D72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | CL24 | sing | 1.74Å | 1.73Å | |
| C3 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | CL8 | sing | 1.74Å | 1.72Å | |
| C5 | O9 | sing | 1.36Å | 1.38Å | |
| C6 | O10 | sing | 1.36Å | 1.38Å | |
| C7 | C11 | doub | 1.36Å | 1.33Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O9 | C17 | sing | 1.43Å | 1.43Å | |
| O10 | C13 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.42Å | 1.50Å | |
| C11 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | O15 | sing | 1.35Å | 1.43Å | |
| C12 | O16 | doub | 1.22Å | 1.26Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | F21 | sing | 1.40Å | 1.36Å | |
| C14 | F22 | sing | 1.40Å | 1.36Å | |
| C14 | F23 | sing | 1.40Å | 1.36Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| O15 | H131 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 118.6° | 119.6° |
| C3 | C1 | H1 | 120.7° | 120.2° |
| C1 | C3 | C6 | 120.3° | 120.1° |
| C1 | C3 | C7 | 121.1° | 121.4° |
| C4 | C1 | H1 | 120.7° | 120.2° |
| C1 | C4 | C5 | 121.1° | 120.3° |
| C1 | C4 | CL8 | 118.4° | 119.9° |
| C5 | C2 | C6 | 118.7° | 119.8° |
| C5 | C2 | CL24 | 122.0° | 120.1° |
| C2 | C5 | C4 | 120.1° | 120.5° |
| C2 | C5 | O9 | 120.8° | 119.8° |
| C6 | C2 | CL24 | 119.2° | 120.1° |
| C2 | C6 | C3 | 121.1° | 119.7° |
| C2 | C6 | O10 | 116.2° | 121.2° |
| C6 | C3 | C7 | 118.5° | 118.5° |
| C3 | C6 | O10 | 122.7° | 119.1° |
| C3 | C7 | C11 | 116.0° | 117.9° |
| C3 | C7 | H7 | 122.0° | 121.0° |
| C5 | C4 | CL8 | 120.5° | 119.8° |
| C4 | C5 | O9 | 119.1° | 119.8° |
| C5 | O9 | C17 | 106.8° | 117.0° |
| C6 | O10 | C13 | 113.4° | 117.3° |
| C11 | C7 | H7 | 122.0° | 121.1° |
| C7 | C11 | C12 | 114.0° | 120.2° |
| C7 | C11 | C13 | 123.3° | 119.7° |
| O9 | C17 | C18 | 110.4° | 109.4° |
| O9 | C17 | H17 | 109.2° | 109.5° |
| O9 | C17 | H17A | 109.2° | 109.5° |
| O10 | C13 | C11 | 110.0° | 110.5° |
| O10 | C13 | C14 | 113.5° | 109.3° |
| O10 | C13 | H13 | 107.1° | 109.3° |
| C12 | C11 | C13 | 122.8° | 120.1° |
| C11 | C12 | O15 | 114.4° | 120.0° |
| C11 | C12 | O16 | 116.2° | 120.0° |
| C11 | C13 | C14 | 111.8° | 109.3° |
| C11 | C13 | H13 | 109.0° | 109.3° |
| O15 | C12 | O16 | 129.2° | 120.0° |
| C12 | O15 | H131 | 109.5° | 114.0° |
| C14 | C13 | H13 | 105.1° | 109.1° |
| C13 | C14 | F21 | 112.4° | 109.4° |
| C13 | C14 | F22 | 113.8° | 109.5° |
| C13 | C14 | F23 | 110.7° | 109.5° |
| F21 | C14 | F22 | 105.0° | 109.5° |
| F21 | C14 | F23 | 105.5° | 109.5° |
| F22 | C14 | F23 | 109.1° | 109.5° |
| C18 | C17 | H17 | 109.2° | 109.5° |
| C18 | C17 | H17A | 109.2° | 109.4° |
| C17 | C18 | C19 | 107.8° | 109.5° |
| C17 | C18 | C20 | 110.6° | 109.5° |
| C17 | C18 | H18 | 109.2° | 109.5° |
| H17 | C17 | H17A | 109.8° | 109.5° |
| C19 | C18 | C20 | 107.6° | 109.5° |
| C19 | C18 | H18 | 112.1° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C20 | C18 | H18 | 109.4° | 109.4° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.5° | 109.5° |
| C18 | C20 | H20B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C3 | C6 | C2 | 0.4° | 0.1° |
| C1 | C3 | C6 | C7 | 176.8° | 179.9° |
| C3 | C1 | C4 | C5 | 1.4° | 0.0° |
| C3 | C1 | C4 | CL8 | 179.7° | 180.0° |
| C1 | C3 | C6 | O10 | 179.3° | 179.9° |
| C1 | C3 | C7 | C11 | 168.0° | 163.9° |
| C1 | C3 | C7 | H7 | 12.0° | 16.0° |
| C1 | C4 | C5 | C2 | 1.0° | 0.0° |
| C4 | C1 | C3 | C6 | 1.1° | 0.1° |
| C4 | C1 | C3 | C7 | 177.8° | 180.0° |
| C1 | C4 | C5 | CL8 | 178.9° | 180.0° |
| C1 | C4 | C5 | O9 | 179.9° | 180.0° |
| H1 | C1 | C3 | C6 | 178.9° | 179.7° |
| H1 | C1 | C3 | C7 | 2.2° | 0.3° |
| H1 | C1 | C4 | C5 | 178.5° | 179.7° |
| H1 | C1 | C4 | CL8 | 0.4° | 0.2° |
| C5 | C2 | C6 | CL24 | 179.9° | 180.0° |
| C5 | C2 | C6 | C3 | 0.1° | 0.1° |
| C2 | C5 | C4 | O9 | 179.1° | 180.0° |
| C2 | C5 | C4 | CL8 | 179.9° | 179.9° |
| C5 | C2 | C6 | O10 | 179.8° | 180.0° |
| C2 | C5 | O9 | C17 | 66.2° | 89.9° |
| C2 | C6 | C3 | O10 | 179.7° | 180.0° |
| C2 | C6 | C3 | C7 | 177.2° | 179.9° |
| C6 | C2 | C5 | C4 | 0.3° | 0.0° |
| C6 | C2 | C5 | O9 | 179.3° | 180.0° |
| C2 | C6 | O10 | C13 | 151.1° | 146.0° |
| CL24 | C2 | C6 | C3 | 179.8° | 179.9° |
| CL24 | C2 | C5 | C4 | 179.9° | 180.0° |
| CL24 | C2 | C5 | O9 | 0.8° | 0.0° |
| CL24 | C2 | C6 | O10 | 0.1° | 0.0° |
| C6 | C3 | C7 | C11 | 15.2° | 16.2° |
| C6 | C3 | C7 | H7 | 164.8° | 163.9° |
| C3 | C6 | O10 | C13 | 29.3° | 33.9° |
| C7 | C3 | C6 | O10 | 2.5° | 0.0° |
| C3 | C7 | C11 | H7 | 180.0° | 179.9° |
| C3 | C7 | C11 | C12 | 174.4° | 179.1° |
| C3 | C7 | C11 | C13 | 4.8° | 0.8° |
| C4 | C5 | O9 | C17 | 114.7° | 90.1° |
| CL8 | C4 | C5 | O9 | 1.0° | 0.1° |
| C5 | O9 | C17 | C18 | 148.3° | 180.0° |
| C5 | O9 | C17 | H17 | 91.7° | 60.0° |
| C5 | O9 | C17 | H17A | 28.3° | 60.1° |
| C6 | O10 | C13 | C11 | 44.8° | 48.3° |
| C6 | O10 | C13 | C14 | 81.4° | 72.0° |
| C6 | O10 | C13 | H13 | 163.1° | 168.6° |
| C7 | C11 | C13 | O10 | 34.9° | 31.5° |
| C7 | C11 | C12 | C13 | 179.2° | 179.9° |
| C7 | C11 | C12 | O15 | 171.2° | 179.9° |
| C7 | C11 | C12 | O16 | 4.5° | 0.0° |
| C7 | C11 | C13 | C14 | 92.2° | 88.9° |
| C7 | C11 | C13 | H13 | 152.1° | 151.8° |
| H7 | C7 | C11 | C12 | 5.6° | 1.0° |
| H7 | C7 | C11 | C13 | 175.2° | 179.1° |
| O9 | C17 | C18 | H17 | 120.0° | 120.0° |
| O9 | C17 | C18 | H17A | 120.0° | 119.9° |
| O9 | C17 | H17 | H17A | 119.6° | 120.1° |
| O9 | C17 | C18 | C19 | 82.2° | 65.1° |
| O9 | C17 | C18 | C20 | 160.4° | 174.9° |
| O9 | C17 | C18 | H18 | 40.0° | 55.0° |
| O10 | C13 | C11 | C12 | 144.2° | 148.5° |
| O10 | C13 | C11 | C14 | 127.1° | 120.4° |
| O10 | C13 | C11 | H13 | 117.1° | 120.3° |
| O10 | C13 | C14 | H13 | 116.7° | 119.5° |
| O10 | C13 | C14 | F21 | 175.9° | 60.0° |
| O10 | C13 | C14 | F22 | 65.0° | 180.0° |
| O10 | C13 | C14 | F23 | 58.3° | 60.0° |
| C11 | C12 | O15 | O16 | 175.1° | 180.0° |
| C12 | C11 | C13 | C14 | 88.7° | 91.2° |
| C12 | C11 | C13 | H13 | 27.0° | 28.2° |
| C11 | C12 | O15 | H131 | 175.1° | 180.0° |
| C13 | C11 | C12 | O15 | 8.0° | 0.0° |
| C13 | C11 | C12 | O16 | 176.3° | 180.0° |
| C11 | C13 | C14 | H13 | 118.1° | 119.5° |
| C11 | C13 | C14 | F21 | 58.9° | 61.0° |
| C11 | C13 | C14 | F22 | 60.3° | 58.9° |
| C11 | C13 | C14 | F23 | 176.5° | 179.0° |
| O16 | C12 | O15 | H131 | 0.0° | 0.1° |
| C13 | C14 | F21 | F22 | 124.1° | 120.0° |
| C13 | C14 | F21 | F23 | 120.7° | 120.0° |
| C13 | C14 | F22 | F23 | 124.1° | 120.0° |
| H13 | C13 | C14 | F21 | 59.2° | 179.5° |
| H13 | C13 | C14 | F22 | 178.3° | 60.5° |
| H13 | C13 | C14 | F23 | 58.5° | 59.5° |
| F21 | C14 | F22 | F23 | 112.7° | 120.0° |
| C18 | C17 | H17 | H17A | 119.6° | 120.0° |
| C17 | C18 | C19 | C20 | 119.3° | 120.0° |
| C17 | C18 | C19 | H18 | 120.3° | 120.1° |
| C17 | C18 | C20 | H18 | 120.4° | 120.0° |
| C17 | C18 | C19 | H19 | 180.0° | 60.1° |
| C17 | C18 | C19 | H19A | 60.0° | 59.9° |
| C17 | C18 | C19 | H19B | 60.0° | 180.0° |
| C17 | C18 | C20 | H20 | 180.0° | 60.0° |
| C17 | C18 | C20 | H20A | 60.0° | 180.0° |
| C17 | C18 | C20 | H20B | 60.0° | 60.0° |
| H17 | C17 | C18 | C19 | 157.8° | 54.9° |
| H17 | C17 | C18 | C20 | 40.4° | 65.0° |
| H17 | C17 | C18 | H18 | 80.1° | 175.0° |
| H17A | C17 | C18 | C19 | 37.8° | 175.0° |
| H17A | C17 | C18 | C20 | 79.6° | 55.0° |
| H17A | C17 | C18 | H18 | 159.9° | 65.0° |
| C19 | C18 | C20 | H18 | 122.1° | 120.0° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C18 | C20 | H20 | 62.5° | 180.0° |
| C19 | C18 | C20 | H20A | 177.5° | 60.0° |
| C19 | C18 | C20 | H20B | 57.5° | 60.0° |
| C20 | C18 | C19 | H19 | 60.7° | 179.9° |
| C20 | C18 | C19 | H19A | 59.3° | 60.1° |
| C20 | C18 | C19 | H19B | 179.3° | 60.0° |
| C18 | C20 | H20 | H20A | 120.0° | 120.1° |
| C18 | C20 | H20 | H20B | 120.0° | 119.9° |
| C18 | C20 | H20A | H20B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 59.7° | 60.0° |
| H18 | C18 | C19 | H19A | 179.7° | 180.0° |
| H18 | C18 | C19 | H19B | 60.3° | 59.9° |
| H18 | C18 | C20 | H20 | 59.6° | 60.0° |
| H18 | C18 | C20 | H20A | 60.4° | 60.0° |
| H18 | C18 | C20 | H20B | 179.6° | 180.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
