A1JDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C15 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C10 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C8 | sing | 1.40Å | 1.38Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C19 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N | C3 | sing | 1.35Å | 1.37Å | |
| N | C4 | sing | 1.46Å | 1.46Å | |
| C3 | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C15 | C16 | 119.3° | 120.0° |
| F | C15 | C14 | 119.3° | 120.0° |
| C15 | C16 | C17 | 119.0° | 120.1° |
| C16 | C15 | C14 | 121.4° | 120.0° |
| C15 | C16 | H16 | 120.5° | 120.0° |
| C16 | C17 | C12 | 120.2° | 119.9° |
| C17 | C16 | H16 | 120.5° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C15 | C14 | CL | 120.2° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C17 | C12 | C13 | 120.3° | 119.9° |
| C17 | C12 | N2 | 120.1° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| CL | C14 | C13 | 119.8° | 120.0° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C14 | C13 | H15 | 120.5° | 120.0° |
| C13 | C12 | N2 | 119.6° | 120.1° |
| C12 | C13 | H15 | 120.4° | 120.0° |
| C12 | N2 | C11 | 129.2° | 126.0° |
| C12 | N2 | N3 | 120.8° | 125.9° |
| C11 | N2 | N3 | 110.0° | 108.1° |
| N2 | C11 | C10 | 105.4° | 106.1° |
| N2 | C11 | H14 | 127.3° | 127.0° |
| N2 | N3 | N4 | 107.5° | 110.2° |
| C11 | C10 | N4 | 108.1° | 106.5° |
| C11 | C10 | C9 | 129.8° | 126.7° |
| C10 | C11 | H14 | 127.3° | 127.0° |
| N3 | N4 | C10 | 109.0° | 109.1° |
| N4 | C10 | C9 | 122.0° | 126.7° |
| C10 | C9 | N1 | 112.3° | 109.5° |
| C10 | C9 | H3 | 108.7° | 109.5° |
| C10 | C9 | H4 | 108.8° | 109.5° |
| C9 | N1 | C8 | 122.5° | 120.0° |
| C9 | N1 | H1 | 106.1° | 120.0° |
| N1 | C9 | H3 | 108.8° | 109.4° |
| N1 | C9 | H4 | 108.8° | 109.5° |
| N1 | C8 | C7 | 120.2° | 120.0° |
| N1 | C8 | C18 | 120.2° | 120.0° |
| C8 | N1 | H1 | 106.1° | 120.0° |
| C7 | C8 | C18 | 119.6° | 120.1° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C8 | C7 | H2 | 119.6° | 120.1° |
| C8 | C18 | C19 | 120.3° | 120.0° |
| C8 | C18 | H18 | 119.8° | 120.0° |
| C7 | C6 | C1 | 121.6° | 120.1° |
| C7 | C6 | C5 | 119.1° | 120.0° |
| C6 | C7 | H2 | 119.7° | 120.0° |
| C18 | C19 | C5 | 120.2° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C6 | C1 | C | 114.3° | 109.4° |
| C6 | C1 | C2 | 111.0° | 109.5° |
| C6 | C1 | H5 | 105.5° | 109.5° |
| C6 | C5 | C19 | 120.1° | 120.0° |
| C6 | C5 | N | 119.4° | 119.9° |
| C | C1 | C2 | 113.9° | 109.4° |
| C | C1 | H5 | 105.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 114.1° | 110.0° |
| C2 | C1 | H5 | 105.8° | 109.5° |
| C1 | C2 | H9 | 108.3° | 109.4° |
| C1 | C2 | H10 | 108.3° | 109.4° |
| C19 | C5 | N | 120.5° | 120.1° |
| C5 | C19 | H19 | 119.9° | 120.0° |
| C5 | N | C3 | 122.9° | 120.4° |
| C5 | N | C4 | 119.3° | 119.8° |
| C2 | C3 | N | 117.3° | 120.8° |
| C2 | C3 | O | 121.5° | 119.7° |
| C3 | C2 | H9 | 108.3° | 109.3° |
| C3 | C2 | H10 | 108.3° | 109.4° |
| C3 | N | C4 | 117.7° | 119.8° |
| N | C3 | O | 121.2° | 119.6° |
| N | C4 | H6 | 109.5° | 109.5° |
| N | C4 | H7 | 109.4° | 109.5° |
| N | C4 | H8 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.3° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C15 | C16 | C14 | 179.9° | 180.0° |
| F | C15 | C16 | C17 | 179.8° | 179.8° |
| F | C15 | C14 | CL | 0.4° | 0.0° |
| F | C15 | C14 | C13 | 179.9° | 180.0° |
| F | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | CL | 179.5° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C12 | H17 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.3° | 0.5° |
| C16 | C17 | C12 | N2 | 178.9° | 179.8° |
| C15 | C14 | CL | C13 | 179.5° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.2° |
| C17 | C12 | C13 | N2 | 179.2° | 179.7° |
| C17 | C12 | N2 | C11 | 16.2° | 0.3° |
| C17 | C12 | N2 | N3 | 163.5° | 179.9° |
| C17 | C12 | C13 | H15 | 179.6° | 179.8° |
| C12 | C17 | C16 | H16 | 180.0° | 179.7° |
| CL | C14 | C13 | C12 | 179.2° | 180.0° |
| CL | C14 | C13 | H15 | 0.8° | 0.0° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | N2 | 178.8° | 180.0° |
| C13 | C12 | N2 | C11 | 164.7° | 180.0° |
| C13 | C12 | N2 | N3 | 15.6° | 0.3° |
| C13 | C12 | C17 | H17 | 179.7° | 180.0° |
| C12 | N2 | C11 | N3 | 179.7° | 179.7° |
| C12 | N2 | C11 | C10 | 179.9° | 179.7° |
| C12 | N2 | N3 | N4 | 179.8° | 179.7° |
| C12 | N2 | C11 | H14 | 0.1° | 0.3° |
| N2 | C12 | C13 | H15 | 1.3° | 0.1° |
| N2 | C12 | C17 | H17 | 1.1° | 0.3° |
| N2 | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | N2 | N3 | N4 | 0.0° | 0.0° |
| N2 | C11 | C10 | N4 | 0.3° | 0.0° |
| N2 | C11 | C10 | C9 | 178.8° | 180.0° |
| N3 | N2 | C11 | C10 | 0.2° | 0.0° |
| N2 | N3 | N4 | C10 | 0.2° | 0.0° |
| N3 | N2 | C11 | H14 | 179.8° | 180.0° |
| C11 | C10 | N4 | N3 | 0.3° | 0.0° |
| C11 | C10 | N4 | C9 | 179.2° | 180.0° |
| C11 | C10 | C9 | N1 | 67.7° | 95.0° |
| C11 | C10 | C9 | H3 | 52.8° | 24.9° |
| C11 | C10 | C9 | H4 | 171.9° | 145.0° |
| N3 | N4 | C10 | C9 | 178.9° | 180.0° |
| N4 | C10 | C9 | N1 | 111.3° | 85.0° |
| N4 | C10 | C9 | H3 | 128.3° | 155.1° |
| N4 | C10 | C9 | H4 | 9.1° | 35.0° |
| N4 | C10 | C11 | H14 | 179.7° | 180.0° |
| C10 | C9 | N1 | H3 | 120.4° | 120.0° |
| C10 | C9 | N1 | H4 | 120.4° | 120.1° |
| C10 | C9 | N1 | C8 | 86.5° | 180.0° |
| C10 | C9 | N1 | H1 | 35.3° | 0.3° |
| C10 | C9 | H3 | H4 | 118.7° | 120.1° |
| C9 | C10 | C11 | H14 | 1.2° | 0.0° |
| C9 | N1 | C8 | H1 | 121.8° | 179.7° |
| C9 | N1 | C8 | C7 | 1.8° | 179.7° |
| C9 | N1 | C8 | C18 | 175.1° | 0.3° |
| N1 | C9 | H3 | H4 | 118.7° | 119.9° |
| N1 | C8 | C7 | C18 | 176.9° | 179.9° |
| N1 | C8 | C7 | C6 | 176.0° | 180.0° |
| N1 | C8 | C18 | C19 | 175.8° | 179.9° |
| N1 | C8 | C7 | H2 | 4.0° | 0.4° |
| C8 | N1 | C9 | H3 | 153.1° | 60.0° |
| C8 | N1 | C9 | H4 | 34.0° | 60.0° |
| N1 | C8 | C18 | H18 | 4.3° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.6° |
| C7 | C8 | C18 | C19 | 1.1° | 0.0° |
| C8 | C7 | C6 | C1 | 179.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C8 | N1 | H1 | 120.0° | 0.1° |
| C7 | C8 | C18 | H18 | 178.8° | 179.9° |
| C18 | C8 | C7 | C6 | 0.9° | 0.0° |
| C8 | C18 | C19 | H18 | 180.0° | 179.9° |
| C8 | C18 | C19 | C5 | 0.3° | 0.2° |
| C18 | C8 | N1 | H1 | 63.1° | 180.0° |
| C18 | C8 | C7 | H2 | 179.1° | 179.6° |
| C8 | C18 | C19 | H19 | 179.7° | 180.0° |
| C7 | C6 | C1 | C5 | 178.9° | 180.0° |
| C7 | C6 | C1 | C | 82.4° | 93.9° |
| C7 | C6 | C1 | C2 | 147.1° | 146.1° |
| C7 | C6 | C5 | C19 | 0.9° | 0.5° |
| C7 | C6 | C5 | N | 177.5° | 180.0° |
| C7 | C6 | C1 | H5 | 32.9° | 26.0° |
| C18 | C19 | C5 | C6 | 0.7° | 0.5° |
| C18 | C19 | C5 | H19 | 180.0° | 179.8° |
| C18 | C19 | C5 | N | 177.7° | 180.0° |
| C6 | C1 | C | C2 | 129.1° | 120.0° |
| C6 | C1 | C | H5 | 115.4° | 120.0° |
| C6 | C1 | C2 | H5 | 114.0° | 120.1° |
| C1 | C6 | C5 | C19 | 179.9° | 179.5° |
| C1 | C6 | C5 | N | 1.4° | 0.1° |
| C6 | C1 | C2 | C3 | 45.4° | 48.6° |
| C1 | C6 | C7 | H2 | 1.0° | 0.1° |
| C6 | C1 | C2 | H9 | 75.3° | 71.5° |
| C6 | C1 | C2 | H10 | 166.1° | 168.7° |
| C6 | C1 | C | H11 | 180.0° | 180.0° |
| C6 | C1 | C | H12 | 60.0° | 59.9° |
| C6 | C1 | C | H13 | 60.0° | 60.0° |
| C5 | C6 | C1 | C | 98.7° | 86.1° |
| C5 | C6 | C1 | C2 | 31.8° | 33.9° |
| C6 | C5 | C19 | N | 178.4° | 179.5° |
| C6 | C5 | N | C3 | 16.6° | 18.6° |
| C6 | C5 | N | C4 | 166.1° | 161.5° |
| C5 | C6 | C7 | H2 | 179.9° | 179.9° |
| C5 | C6 | C1 | H5 | 146.0° | 154.0° |
| C6 | C5 | C19 | H19 | 179.3° | 179.8° |
| C | C1 | C2 | H5 | 115.3° | 119.9° |
| C | C1 | C2 | C3 | 85.3° | 71.4° |
| C | C1 | C2 | H9 | 154.0° | 168.5° |
| C | C1 | C2 | H10 | 35.4° | 48.8° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 120.7° | 120.1° |
| C1 | C2 | C3 | H10 | 120.7° | 120.2° |
| C1 | C2 | C3 | N | 31.0° | 35.2° |
| C1 | C2 | C3 | O | 149.8° | 144.8° |
| C1 | C2 | H9 | H10 | 117.9° | 119.8° |
| C2 | C1 | C | H11 | 50.9° | 60.0° |
| C2 | C1 | C | H12 | 170.9° | 180.0° |
| C2 | C1 | C | H13 | 69.1° | 60.1° |
| C19 | C5 | N | C3 | 161.9° | 161.0° |
| C19 | C5 | N | C4 | 15.4° | 19.0° |
| C5 | C19 | C18 | H18 | 179.6° | 179.7° |
| C5 | N | C3 | C2 | 1.1° | 0.8° |
| C5 | N | C3 | C4 | 177.3° | 180.0° |
| C5 | N | C3 | O | 178.0° | 179.2° |
| C5 | N | C4 | H6 | 180.0° | 90.0° |
| C5 | N | C4 | H7 | 60.0° | 150.0° |
| C5 | N | C4 | H8 | 60.0° | 30.0° |
| N | C5 | C19 | H19 | 2.2° | 0.2° |
| C2 | C3 | N | O | 179.2° | 179.9° |
| C2 | C3 | N | C4 | 178.5° | 179.2° |
| C3 | C2 | C1 | H5 | 159.4° | 168.7° |
| C3 | C2 | H9 | H10 | 117.9° | 119.7° |
| C3 | N | C4 | H6 | 2.6° | 90.0° |
| C3 | N | C4 | H7 | 122.6° | 30.0° |
| C3 | N | C4 | H8 | 117.4° | 150.0° |
| N | C3 | C2 | H9 | 89.7° | 84.9° |
| N | C3 | C2 | H10 | 151.7° | 155.4° |
| C4 | N | C3 | O | 0.7° | 0.9° |
| N | C4 | H6 | H7 | 120.0° | 120.0° |
| N | C4 | H6 | H8 | 120.0° | 120.0° |
| N | C4 | H7 | H8 | 120.0° | 120.0° |
| O | C3 | C2 | H9 | 89.5° | 95.1° |
| O | C3 | C2 | H10 | 29.2° | 24.6° |
| H1 | N1 | C9 | H3 | 85.1° | 120.3° |
| H1 | N1 | C9 | H4 | 155.8° | 119.8° |
| H5 | C1 | C2 | H9 | 38.7° | 48.6° |
| H5 | C1 | C2 | H10 | 79.9° | 71.2° |
| H5 | C1 | C | H11 | 64.6° | 60.0° |
| H5 | C1 | C | H12 | 55.4° | 60.1° |
| H5 | C1 | C | H13 | 175.4° | 180.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H16 | C16 | C17 | H17 | 0.0° | 0.2° |
| H18 | C18 | C19 | H19 | 0.4° | 0.0° |
