A1JHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C18 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | F | sing | 1.35Å | 1.34Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | N4 | sing | 1.48Å | 1.45Å | |
| C10 | N4 | sing | 1.48Å | 1.44Å | |
| N4 | C7 | sing | 1.39Å | 1.40Å | |
| C7 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.76Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.36Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C18 | C17 | 121.8° | 120.0° |
| F1 | C18 | C13 | 119.1° | 120.0° |
| C17 | C18 | C13 | 119.1° | 120.0° |
| C18 | C17 | C16 | 119.1° | 119.9° |
| C18 | C17 | H22 | 120.5° | 120.0° |
| C18 | C13 | C14 | 119.5° | 120.0° |
| C18 | C13 | C12 | 120.0° | 120.0° |
| C17 | C16 | F | 119.9° | 120.0° |
| C17 | C16 | C15 | 121.9° | 120.0° |
| C16 | C17 | H22 | 120.4° | 120.0° |
| F | C16 | C15 | 118.2° | 120.0° |
| C16 | C15 | C14 | 120.9° | 120.0° |
| C16 | C15 | H21 | 119.5° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.1° |
| C14 | C15 | H21 | 119.6° | 120.0° |
| C15 | C14 | H20 | 120.3° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C13 | C14 | H20 | 120.2° | 119.9° |
| C13 | C12 | N5 | 109.9° | 109.4° |
| C13 | C12 | H18 | 109.4° | 109.5° |
| C13 | C12 | H19 | 109.4° | 109.5° |
| C12 | N5 | C11 | 124.1° | 120.0° |
| N5 | C12 | H18 | 109.4° | 109.5° |
| N5 | C12 | H19 | 109.4° | 109.4° |
| C12 | N5 | H17 | 118.0° | 120.0° |
| N5 | C11 | O | 123.7° | 120.0° |
| N5 | C11 | C9 | 115.4° | 120.0° |
| C11 | N5 | H17 | 117.9° | 120.0° |
| O | C11 | C9 | 120.9° | 120.0° |
| C11 | C9 | C8 | 111.7° | 113.7° |
| C11 | C9 | C10 | 112.4° | 113.7° |
| C11 | C9 | H14 | 113.1° | 112.9° |
| C8 | C9 | C10 | 92.3° | 86.4° |
| C9 | C8 | N4 | 84.1° | 86.2° |
| C8 | C9 | H14 | 112.9° | 113.7° |
| C9 | C8 | H12 | 115.4° | 113.8° |
| C9 | C8 | H13 | 115.4° | 113.8° |
| C9 | C10 | N4 | 83.8° | 86.2° |
| C10 | C9 | H14 | 112.7° | 113.8° |
| C9 | C10 | H15 | 115.4° | 113.8° |
| C9 | C10 | H16 | 115.5° | 113.8° |
| C8 | N4 | C10 | 99.8° | 90.8° |
| C8 | N4 | C7 | 129.2° | 111.0° |
| N4 | C8 | H12 | 115.4° | 113.8° |
| N4 | C8 | H13 | 115.4° | 113.7° |
| C10 | N4 | C7 | 131.0° | 111.0° |
| N4 | C10 | H15 | 115.4° | 113.7° |
| N4 | C10 | H16 | 115.5° | 113.7° |
| N4 | C7 | C6 | 123.2° | 120.5° |
| N4 | C7 | N3 | 121.2° | 120.5° |
| C6 | C7 | N3 | 115.6° | 119.0° |
| C7 | C6 | CL | 118.2° | 120.8° |
| C7 | C6 | C5 | 122.3° | 118.5° |
| C7 | N3 | C4 | 120.4° | 120.6° |
| CL | C6 | C5 | 119.5° | 120.7° |
| C6 | C5 | N2 | 117.2° | 119.3° |
| C6 | C5 | H11 | 121.4° | 120.4° |
| C5 | N2 | C4 | 120.7° | 120.9° |
| N2 | C5 | H11 | 121.4° | 120.3° |
| N2 | C4 | N3 | 123.9° | 121.7° |
| N2 | C4 | N1 | 117.0° | 119.1° |
| N3 | C4 | N1 | 119.2° | 119.1° |
| C4 | N1 | C3 | 119.5° | 120.0° |
| C4 | N1 | H10 | 106.9° | 120.0° |
| N1 | C3 | C2 | 109.7° | 109.5° |
| C3 | N1 | H10 | 106.9° | 120.0° |
| N1 | C3 | H8 | 109.4° | 109.5° |
| N1 | C3 | H9 | 109.4° | 109.4° |
| C3 | C2 | N | 106.9° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C2 | C3 | H9 | 109.4° | 109.4° |
| C3 | C2 | H6 | 110.1° | 109.5° |
| C3 | C2 | H7 | 110.1° | 109.4° |
| C2 | N | C1 | 120.5° | 111.0° |
| C2 | N | C | 120.2° | 111.0° |
| N | C2 | H6 | 110.1° | 109.5° |
| N | C2 | H7 | 110.1° | 109.5° |
| C1 | N | C | 119.3° | 111.0° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.4° |
| N | C1 | H5 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H2 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.6° |
| H12 | C8 | H13 | 109.5° | 113.1° |
| H15 | C10 | H16 | 109.4° | 113.1° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C18 | C17 | C13 | 180.0° | 179.7° |
| F1 | C18 | C17 | C16 | 179.4° | 180.0° |
| F1 | C18 | C13 | C14 | 179.4° | 179.7° |
| F1 | C18 | C13 | C12 | 0.7° | 0.0° |
| F1 | C18 | C17 | H22 | 0.6° | 0.0° |
| C18 | C17 | C16 | H22 | 180.0° | 180.0° |
| C18 | C17 | C16 | F | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C18 | C13 | C14 | 0.5° | 0.6° |
| C17 | C18 | C13 | C12 | 179.3° | 179.7° |
| C13 | C18 | C17 | C16 | 0.5° | 0.3° |
| C18 | C13 | C14 | C15 | 0.3° | 0.6° |
| C18 | C13 | C14 | C12 | 178.7° | 179.8° |
| C18 | C13 | C12 | N5 | 124.6° | 80.0° |
| C13 | C18 | C17 | H22 | 179.5° | 179.7° |
| C18 | C13 | C14 | H20 | 179.7° | 179.7° |
| C18 | C13 | C12 | H18 | 4.5° | 160.0° |
| C18 | C13 | C12 | H19 | 115.3° | 39.9° |
| C17 | C16 | F | C15 | 179.3° | 179.9° |
| C17 | C16 | C15 | C14 | 1.3° | 0.1° |
| C17 | C16 | C15 | H21 | 178.8° | 180.0° |
| F | C16 | C15 | C14 | 179.5° | 180.0° |
| F | C16 | C17 | H22 | 0.4° | 0.1° |
| F | C16 | C15 | H21 | 0.5° | 0.1° |
| C16 | C15 | C14 | H21 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.2° | 0.3° |
| C15 | C16 | C17 | H22 | 179.7° | 180.0° |
| C16 | C15 | C14 | H20 | 178.8° | 179.9° |
| C15 | C14 | C13 | H20 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 178.4° | 179.7° |
| C14 | C13 | C12 | N5 | 54.1° | 99.8° |
| C13 | C14 | C15 | H21 | 178.8° | 179.8° |
| C14 | C13 | C12 | H18 | 174.2° | 20.2° |
| C14 | C13 | C12 | H19 | 65.9° | 140.3° |
| C13 | C12 | N5 | H18 | 120.1° | 120.0° |
| C13 | C12 | N5 | H19 | 120.1° | 119.9° |
| C13 | C12 | N5 | C11 | 77.2° | 179.9° |
| C12 | C13 | C14 | H20 | 1.6° | 0.1° |
| C13 | C12 | H18 | H19 | 119.8° | 120.0° |
| C13 | C12 | N5 | H17 | 102.8° | 0.1° |
| C12 | N5 | C11 | H17 | 180.0° | 179.9° |
| C12 | N5 | C11 | O | 0.0° | 0.1° |
| C12 | N5 | C11 | C9 | 179.3° | 180.0° |
| N5 | C12 | H18 | H19 | 119.8° | 120.0° |
| N5 | C11 | O | C9 | 179.3° | 179.9° |
| N5 | C11 | C9 | C8 | 115.5° | 180.0° |
| N5 | C11 | C9 | C10 | 142.3° | 83.2° |
| C11 | N5 | C12 | H18 | 42.8° | 60.0° |
| C11 | N5 | C12 | H19 | 162.7° | 60.1° |
| N5 | C11 | C9 | H14 | 13.2° | 48.5° |
| O | C11 | C9 | C8 | 65.1° | 0.1° |
| O | C11 | C9 | C10 | 37.0° | 96.8° |
| O | C11 | N5 | H17 | 180.0° | 180.0° |
| O | C11 | C9 | H14 | 166.1° | 131.6° |
| C11 | C9 | C8 | C10 | 115.3° | 114.4° |
| C11 | C9 | C8 | H14 | 128.8° | 131.2° |
| C11 | C9 | C10 | H14 | 129.3° | 131.2° |
| C11 | C9 | C8 | N4 | 115.0° | 138.1° |
| C11 | C9 | C10 | N4 | 114.4° | 138.1° |
| C9 | C11 | N5 | H17 | 0.7° | 0.1° |
| C11 | C9 | C8 | H12 | 129.6° | 107.6° |
| C11 | C9 | C8 | H13 | 0.3° | 23.8° |
| C11 | C9 | C10 | H15 | 0.9° | 23.8° |
| C11 | C9 | C10 | H16 | 130.3° | 107.6° |
| C8 | C9 | C10 | H14 | 116.1° | 114.4° |
| C9 | C8 | N4 | H12 | 115.3° | 114.3° |
| C9 | C8 | N4 | H13 | 115.3° | 114.3° |
| C8 | C9 | C10 | N4 | 0.2° | 23.7° |
| C9 | C8 | N4 | C7 | 178.7° | 137.6° |
| C9 | C8 | H12 | H13 | 132.1° | 131.8° |
| C8 | C9 | C10 | H15 | 115.5° | 90.6° |
| C8 | C9 | C10 | H16 | 115.1° | 138.0° |
| C9 | C10 | N4 | H15 | 115.3° | 114.3° |
| C9 | C10 | N4 | H16 | 115.3° | 114.3° |
| C9 | C10 | N4 | C7 | 178.7° | 137.5° |
| C10 | C9 | C8 | H12 | 115.1° | 138.0° |
| C10 | C9 | C8 | H13 | 115.6° | 90.6° |
| C9 | C10 | H15 | H16 | 132.3° | 131.8° |
| C8 | N4 | C10 | C7 | 178.9° | 112.9° |
| C8 | N4 | C7 | C6 | 171.5° | 180.0° |
| C8 | N4 | C7 | N3 | 8.2° | 0.3° |
| N4 | C8 | C9 | H14 | 116.1° | 90.7° |
| N4 | C8 | H12 | H13 | 132.2° | 131.7° |
| C8 | N4 | C10 | H15 | 115.5° | 89.6° |
| C8 | N4 | C10 | H16 | 115.1° | 139.0° |
| C10 | N4 | C7 | C6 | 9.9° | 80.7° |
| C10 | N4 | C7 | N3 | 170.4° | 99.6° |
| N4 | C10 | C9 | H14 | 116.3° | 90.7° |
| C10 | N4 | C8 | H12 | 115.1° | 139.0° |
| C10 | N4 | C8 | H13 | 115.6° | 89.6° |
| N4 | C10 | H15 | H16 | 132.3° | 131.7° |
| N4 | C7 | C6 | N3 | 179.7° | 179.7° |
| N4 | C7 | C6 | CL | 0.1° | 0.0° |
| N4 | C7 | C6 | C5 | 180.0° | 180.0° |
| N4 | C7 | N3 | C4 | 180.0° | 179.8° |
| C7 | N4 | C8 | H12 | 66.0° | 108.1° |
| C7 | N4 | C8 | H13 | 63.4° | 23.2° |
| C7 | N4 | C10 | H15 | 63.4° | 23.2° |
| C7 | N4 | C10 | H16 | 66.0° | 108.1° |
| C7 | C6 | CL | C5 | 179.9° | 180.0° |
| C7 | C6 | C5 | N2 | 0.1° | 0.1° |
| C6 | C7 | N3 | C4 | 0.3° | 0.5° |
| C7 | C6 | C5 | H11 | 179.9° | 180.0° |
| N3 | C7 | C6 | CL | 179.6° | 179.7° |
| N3 | C7 | C6 | C5 | 0.3° | 0.3° |
| C7 | N3 | C4 | N2 | 0.0° | 0.6° |
| C7 | N3 | C4 | N1 | 179.7° | 179.7° |
| CL | C6 | C5 | N2 | 179.8° | 179.9° |
| CL | C6 | C5 | H11 | 0.3° | 0.0° |
| C6 | C5 | N2 | H11 | 180.0° | 180.0° |
| C6 | C5 | N2 | C4 | 0.2° | 0.1° |
| C5 | N2 | C4 | N3 | 0.2° | 0.3° |
| C5 | N2 | C4 | N1 | 179.5° | 180.0° |
| N2 | C4 | N3 | N1 | 179.7° | 179.7° |
| N2 | C4 | N1 | C3 | 87.9° | 0.1° |
| C4 | N2 | C5 | H11 | 179.9° | 180.0° |
| N2 | C4 | N1 | H10 | 33.5° | 180.0° |
| N3 | C4 | N1 | C3 | 92.3° | 179.8° |
| N3 | C4 | N1 | H10 | 146.2° | 0.3° |
| C4 | N1 | C3 | H10 | 121.4° | 180.0° |
| C4 | N1 | C3 | C2 | 138.6° | 180.0° |
| C4 | N1 | C3 | H8 | 18.6° | 59.9° |
| C4 | N1 | C3 | H9 | 101.4° | 60.0° |
| N1 | C3 | C2 | H8 | 120.0° | 120.1° |
| N1 | C3 | C2 | H9 | 120.0° | 119.9° |
| N1 | C3 | C2 | N | 81.6° | 180.0° |
| N1 | C3 | H8 | H9 | 119.9° | 119.9° |
| N1 | C3 | C2 | H6 | 158.8° | 59.9° |
| N1 | C3 | C2 | H7 | 38.0° | 60.1° |
| C3 | C2 | N | H6 | 119.6° | 120.1° |
| C3 | C2 | N | H7 | 119.6° | 120.0° |
| C3 | C2 | N | C1 | 54.3° | 66.1° |
| C3 | C2 | N | C | 126.2° | 169.9° |
| C2 | C3 | N1 | H10 | 100.0° | 0.1° |
| C2 | C3 | H8 | H9 | 119.9° | 120.0° |
| C3 | C2 | H6 | H7 | 121.2° | 120.0° |
| C2 | N | C1 | C | 179.5° | 123.9° |
| N | C2 | C3 | H8 | 38.4° | 60.0° |
| N | C2 | C3 | H9 | 158.4° | 60.0° |
| N | C2 | H6 | H7 | 121.2° | 120.0° |
| C2 | N | C1 | H3 | 180.0° | 60.0° |
| C2 | N | C1 | H4 | 60.0° | 180.0° |
| C2 | N | C1 | H5 | 60.0° | 60.0° |
| C2 | N | C | H | 180.0° | 60.0° |
| C2 | N | C | H1 | 60.0° | 180.0° |
| C2 | N | C | H2 | 60.0° | 60.0° |
| C1 | N | C2 | H6 | 173.9° | 54.0° |
| C1 | N | C2 | H7 | 65.3° | 173.9° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 119.9° |
| C1 | N | C | H | 0.6° | 176.1° |
| C1 | N | C | H1 | 120.5° | 56.0° |
| C1 | N | C | H2 | 119.4° | 63.9° |
| C | N | C2 | H6 | 6.6° | 70.0° |
| C | N | C2 | H7 | 114.2° | 50.0° |
| C | N | C1 | H3 | 0.5° | 63.9° |
| C | N | C1 | H4 | 119.5° | 56.1° |
| C | N | C1 | H5 | 120.5° | 176.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| H21 | C15 | C14 | H20 | 1.2° | 0.1° |
| H18 | C12 | N5 | H17 | 137.2° | 119.9° |
| H19 | C12 | N5 | H17 | 17.3° | 120.0° |
| H14 | C9 | C8 | H12 | 0.8° | 23.6° |
| H14 | C9 | C8 | H13 | 128.5° | 155.0° |
| H14 | C9 | C10 | H15 | 128.4° | 155.0° |
| H14 | C9 | C10 | H16 | 1.0° | 23.6° |
| H10 | N1 | C3 | H8 | 140.0° | 120.0° |
| H10 | N1 | C3 | H9 | 20.1° | 120.0° |
| H8 | C3 | C2 | H6 | 81.2° | 180.0° |
| H8 | C3 | C2 | H7 | 158.1° | 60.0° |
| H9 | C3 | C2 | H6 | 38.7° | 60.0° |
| H9 | C3 | C2 | H7 | 82.0° | 180.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.1° |
| H | C | H1 | H2 | 120.0° | 120.0° |
