.47Å | 1.56Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | F | sing | 1.40Å | 1.33Å | |
| C7 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C12 | C11 | 119.0° | 119.7° |
| BR | C12 | C13 | 118.8° | 119.7° |
| C12 | C11 | C10 | 119.7° | 120.3° |
| C11 | C12 | C13 | 122.2° | 120.5° |
| C12 | C11 | H5 | 120.2° | 119.9° |
| C11 | C10 | C9 | 119.8° | 119.8° |
| C11 | C10 | H4 | 120.1° | 120.1° |
| C10 | C11 | H5 | 120.2° | 119.9° |
| C12 | C13 | C8 | 117.5° | 120.0° |
| C12 | C13 | H6 | 121.2° | 119.9° |
| C10 | C9 | C8 | 119.0° | 120.0° |
| C10 | C9 | C14 | 134.5° | 133.6° |
| C9 | C10 | H4 | 120.1° | 120.1° |
| C13 | C8 | C9 | 121.9° | 119.4° |
| C13 | C8 | N1 | 129.0° | 132.3° |
| C8 | C13 | H6 | 121.3° | 120.0° |
| C8 | C9 | C14 | 106.5° | 106.5° |
| C9 | C8 | N1 | 109.2° | 108.4° |
| C9 | C14 | C15 | 134.5° | 133.4° |
| C9 | C14 | C5 | 106.5° | 106.5° |
| C8 | N1 | C5 | 108.6° | 110.3° |
| C8 | N1 | C6 | 125.4° | 124.9° |
| C15 | C14 | C5 | 118.9° | 120.0° |
| C14 | C15 | C2 | 120.6° | 119.8° |
| C14 | C15 | H7 | 119.7° | 120.2° |
| C14 | C5 | N1 | 109.1° | 108.4° |
| C14 | C5 | C4 | 121.2° | 119.3° |
| C15 | C2 | C1 | 120.4° | 119.9° |
| C15 | C2 | C3 | 119.1° | 120.2° |
| C2 | C15 | H7 | 119.7° | 120.1° |
| F1 | C7 | C6 | 112.6° | 109.4° |
| F1 | C7 | F | 106.3° | 109.5° |
| F1 | C7 | F2 | 107.3° | 109.5° |
| C5 | N1 | C6 | 126.0° | 124.9° |
| N1 | C5 | C4 | 129.6° | 132.3° |
| N1 | C6 | C7 | 111.2° | 109.5° |
| N1 | C6 | H2 | 109.0° | 109.5° |
| N1 | C6 | H3 | 109.0° | 109.5° |
| C5 | C4 | C3 | 118.6° | 120.1° |
| C5 | C4 | H1 | 120.7° | 119.9° |
| C | N | C1 | 113.1° | 111.0° |
| C | N | H11 | 108.5° | 110.9° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| N | C1 | C2 | 107.1° | 109.5° |
| N | C1 | H9 | 110.1° | 109.4° |
| N | C1 | H10 | 110.1° | 109.5° |
| C1 | N | H11 | 108.6° | 111.0° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | H9 | 110.1° | 109.5° |
| C2 | C1 | H10 | 110.0° | 109.5° |
| C2 | C3 | C4 | 121.5° | 120.6° |
| C2 | C3 | H8 | 119.2° | 119.7° |
| C6 | C7 | F | 112.7° | 109.5° |
| C6 | C7 | F2 | 111.3° | 109.5° |
| C7 | C6 | H2 | 109.0° | 109.4° |
| C7 | C6 | H3 | 109.0° | 109.5° |
| F | C7 | F2 | 106.3° | 109.5° |
| C3 | C4 | H1 | 120.7° | 120.0° |
| C4 | C3 | H8 | 119.3° | 119.7° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C12 | C11 | C13 | 178.6° | 180.0° |
| BR | C12 | C11 | C10 | 177.6° | 180.0° |
| BR | C12 | C13 | C8 | 177.9° | 180.0° |
| BR | C12 | C11 | H5 | 2.4° | 0.0° |
| BR | C12 | C13 | H6 | 2.2° | 0.1° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C13 | C8 | 0.7° | 0.0° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C11 | C10 | C9 | C14 | 179.7° | 180.0° |
| C12 | C13 | C8 | H6 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.1° | 0.0° |
| C12 | C13 | C8 | N1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H5 | 179.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.7° | 0.0° |
| C10 | C9 | C8 | C14 | 179.5° | 180.0° |
| C10 | C9 | C8 | N1 | 179.1° | 180.0° |
| C10 | C9 | C14 | C15 | 1.8° | 0.0° |
| C10 | C9 | C14 | C5 | 179.1° | 180.0° |
| C9 | C10 | C11 | H5 | 179.6° | 179.9° |
| C13 | C8 | C9 | N1 | 179.8° | 180.0° |
| C13 | C8 | C9 | C14 | 179.8° | 180.0° |
| C13 | C8 | N1 | C5 | 179.8° | 179.9° |
| C13 | C8 | N1 | C6 | 1.3° | 0.0° |
| C8 | C9 | C14 | C15 | 178.9° | 180.0° |
| C8 | C9 | C14 | C5 | 0.2° | 0.0° |
| C9 | C8 | N1 | C5 | 0.4° | 0.0° |
| C9 | C8 | N1 | C6 | 178.5° | 179.9° |
| C8 | C9 | C10 | H4 | 179.5° | 180.0° |
| C9 | C8 | C13 | H6 | 179.9° | 180.0° |
| C14 | C9 | C8 | N1 | 0.4° | 0.0° |
| C9 | C14 | C15 | C5 | 179.0° | 180.0° |
| C9 | C14 | C15 | C2 | 179.0° | 180.0° |
| C9 | C14 | C5 | N1 | 0.0° | 0.0° |
| C9 | C14 | C5 | C4 | 179.6° | 180.0° |
| C14 | C9 | C10 | H4 | 0.3° | 0.0° |
| C9 | C14 | C15 | H7 | 1.0° | 0.0° |
| C8 | N1 | C5 | C14 | 0.2° | 0.0° |
| C8 | N1 | C5 | C6 | 178.9° | 179.9° |
| C8 | N1 | C5 | C4 | 179.4° | 180.0° |
| C8 | N1 | C6 | C7 | 92.8° | 89.9° |
| C8 | N1 | C6 | H2 | 146.9° | 30.1° |
| C8 | N1 | C6 | H3 | 27.4° | 150.0° |
| N1 | C8 | C13 | H6 | 0.4° | 0.1° |
| C14 | C15 | C2 | H7 | 180.0° | 180.0° |
| C15 | C14 | C5 | N1 | 179.3° | 180.0° |
| C15 | C14 | C5 | C4 | 0.4° | 0.0° |
| C14 | C15 | C2 | C1 | 179.3° | 180.0° |
| C14 | C15 | C2 | C3 | 0.4° | 0.0° |
| C5 | C14 | C15 | C2 | 0.0° | 0.0° |
| C14 | C5 | N1 | C4 | 179.6° | 180.0° |
| C14 | C5 | N1 | C6 | 178.6° | 179.9° |
| C14 | C5 | C4 | C3 | 0.4° | 0.0° |
| C14 | C5 | C4 | H1 | 179.6° | 179.7° |
| C5 | C14 | C15 | H7 | 180.0° | 180.0° |
| C15 | C2 | C1 | N | 91.6° | 90.0° |
| C15 | C2 | C1 | C3 | 179.7° | 180.0° |
| C15 | C2 | C3 | C4 | 0.4° | 0.1° |
| C15 | C2 | C3 | H8 | 179.6° | 179.7° |
| C15 | C2 | C1 | H9 | 148.8° | 150.0° |
| C15 | C2 | C1 | H10 | 28.0° | 30.0° |
| F1 | C7 | C6 | N1 | 50.3° | 60.0° |
| F1 | C7 | C6 | F | 120.2° | 120.0° |
| F1 | C7 | C6 | F2 | 120.5° | 120.0° |
| F1 | C7 | F | F2 | 114.2° | 120.0° |
| F1 | C7 | C6 | H2 | 170.5° | 180.0° |
| F1 | C7 | C6 | H3 | 70.0° | 60.1° |
| C5 | N1 | C6 | C7 | 88.5° | 90.0° |
| N1 | C5 | C4 | C3 | 179.2° | 180.0° |
| N1 | C5 | C4 | H1 | 0.8° | 0.3° |
| C5 | N1 | C6 | H2 | 31.8° | 150.0° |
| C5 | N1 | C6 | H3 | 151.3° | 30.1° |
| C6 | N1 | C5 | C4 | 1.8° | 0.1° |
| N1 | C6 | C7 | H2 | 120.3° | 120.0° |
| N1 | C6 | C7 | H3 | 120.2° | 120.1° |
| N1 | C6 | C7 | F | 69.9° | 60.0° |
| N1 | C6 | C7 | F2 | 170.8° | 180.0° |
| N1 | C6 | H2 | H3 | 119.2° | 120.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | H8 | 180.0° | 179.7° |
| C | N | C1 | H11 | 120.5° | 123.9° |
| C | N | C1 | C2 | 178.1° | 180.0° |
| C | N | C1 | H9 | 58.5° | 60.0° |
| C | N | C1 | H10 | 62.4° | 60.0° |
| N | C | H13 | H14 | 120.0° | 119.9° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C1 | C2 | H9 | 119.6° | 120.0° |
| N | C1 | C2 | H10 | 119.6° | 120.0° |
| N | C1 | C2 | C3 | 88.0° | 90.0° |
| N | C1 | H9 | H10 | 121.1° | 120.0° |
| C1 | N | C | H13 | 180.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 60.0° |
| C1 | N | C | H15 | 60.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C15 | H7 | 0.7° | 0.0° |
| C1 | C2 | C3 | H8 | 0.7° | 0.3° |
| C2 | C1 | H9 | H10 | 121.1° | 120.0° |
| C2 | C1 | N | H11 | 61.4° | 56.1° |
| C2 | C3 | C4 | H8 | 180.0° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C15 | H7 | 179.6° | 179.9° |
| C3 | C2 | C1 | H9 | 31.6° | 29.9° |
| C3 | C2 | C1 | H10 | 152.3° | 150.0° |
| C6 | C7 | F | F2 | 122.1° | 120.0° |
| C7 | C6 | H2 | H3 | 119.2° | 120.0° |
| F | C7 | C6 | H2 | 50.3° | 60.0° |
| F | C7 | C6 | H3 | 169.8° | 179.9° |
| F2 | C7 | C6 | H2 | 69.0° | 60.0° |
| F2 | C7 | C6 | H3 | 50.5° | 59.9° |
| H1 | C4 | C3 | H8 | 0.0° | 0.0° |
| H4 | C10 | C11 | H5 | 0.4° | 0.0° |
| H9 | C1 | N | H11 | 179.0° | 63.9° |
| H10 | C1 | N | H11 | 58.2° | 176.1° |
| H11 | N | C | H13 | 59.4° | 64.0° |
| H11 | N | C | H14 | 60.5° | 176.0° |
| H11 | N | C | H15 | 179.4° | 56.0° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
