QWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.31Å | 1.32Å | Aromatic |
| C | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C | F | sing | 1.35Å | 1.36Å | |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C8 | C16 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.40Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.73Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.9° | 119.6° |
| C2 | C1 | C | 119.0° | 121.0° |
| C1 | C2 | H13 | 119.6° | 120.2° |
| C2 | C1 | H14 | 120.5° | 119.5° |
| C2 | C3 | C4 | 123.0° | 121.9° |
| C2 | C3 | C17 | 118.9° | 119.3° |
| C3 | C2 | H13 | 119.5° | 120.2° |
| C1 | C | C18 | 123.6° | 121.0° |
| C1 | C | F | 118.2° | 119.5° |
| C | C1 | H14 | 120.5° | 119.5° |
| C4 | C3 | C17 | 117.8° | 118.7° |
| C3 | C4 | N | 124.1° | 120.2° |
| C3 | C4 | H2 | 117.9° | 119.9° |
| C3 | C17 | C18 | 118.6° | 119.6° |
| C3 | C17 | C6 | 118.2° | 118.2° |
| C4 | N | C5 | 117.3° | 122.9° |
| N | C4 | H2 | 117.9° | 119.9° |
| C18 | C | F | 118.2° | 119.6° |
| C | C18 | C17 | 119.0° | 119.5° |
| C | C18 | H12 | 120.5° | 120.3° |
| C18 | C17 | C6 | 122.5° | 122.2° |
| C17 | C18 | H12 | 120.5° | 120.3° |
| C17 | C6 | C5 | 116.7° | 118.4° |
| C17 | C6 | N1 | 115.5° | 120.7° |
| N | C5 | C6 | 125.7° | 121.6° |
| N | C5 | H3 | 117.2° | 119.2° |
| C5 | C6 | N1 | 125.9° | 120.8° |
| C6 | C5 | H3 | 117.1° | 119.2° |
| C6 | N1 | C7 | 129.7° | 120.0° |
| C6 | N1 | H1 | 115.2° | 120.0° |
| N1 | C7 | C8 | 114.7° | 120.0° |
| N1 | C7 | O | 122.8° | 120.0° |
| C7 | N1 | H1 | 115.2° | 120.0° |
| C8 | C9 | C10 | 110.1° | 108.8° |
| C9 | C8 | C7 | 112.4° | 109.3° |
| C9 | C8 | C16 | 107.9° | 110.5° |
| C9 | C8 | H4 | 109.5° | 109.2° |
| C8 | C9 | H10 | 109.3° | 109.6° |
| C8 | C9 | H11 | 109.3° | 109.6° |
| C9 | C10 | N2 | 110.7° | 107.8° |
| C9 | C10 | H5 | 109.2° | 109.8° |
| C9 | C10 | H6 | 109.1° | 109.8° |
| C10 | C9 | H10 | 109.3° | 109.6° |
| C10 | C9 | H11 | 109.3° | 109.6° |
| C8 | C7 | O | 122.2° | 120.0° |
| C7 | C8 | C16 | 107.1° | 109.3° |
| C7 | C8 | H4 | 109.8° | 109.3° |
| C8 | C16 | C15 | 121.2° | 118.9° |
| C8 | C16 | C11 | 120.0° | 121.5° |
| C16 | C8 | H4 | 110.1° | 109.3° |
| C10 | N2 | C11 | 123.1° | 118.9° |
| N2 | C10 | H5 | 109.2° | 109.8° |
| N2 | C10 | H6 | 109.2° | 109.8° |
| C10 | N2 | H9 | 106.0° | 120.6° |
| C15 | C16 | C11 | 118.8° | 119.6° |
| C16 | C15 | C14 | 120.8° | 120.3° |
| C16 | C15 | H7 | 119.6° | 119.8° |
| C16 | C11 | N2 | 120.5° | 120.8° |
| C16 | C11 | C12 | 120.2° | 120.0° |
| C15 | C14 | CL1 | 118.7° | 119.9° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H7 | 119.6° | 119.9° |
| N2 | C11 | C12 | 119.3° | 119.2° |
| C11 | N2 | H9 | 106.0° | 120.5° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C11 | C12 | H8 | 120.0° | 119.9° |
| CL1 | C14 | C13 | 121.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 119.9° |
| C14 | C13 | CL | 121.1° | 120.1° |
| C12 | C13 | CL | 118.7° | 120.0° |
| C13 | C12 | H8 | 120.1° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.8° |
| H10 | C9 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C2 | C1 | C | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 171.5° | 180.0° |
| C1 | C2 | C3 | C17 | 1.6° | 0.1° |
| C2 | C1 | C | C18 | 2.1° | 0.1° |
| C2 | C1 | C | F | 174.6° | 179.8° |
| C3 | C2 | C1 | C | 0.2° | 0.1° |
| C2 | C3 | C4 | C17 | 173.2° | 179.9° |
| C2 | C3 | C4 | N | 170.6° | 179.9° |
| C2 | C3 | C17 | C18 | 0.7° | 0.0° |
| C2 | C3 | C17 | C6 | 172.0° | 179.5° |
| C2 | C3 | C4 | H2 | 9.4° | 0.4° |
| C3 | C2 | C1 | H14 | 179.8° | 179.9° |
| C1 | C | C18 | F | 176.7° | 179.7° |
| C1 | C | C18 | C17 | 3.0° | 0.3° |
| C1 | C | C18 | H12 | 177.0° | 179.3° |
| C | C1 | C2 | H13 | 179.7° | 180.0° |
| C3 | C4 | N | H2 | 180.0° | 179.7° |
| C4 | C3 | C17 | C18 | 172.8° | 179.8° |
| C4 | C3 | C17 | C6 | 1.4° | 0.4° |
| C3 | C4 | N | C5 | 0.8° | 0.3° |
| C4 | C3 | C2 | H13 | 8.5° | 0.1° |
| C17 | C3 | C4 | N | 2.5° | 0.1° |
| C3 | C17 | C18 | C | 1.5° | 0.2° |
| C3 | C17 | C18 | C6 | 170.9° | 179.4° |
| C3 | C17 | C6 | C5 | 1.1° | 0.7° |
| C3 | C17 | C6 | N1 | 166.2° | 179.8° |
| C17 | C3 | C4 | H2 | 177.4° | 179.8° |
| C3 | C17 | C18 | H12 | 178.5° | 179.3° |
| C17 | C3 | C2 | H13 | 178.4° | 180.0° |
| C4 | N | C5 | C6 | 2.1° | 0.0° |
| C4 | N | C5 | H3 | 177.9° | 180.0° |
| C | C18 | C17 | H12 | 180.0° | 179.5° |
| C | C18 | C17 | C6 | 169.4° | 179.6° |
| C18 | C | C1 | H14 | 177.9° | 179.9° |
| F | C | C18 | C17 | 173.7° | 180.0° |
| F | C | C18 | H12 | 6.3° | 0.5° |
| F | C | C1 | H14 | 5.4° | 0.2° |
| C18 | C17 | C6 | C5 | 169.9° | 179.9° |
| C18 | C17 | C6 | N1 | 4.7° | 0.5° |
| C17 | C6 | C5 | N | 3.0° | 0.5° |
| C17 | C6 | C5 | N1 | 163.4° | 179.5° |
| C17 | C6 | N1 | C7 | 123.7° | 158.6° |
| C17 | C6 | N1 | H1 | 56.3° | 21.2° |
| C17 | C6 | C5 | H3 | 177.0° | 179.5° |
| C6 | C17 | C18 | H12 | 10.6° | 0.1° |
| N | C5 | C6 | H3 | 180.0° | 180.0° |
| N | C5 | C6 | N1 | 166.4° | 180.0° |
| C5 | N | C4 | H2 | 179.2° | 180.0° |
| C5 | C6 | N1 | C7 | 39.9° | 20.8° |
| C5 | C6 | N1 | H1 | 140.1° | 159.3° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 161.2° | 178.5° |
| C6 | N1 | C7 | O | 24.9° | 1.5° |
| N1 | C6 | C5 | H3 | 13.6° | 0.0° |
| N1 | C7 | C8 | C9 | 56.5° | 157.8° |
| N1 | C7 | C8 | O | 173.9° | 179.9° |
| N1 | C7 | C8 | C16 | 174.9° | 81.2° |
| N1 | C7 | C8 | H4 | 65.7° | 38.3° |
| C8 | C9 | C10 | H10 | 120.1° | 119.8° |
| C8 | C9 | C10 | H11 | 120.1° | 119.8° |
| C9 | C8 | C7 | C16 | 118.3° | 121.0° |
| C9 | C8 | C7 | H4 | 122.2° | 119.5° |
| C9 | C8 | C7 | O | 117.4° | 22.1° |
| C9 | C8 | C16 | H4 | 119.5° | 120.2° |
| C8 | C9 | C10 | N2 | 53.5° | 63.2° |
| C9 | C8 | C16 | C15 | 147.5° | 159.4° |
| C9 | C8 | C16 | C11 | 33.6° | 20.6° |
| C8 | C9 | C10 | H5 | 66.7° | 56.3° |
| C8 | C9 | C10 | H6 | 173.6° | 177.2° |
| C8 | C9 | H10 | H11 | 119.7° | 120.3° |
| C10 | C9 | C8 | C7 | 59.9° | 171.6° |
| C10 | C9 | C8 | C16 | 57.9° | 51.3° |
| C9 | C10 | N2 | H5 | 120.2° | 119.6° |
| C9 | C10 | N2 | H6 | 120.2° | 119.6° |
| C9 | C10 | N2 | C11 | 23.4° | 44.8° |
| C10 | C9 | C8 | H4 | 177.7° | 68.9° |
| C9 | C10 | H5 | H6 | 119.4° | 120.8° |
| C9 | C10 | N2 | H9 | 145.3° | 135.3° |
| C10 | C9 | H10 | H11 | 119.7° | 120.3° |
| C7 | C8 | C16 | H4 | 119.3° | 119.5° |
| C7 | C8 | C16 | C15 | 91.2° | 39.1° |
| C7 | C8 | C16 | C11 | 87.6° | 140.9° |
| C8 | C7 | N1 | H1 | 18.7° | 1.3° |
| C7 | C8 | C9 | H10 | 60.2° | 51.8° |
| C7 | C8 | C9 | H11 | 180.0° | 68.6° |
| O | C7 | C8 | C16 | 1.0° | 98.9° |
| O | C7 | N1 | H1 | 155.1° | 178.7° |
| O | C7 | C8 | H4 | 120.4° | 141.6° |
| C8 | C16 | C15 | C11 | 178.8° | 180.0° |
| C8 | C16 | C15 | C14 | 177.0° | 179.9° |
| C8 | C16 | C11 | N2 | 3.8° | 0.5° |
| C8 | C16 | C11 | C12 | 177.4° | 179.8° |
| C8 | C16 | C15 | H7 | 3.0° | 0.2° |
| C16 | C8 | C9 | H10 | 178.0° | 68.5° |
| C16 | C8 | C9 | H11 | 62.2° | 171.1° |
| C10 | N2 | C11 | C16 | 2.3° | 13.6° |
| C10 | N2 | C11 | H9 | 121.9° | 180.0° |
| C10 | N2 | C11 | C12 | 176.5° | 166.7° |
| N2 | C10 | H5 | H6 | 119.5° | 120.8° |
| N2 | C10 | C9 | H10 | 173.5° | 56.6° |
| N2 | C10 | C9 | H11 | 66.6° | 176.9° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C16 | C11 | N2 | 177.3° | 179.6° |
| C15 | C16 | C11 | C12 | 1.4° | 0.1° |
| C16 | C15 | C14 | CL1 | 176.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.1° | 0.1° |
| C15 | C16 | C8 | H4 | 28.1° | 80.4° |
| C11 | C16 | C15 | C14 | 1.8° | 0.1° |
| C16 | C11 | N2 | C12 | 178.7° | 179.7° |
| C16 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C16 | C8 | H4 | 153.1° | 99.6° |
| C11 | C16 | C15 | H7 | 178.2° | 179.9° |
| C16 | C11 | C12 | H8 | 179.7° | 179.9° |
| C16 | C11 | N2 | H9 | 119.6° | 166.4° |
| C15 | C14 | CL1 | C13 | 177.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | CL | 178.8° | 180.0° |
| N2 | C11 | C12 | C13 | 178.4° | 179.6° |
| C11 | N2 | C10 | H5 | 96.8° | 74.8° |
| C11 | N2 | C10 | H6 | 143.6° | 164.3° |
| N2 | C11 | C12 | H8 | 1.6° | 0.4° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | CL | 179.2° | 179.9° |
| C12 | C11 | N2 | H9 | 61.7° | 13.3° |
| CL1 | C14 | C13 | C12 | 177.1° | 179.9° |
| CL1 | C14 | C13 | CL | 4.2° | 0.0° |
| CL1 | C14 | C15 | H7 | 4.0° | 0.0° |
| C14 | C13 | C12 | CL | 178.8° | 179.9° |
| C13 | C14 | C15 | H7 | 178.9° | 180.0° |
| C14 | C13 | C12 | H8 | 179.6° | 180.0° |
| CL | C13 | C12 | H8 | 0.8° | 0.1° |
| H4 | C8 | C9 | H10 | 62.2° | 171.3° |
| H4 | C8 | C9 | H11 | 57.6° | 50.9° |
| H5 | C10 | N2 | H9 | 25.1° | 105.1° |
| H5 | C10 | C9 | H10 | 53.3° | 176.2° |
| H5 | C10 | C9 | H11 | 173.2° | 63.5° |
| H6 | C10 | N2 | H9 | 94.5° | 15.7° |
| H6 | C10 | C9 | H10 | 66.3° | 63.0° |
| H6 | C10 | C9 | H11 | 53.5° | 57.4° |
| H13 | C2 | C1 | H14 | 0.3° | 0.0° |
