08B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C3 | sing | 1.89Å | 1.89Å | |
| O25 | N23 | sing | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| O24 | N23 | doub | 1.22Å | 1.22Å | |
| N23 | C18 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.46Å | |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C17 | N14 | sing | 1.39Å | 1.39Å | |
| C17 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C11 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N14 | C13 | sing | 1.47Å | 1.48Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C21 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C3 | C4 | 125.7° | 126.1° |
| BR | C3 | C2 | 126.4° | 126.1° |
| O25 | N23 | O24 | 118.4° | 120.0° |
| O25 | N23 | C18 | 121.1° | 120.0° |
| C4 | C3 | C2 | 107.9° | 107.8° |
| C3 | C4 | C5 | 106.5° | 107.1° |
| C3 | C4 | H4 | 126.7° | 126.4° |
| C3 | C2 | C1 | 126.4° | 125.6° |
| C3 | C2 | N6 | 108.9° | 108.8° |
| C4 | C5 | N6 | 108.2° | 107.5° |
| C4 | C5 | C8 | 127.1° | 126.3° |
| C5 | C4 | H4 | 126.8° | 126.5° |
| O24 | N23 | C18 | 120.4° | 120.0° |
| N23 | C18 | C19 | 119.2° | 120.4° |
| N23 | C18 | C17 | 122.8° | 120.5° |
| C1 | C2 | N6 | 124.8° | 125.6° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | N6 | C5 | 108.5° | 108.7° |
| C2 | N6 | H5 | 125.8° | 125.6° |
| C18 | C19 | C20 | 119.6° | 118.5° |
| C19 | C18 | C17 | 117.9° | 119.1° |
| C18 | C19 | H16 | 120.2° | 120.8° |
| C19 | C20 | C21 | 119.5° | 119.4° |
| C20 | C19 | H16 | 120.2° | 120.8° |
| C19 | C20 | H17 | 120.3° | 120.3° |
| C18 | C17 | N14 | 121.2° | 119.7° |
| C18 | C17 | N22 | 120.2° | 120.6° |
| N6 | C5 | C8 | 124.7° | 126.2° |
| C5 | N6 | H5 | 125.8° | 125.7° |
| C5 | C8 | N10 | 119.5° | 120.0° |
| C5 | C8 | O9 | 118.2° | 120.0° |
| C8 | N10 | C11 | 120.2° | 120.0° |
| N10 | C8 | O9 | 122.3° | 120.0° |
| C8 | N10 | H6 | 119.9° | 120.0° |
| N10 | C11 | C12 | 111.3° | 109.6° |
| N10 | C11 | C16 | 105.5° | 109.5° |
| C11 | N10 | H6 | 119.9° | 120.0° |
| N10 | C11 | H7 | 111.8° | 109.5° |
| C20 | C21 | N22 | 119.9° | 120.8° |
| C21 | C20 | H17 | 120.3° | 120.3° |
| C20 | C21 | H18 | 120.1° | 119.6° |
| C11 | C12 | C13 | 109.1° | 109.3° |
| C12 | C11 | C16 | 111.9° | 109.2° |
| C12 | C11 | H7 | 105.4° | 109.5° |
| C11 | C12 | H8 | 109.6° | 109.5° |
| C11 | C12 | H9 | 109.6° | 109.5° |
| C12 | C13 | N14 | 106.7° | 109.5° |
| C13 | C12 | H8 | 109.6° | 109.5° |
| C13 | C12 | H9 | 109.6° | 109.5° |
| C12 | C13 | H10 | 110.4° | 109.5° |
| C12 | C13 | H11 | 110.4° | 109.5° |
| N14 | C17 | N22 | 118.5° | 119.7° |
| C17 | N14 | C13 | 118.7° | 111.0° |
| C17 | N14 | C15 | 114.7° | 111.0° |
| C17 | N22 | C21 | 122.9° | 121.6° |
| C11 | C16 | C15 | 111.5° | 109.3° |
| C16 | C11 | H7 | 111.2° | 109.5° |
| C11 | C16 | H14 | 108.8° | 109.5° |
| C11 | C16 | H15 | 108.8° | 109.5° |
| C16 | C15 | N14 | 107.6° | 109.6° |
| C16 | C15 | H12 | 110.1° | 109.4° |
| C16 | C15 | H13 | 110.1° | 109.5° |
| C15 | C16 | H14 | 108.8° | 109.4° |
| C15 | C16 | H15 | 108.8° | 109.5° |
| C13 | N14 | C15 | 112.6° | 111.2° |
| N14 | C13 | H10 | 110.4° | 109.4° |
| N14 | C13 | H11 | 110.4° | 109.5° |
| N14 | C15 | H12 | 110.1° | 109.4° |
| N14 | C15 | H13 | 110.1° | 109.4° |
| N22 | C21 | H18 | 120.1° | 119.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.3° | 109.5° |
| H10 | C13 | H11 | 108.5° | 109.5° |
| H12 | C15 | H13 | 108.8° | 109.5° |
| H14 | C16 | H15 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C3 | C4 | C2 | 179.9° | 179.9° |
| BR | C3 | C4 | C5 | 179.2° | 180.0° |
| BR | C3 | C2 | C1 | 0.7° | 0.1° |
| BR | C3 | C2 | N6 | 179.5° | 179.8° |
| BR | C3 | C4 | H4 | 0.8° | 0.1° |
| O25 | N23 | O24 | C18 | 179.5° | 180.0° |
| O25 | N23 | C18 | C19 | 134.5° | 174.5° |
| O25 | N23 | C18 | C17 | 45.9° | 5.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C4 | C3 | C2 | N6 | 0.3° | 0.2° |
| C3 | C4 | C5 | N6 | 0.8° | 0.2° |
| C3 | C4 | C5 | C8 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | N6 | 179.7° | 179.7° |
| C3 | C2 | N6 | C5 | 0.2° | 0.4° |
| C3 | C2 | C1 | H1 | 90.1° | 89.7° |
| C3 | C2 | C1 | H2 | 149.8° | 30.3° |
| C3 | C2 | C1 | H3 | 29.9° | 150.3° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | N6 | H5 | 179.9° | 179.8° |
| C4 | C5 | N6 | C2 | 0.6° | 0.3° |
| C4 | C5 | N6 | C8 | 178.3° | 179.8° |
| C4 | C5 | C8 | N10 | 1.4° | 179.9° |
| C4 | C5 | C8 | O9 | 178.2° | 0.0° |
| C4 | C5 | N6 | H5 | 179.4° | 179.8° |
| O24 | N23 | C18 | C19 | 45.0° | 5.5° |
| O24 | N23 | C18 | C17 | 134.5° | 174.4° |
| N23 | C18 | C19 | C17 | 179.6° | 179.9° |
| N23 | C18 | C19 | C20 | 179.8° | 179.9° |
| N23 | C18 | C17 | N14 | 1.2° | 0.1° |
| N23 | C18 | C17 | N22 | 179.2° | 179.7° |
| N23 | C18 | C19 | H16 | 0.2° | 0.0° |
| C1 | C2 | N6 | C5 | 179.9° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | N6 | H5 | 0.1° | 0.1° |
| C2 | N6 | C5 | H5 | 180.0° | 179.8° |
| C2 | N6 | C5 | C8 | 178.9° | 179.8° |
| N6 | C2 | C1 | H1 | 90.1° | 90.0° |
| N6 | C2 | C1 | H2 | 29.9° | 150.0° |
| N6 | C2 | C1 | H3 | 149.9° | 30.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | N14 | 179.2° | 180.0° |
| C19 | C18 | C17 | N22 | 1.2° | 0.3° |
| C18 | C19 | C20 | H17 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C20 | C21 | H17 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 0.0° | 0.2° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C18 | C17 | N14 | N22 | 178.0° | 179.7° |
| C18 | C17 | N14 | C13 | 64.0° | 115.4° |
| C18 | C17 | N14 | C15 | 158.7° | 120.4° |
| C18 | C17 | N22 | C21 | 1.2° | 0.6° |
| C17 | C18 | C19 | H16 | 179.4° | 180.0° |
| N6 | C5 | C8 | N10 | 179.4° | 0.3° |
| N6 | C5 | C8 | O9 | 0.1° | 179.7° |
| N6 | C5 | C4 | H4 | 179.2° | 179.8° |
| C5 | C8 | N10 | O9 | 179.5° | 180.0° |
| C5 | C8 | N10 | C11 | 178.2° | 180.0° |
| C8 | C5 | C4 | H4 | 0.9° | 0.1° |
| C8 | C5 | N6 | H5 | 1.1° | 0.0° |
| C5 | C8 | N10 | H6 | 1.9° | 0.0° |
| C8 | N10 | C11 | H6 | 180.0° | 180.0° |
| C8 | N10 | C11 | C12 | 159.1° | 155.1° |
| C8 | N10 | C11 | C16 | 79.4° | 85.2° |
| C8 | N10 | C11 | H7 | 41.5° | 35.0° |
| N10 | C11 | C12 | C16 | 117.7° | 119.9° |
| N10 | C11 | C12 | H7 | 121.3° | 120.2° |
| N10 | C11 | C12 | C13 | 171.2° | 177.6° |
| N10 | C11 | C16 | H7 | 121.3° | 120.1° |
| N10 | C11 | C16 | C15 | 172.2° | 177.5° |
| C11 | N10 | C8 | O9 | 1.4° | 0.0° |
| N10 | C11 | C12 | H8 | 68.9° | 62.5° |
| N10 | C11 | C12 | H9 | 51.2° | 57.6° |
| N10 | C11 | C16 | H14 | 52.2° | 57.6° |
| N10 | C11 | C16 | H15 | 67.8° | 62.5° |
| C20 | C21 | N22 | C17 | 0.6° | 0.6° |
| C20 | C21 | N22 | H18 | 180.0° | 179.7° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 120.0° | 120.0° |
| C11 | C12 | C13 | H9 | 120.0° | 120.0° |
| C12 | C11 | C16 | H7 | 117.5° | 119.9° |
| C12 | C11 | C16 | C15 | 51.1° | 57.6° |
| C11 | C12 | C13 | N14 | 59.6° | 59.2° |
| C12 | C11 | N10 | H6 | 20.9° | 24.8° |
| C11 | C12 | H8 | H9 | 120.2° | 120.1° |
| C11 | C12 | C13 | H10 | 60.4° | 60.8° |
| C11 | C12 | C13 | H11 | 179.6° | 179.2° |
| C12 | C11 | C16 | H14 | 68.9° | 62.3° |
| C12 | C11 | C16 | H15 | 171.1° | 177.5° |
| C12 | C13 | N14 | C17 | 153.8° | 174.2° |
| C13 | C12 | C11 | C16 | 53.4° | 57.6° |
| C12 | C13 | N14 | H10 | 120.0° | 120.0° |
| C12 | C13 | N14 | H11 | 120.0° | 120.1° |
| C12 | C13 | N14 | C15 | 68.1° | 61.7° |
| C13 | C12 | C11 | H7 | 67.5° | 62.3° |
| C13 | C12 | H8 | H9 | 120.1° | 120.1° |
| C12 | C13 | H10 | H11 | 121.1° | 120.0° |
| C17 | N14 | C15 | C16 | 155.4° | 174.2° |
| C17 | N14 | C13 | C15 | 138.1° | 124.1° |
| N14 | C17 | N22 | C21 | 179.2° | 179.7° |
| C17 | N14 | C13 | H10 | 86.2° | 65.8° |
| C17 | N14 | C13 | H11 | 33.8° | 54.1° |
| C17 | N14 | C15 | H12 | 35.4° | 65.8° |
| C17 | N14 | C15 | H13 | 84.6° | 54.1° |
| N22 | C17 | N14 | C13 | 118.0° | 64.9° |
| N22 | C17 | N14 | C15 | 19.3° | 59.3° |
| C17 | N22 | C21 | H18 | 179.4° | 179.7° |
| C11 | C16 | C15 | H14 | 120.0° | 119.9° |
| C11 | C16 | C15 | H15 | 120.0° | 120.0° |
| C11 | C16 | C15 | N14 | 54.2° | 59.1° |
| C16 | C11 | N10 | H6 | 100.6° | 94.9° |
| C16 | C11 | C12 | H8 | 173.4° | 177.6° |
| C16 | C11 | C12 | H9 | 66.6° | 62.4° |
| C11 | C16 | C15 | H12 | 174.2° | 60.9° |
| C11 | C16 | C15 | H13 | 65.9° | 179.1° |
| C11 | C16 | H14 | H15 | 119.2° | 120.1° |
| C16 | C15 | N14 | C13 | 64.8° | 61.7° |
| C16 | C15 | N14 | H12 | 120.0° | 119.9° |
| C16 | C15 | N14 | H13 | 120.0° | 120.1° |
| C15 | C16 | C11 | H7 | 66.5° | 62.4° |
| C16 | C15 | H12 | H13 | 120.8° | 120.0° |
| C15 | C16 | H14 | H15 | 119.1° | 120.1° |
| N14 | C13 | C12 | H8 | 179.6° | 179.1° |
| N14 | C13 | C12 | H9 | 60.4° | 60.8° |
| N14 | C13 | H10 | H11 | 121.2° | 119.9° |
| C13 | N14 | C15 | H12 | 175.3° | 58.3° |
| C13 | N14 | C15 | H13 | 55.3° | 178.3° |
| C15 | N14 | C13 | H10 | 51.9° | 58.3° |
| C15 | N14 | C13 | H11 | 172.0° | 178.2° |
| N14 | C15 | H12 | H13 | 120.8° | 120.0° |
| N14 | C15 | C16 | H14 | 65.9° | 60.9° |
| N14 | C15 | C16 | H15 | 174.2° | 179.1° |
| O9 | C8 | N10 | H6 | 178.6° | 180.0° |
| N22 | C21 | C20 | H17 | 180.0° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H6 | N10 | C11 | H7 | 138.5° | 145.0° |
| H7 | C11 | C12 | H8 | 52.5° | 57.7° |
| H7 | C11 | C12 | H9 | 172.5° | 177.7° |
| H7 | C11 | C16 | H14 | 173.5° | 177.7° |
| H7 | C11 | C16 | H15 | 53.5° | 57.6° |
| H8 | C12 | C13 | H10 | 59.6° | 59.2° |
| H8 | C12 | C13 | H11 | 60.4° | 60.8° |
| H9 | C12 | C13 | H10 | 179.6° | 179.3° |
| H9 | C12 | C13 | H11 | 59.6° | 59.2° |
| H12 | C15 | C16 | H14 | 54.1° | 179.2° |
| H12 | C15 | C16 | H15 | 65.8° | 59.1° |
| H13 | C15 | C16 | H14 | 174.1° | 59.2° |
| H13 | C15 | C16 | H15 | 54.2° | 60.9° |
| H16 | C19 | C20 | H17 | 0.0° | 0.1° |
| H17 | C20 | C21 | H18 | 0.0° | 0.1° |
