I45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | F21 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | F22 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O8 | sing | 1.43Å | 1.46Å | |
| O8 | C9 | sing | 1.35Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.36Å | |
| C9 | C14 | sing | 1.41Å | 1.43Å | |
| C10 | C11 | sing | 1.40Å | 1.48Å | |
| C10 | BR23 | sing | 1.89Å | 1.84Å | |
| C11 | N12 | sing | 1.35Å | 1.39Å | |
| C11 | O24 | doub | 1.22Å | 1.22Å | |
| N12 | C13 | sing | 1.36Å | 1.39Å | |
| N12 | C15 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | doub | 1.35Å | 1.34Å | |
| C13 | C25 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C26 | sing | 1.48Å | 1.47Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C30 | sing | 1.51Å | 1.49Å | |
| C26 | O27 | doub | 1.22Å | 1.22Å | |
| C26 | N28 | sing | 1.35Å | 1.39Å | |
| N28 | C29 | sing | 1.47Å | 1.44Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.6° | 120.0° |
| C2 | C1 | C7 | 120.8° | 120.0° |
| C1 | C2 | C3 | 122.4° | 120.0° |
| C1 | C2 | F21 | 120.5° | 120.0° |
| C6 | C1 | C7 | 120.5° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C1 | C7 | O8 | 100.2° | 109.4° |
| C1 | C7 | H7 | 112.7° | 109.5° |
| C1 | C7 | H7A | 114.6° | 109.5° |
| C3 | C2 | F21 | 117.1° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C2 | C3 | H3 | 120.7° | 120.1° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | F22 | 118.7° | 120.0° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C5 | C4 | F22 | 121.2° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C7 | O8 | C9 | 116.7° | 117.0° |
| O8 | C7 | H7 | 112.7° | 109.5° |
| O8 | C7 | H7A | 114.6° | 109.5° |
| O8 | C9 | C10 | 118.5° | 120.5° |
| O8 | C9 | C14 | 119.8° | 120.5° |
| C10 | C9 | C14 | 121.7° | 119.0° |
| C9 | C10 | C11 | 119.5° | 119.2° |
| C9 | C10 | BR23 | 122.5° | 120.4° |
| C9 | C14 | C13 | 119.0° | 119.9° |
| C9 | C14 | H14 | 120.5° | 120.1° |
| C11 | C10 | BR23 | 118.0° | 120.4° |
| C10 | C11 | N12 | 115.7° | 120.1° |
| C10 | C11 | O24 | 118.9° | 120.0° |
| N12 | C11 | O24 | 125.4° | 119.9° |
| C11 | N12 | C13 | 122.7° | 121.1° |
| C11 | N12 | C15 | 117.7° | 119.4° |
| C13 | N12 | C15 | 119.4° | 119.5° |
| N12 | C13 | C14 | 121.4° | 120.8° |
| N12 | C13 | C25 | 118.2° | 119.6° |
| N12 | C15 | C16 | 117.2° | 120.0° |
| N12 | C15 | C20 | 121.8° | 120.0° |
| C14 | C13 | C25 | 120.4° | 119.6° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C13 | C25 | H25 | 109.5° | 109.5° |
| C13 | C25 | H25A | 109.4° | 109.4° |
| C13 | C25 | H25B | 109.5° | 109.5° |
| C16 | C15 | C20 | 121.0° | 120.0° |
| C15 | C16 | C17 | 118.3° | 119.8° |
| C15 | C16 | H16 | 120.8° | 120.1° |
| C15 | C20 | C19 | 119.4° | 120.2° |
| C15 | C20 | C30 | 123.7° | 119.9° |
| C16 | C17 | C18 | 121.1° | 119.8° |
| C16 | C17 | C26 | 119.2° | 120.1° |
| C17 | C16 | H16 | 120.8° | 120.1° |
| C18 | C17 | C26 | 119.8° | 120.1° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C26 | O27 | 117.9° | 120.0° |
| C17 | C26 | N28 | 117.2° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.2° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | C30 | 116.9° | 119.9° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C20 | C30 | H30 | 109.5° | 109.4° |
| C20 | C30 | H30A | 109.5° | 109.5° |
| C20 | C30 | H30B | 109.5° | 109.4° |
| O27 | C26 | N28 | 124.9° | 120.0° |
| C26 | N28 | C29 | 126.3° | 119.9° |
| C26 | N28 | HN28 | 116.8° | 120.0° |
| C29 | N28 | HN28 | 116.9° | 120.0° |
| N28 | C29 | H29 | 109.5° | 109.5° |
| N28 | C29 | H29A | 109.5° | 109.5° |
| N28 | C29 | H29B | 109.4° | 109.5° |
| H7 | C7 | H7A | 102.6° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.1° | 179.7° |
| C1 | C2 | C3 | F21 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C7 | O8 | 86.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C2 | C1 | C7 | H7 | 153.8° | 60.0° |
| C2 | C1 | C7 | H7A | 37.0° | 60.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | F21 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C7 | O8 | 91.8° | 0.3° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C7 | H7 | 28.2° | 119.7° |
| C6 | C1 | C7 | H7A | 145.0° | 120.3° |
| C7 | C1 | C2 | C3 | 178.6° | 179.7° |
| C7 | C1 | C2 | F21 | 1.8° | 0.3° |
| C7 | C1 | C6 | C5 | 178.7° | 179.8° |
| C1 | C7 | O8 | H7 | 120.0° | 120.0° |
| C1 | C7 | O8 | H7A | 123.2° | 120.0° |
| C1 | C7 | O8 | C9 | 164.9° | 176.7° |
| C7 | C1 | C6 | H6 | 1.3° | 0.3° |
| C1 | C7 | H7 | H7A | 123.8° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | F22 | 178.8° | 180.0° |
| F21 | C2 | C3 | C4 | 179.9° | 180.0° |
| F21 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | F22 | 178.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| F22 | C4 | C5 | C6 | 178.7° | 180.0° |
| F22 | C4 | C3 | H3 | 1.2° | 0.0° |
| F22 | C4 | C5 | H5 | 1.4° | 0.1° |
| C7 | O8 | C9 | C10 | 172.9° | 114.3° |
| C7 | O8 | C9 | C14 | 7.3° | 65.9° |
| O8 | C7 | H7 | H7A | 123.7° | 120.1° |
| O8 | C9 | C10 | C14 | 179.8° | 179.7° |
| O8 | C9 | C10 | C11 | 179.8° | 180.0° |
| O8 | C9 | C10 | BR23 | 0.7° | 0.0° |
| O8 | C9 | C14 | C13 | 179.9° | 179.7° |
| C9 | O8 | C7 | H7 | 75.1° | 63.4° |
| C9 | O8 | C7 | H7A | 41.7° | 56.7° |
| O8 | C9 | C14 | H14 | 0.1° | 0.1° |
| C9 | C10 | C11 | BR23 | 179.6° | 179.9° |
| C9 | C10 | C11 | N12 | 0.1° | 0.0° |
| C9 | C10 | C11 | O24 | 179.7° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.6° |
| C10 | C9 | C14 | H14 | 179.7° | 179.8° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C14 | C9 | C10 | BR23 | 179.6° | 179.8° |
| C9 | C14 | C13 | N12 | 0.7° | 0.7° |
| C9 | C14 | C13 | H14 | 180.0° | 179.6° |
| C9 | C14 | C13 | C25 | 179.9° | 179.7° |
| C10 | C11 | N12 | O24 | 179.8° | 179.9° |
| C10 | C11 | N12 | C13 | 0.3° | 0.0° |
| C10 | C11 | N12 | C15 | 175.8° | 180.0° |
| BR23 | C10 | C11 | N12 | 179.5° | 180.0° |
| BR23 | C10 | C11 | O24 | 0.7° | 0.1° |
| C11 | N12 | C13 | C15 | 176.0° | 180.0° |
| C11 | N12 | C13 | C14 | 0.7° | 0.4° |
| C11 | N12 | C13 | C25 | 179.9° | 180.0° |
| C11 | N12 | C15 | C16 | 79.7° | 90.0° |
| C11 | N12 | C15 | C20 | 101.5° | 90.3° |
| O24 | C11 | N12 | C13 | 179.9° | 180.0° |
| O24 | C11 | N12 | C15 | 4.0° | 0.0° |
| N12 | C13 | C14 | C25 | 179.4° | 179.6° |
| C13 | N12 | C15 | C16 | 104.1° | 90.0° |
| C13 | N12 | C15 | C20 | 74.7° | 89.7° |
| N12 | C13 | C14 | H14 | 179.3° | 179.8° |
| N12 | C13 | C25 | H25 | 165.1° | 90.0° |
| N12 | C13 | C25 | H25A | 74.9° | 150.0° |
| N12 | C13 | C25 | H25B | 45.0° | 30.0° |
| C15 | N12 | C13 | C14 | 175.3° | 179.6° |
| C15 | N12 | C13 | C25 | 4.1° | 0.0° |
| N12 | C15 | C16 | C20 | 178.8° | 179.7° |
| N12 | C15 | C16 | C17 | 178.5° | 180.0° |
| N12 | C15 | C20 | C19 | 178.9° | 179.8° |
| N12 | C15 | C20 | C30 | 1.3° | 0.0° |
| N12 | C15 | C16 | H16 | 1.5° | 0.0° |
| C14 | C13 | C25 | H25 | 14.4° | 89.7° |
| C14 | C13 | C25 | H25A | 105.6° | 30.3° |
| C14 | C13 | C25 | H25B | 134.4° | 150.3° |
| C25 | C13 | C14 | H14 | 0.1° | 0.1° |
| C13 | C25 | H25 | H25A | 120.0° | 120.0° |
| C13 | C25 | H25 | H25B | 120.0° | 120.0° |
| C13 | C25 | H25A | H25B | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | C26 | 179.6° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C16 | C15 | C20 | C30 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C20 | C19 | C18 | 0.4° | 0.5° |
| C15 | C20 | C19 | C30 | 179.8° | 179.8° |
| C20 | C15 | C16 | H16 | 179.7° | 179.8° |
| C15 | C20 | C19 | H19 | 179.6° | 179.7° |
| C15 | C20 | C30 | H30 | 177.7° | 90.0° |
| C15 | C20 | C30 | H30A | 57.6° | 150.0° |
| C15 | C20 | C30 | H30B | 62.4° | 30.0° |
| C16 | C17 | C18 | C26 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C26 | O27 | 30.0° | 0.0° |
| C16 | C17 | C26 | N28 | 152.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.2° |
| C18 | C17 | C26 | O27 | 149.1° | 180.0° |
| C18 | C17 | C26 | N28 | 28.0° | 0.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C26 | C17 | C18 | C19 | 179.3° | 180.0° |
| C17 | C26 | O27 | N28 | 176.9° | 180.0° |
| C17 | C26 | N28 | C29 | 54.1° | 180.0° |
| C26 | C17 | C16 | H16 | 0.4° | 0.0° |
| C26 | C17 | C18 | H18 | 0.6° | 0.0° |
| C17 | C26 | N28 | HN28 | 125.9° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C30 | 179.8° | 179.7° |
| C20 | C19 | C18 | H18 | 179.8° | 179.8° |
| C19 | C20 | C30 | H30 | 2.2° | 89.8° |
| C19 | C20 | C30 | H30A | 122.2° | 30.2° |
| C19 | C20 | C30 | H30B | 117.8° | 150.2° |
| C30 | C20 | C19 | H19 | 0.3° | 0.1° |
| C20 | C30 | H30 | H30A | 120.0° | 120.0° |
| C20 | C30 | H30 | H30B | 120.0° | 119.9° |
| C20 | C30 | H30A | H30B | 120.0° | 120.0° |
| O27 | C26 | N28 | C29 | 129.0° | 0.1° |
| O27 | C26 | N28 | HN28 | 51.0° | 180.0° |
| C26 | N28 | C29 | HN28 | 180.0° | 179.9° |
| C26 | N28 | C29 | H29 | 5.9° | 180.0° |
| C26 | N28 | C29 | H29A | 114.1° | 60.0° |
| C26 | N28 | C29 | H29B | 125.9° | 60.0° |
| N28 | C29 | H29 | H29A | 120.0° | 120.0° |
| N28 | C29 | H29 | H29B | 120.0° | 120.1° |
| N28 | C29 | H29A | H29B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| HN28 | N28 | C29 | H29 | 174.1° | 0.1° |
| HN28 | N28 | C29 | H29A | 65.9° | 120.0° |
| HN28 | N28 | C29 | H29B | 54.2° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H30 | C30 | H30A | H30B | 119.9° | 120.1° |
