QKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| F | C | sing | 1.35Å | 1.36Å | |
| C | C18 | doub | 1.36Å | 1.36Å | 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 |
| C18 | C17 | 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 | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C16 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | O1 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.38Å | |
| C11 | 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 | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| 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) |
| C2 | C1 | C | 119.2° | 121.0° |
| C1 | C2 | C3 | 120.8° | 119.6° |
| C1 | C2 | H13 | 119.6° | 120.2° |
| C2 | C1 | H14 | 120.4° | 119.5° |
| C1 | C | F | 118.2° | 119.5° |
| C1 | C | C18 | 123.5° | 120.9° |
| C | C1 | H14 | 120.4° | 119.5° |
| C2 | C3 | C4 | 123.1° | 122.0° |
| C2 | C3 | C17 | 118.9° | 119.3° |
| C3 | C2 | H13 | 119.6° | 120.2° |
| F | C | C18 | 118.3° | 119.6° |
| C | C18 | C17 | 118.9° | 119.5° |
| C | C18 | H12 | 120.6° | 120.3° |
| C4 | C3 | C17 | 117.9° | 118.7° |
| C3 | C4 | N | 124.1° | 120.2° |
| C3 | C4 | H2 | 117.9° | 119.9° |
| C3 | C17 | C18 | 118.7° | 119.7° |
| C3 | C17 | C6 | 118.1° | 118.2° |
| C4 | N | C5 | 117.4° | 122.9° |
| N | C4 | H2 | 118.0° | 119.9° |
| C18 | C17 | C6 | 123.0° | 122.2° |
| C17 | C18 | H12 | 120.6° | 120.2° |
| C17 | C6 | C5 | 116.8° | 118.4° |
| C17 | C6 | N1 | 116.1° | 120.8° |
| N | C5 | C6 | 125.6° | 121.6° |
| N | C5 | H3 | 117.2° | 119.2° |
| C5 | C6 | N1 | 125.4° | 120.8° |
| C6 | C5 | H3 | 117.2° | 119.2° |
| C6 | N1 | C7 | 130.0° | 120.0° |
| C6 | N1 | H1 | 115.0° | 120.0° |
| N1 | C7 | C8 | 114.7° | 120.0° |
| N1 | C7 | O | 123.1° | 119.9° |
| C7 | N1 | H1 | 115.0° | 120.0° |
| C8 | C7 | O | 122.1° | 120.0° |
| C7 | C8 | C9 | 111.8° | 109.5° |
| C7 | C8 | C16 | 108.8° | 109.4° |
| C7 | C8 | H4 | 109.0° | 109.4° |
| C9 | C8 | C16 | 109.0° | 109.7° |
| C8 | C9 | C10 | 109.6° | 108.3° |
| C9 | C8 | H4 | 109.0° | 109.4° |
| C8 | C9 | H10 | 109.4° | 109.7° |
| C8 | C9 | H11 | 109.4° | 109.7° |
| C8 | C16 | C15 | 121.2° | 118.8° |
| C8 | C16 | C11 | 120.6° | 121.4° |
| C16 | C8 | H4 | 109.2° | 109.4° |
| C9 | C10 | O1 | 112.1° | 108.4° |
| C9 | C10 | H5 | 108.8° | 109.6° |
| C9 | C10 | H6 | 108.8° | 109.7° |
| C10 | C9 | H10 | 109.4° | 109.7° |
| C10 | C9 | H11 | 109.4° | 109.7° |
| C15 | C16 | C11 | 118.2° | 119.8° |
| C16 | C15 | C14 | 119.8° | 120.4° |
| C16 | C15 | H8 | 120.1° | 119.8° |
| C16 | C11 | O1 | 123.2° | 121.8° |
| C16 | C11 | C12 | 121.4° | 119.7° |
| C10 | O1 | C11 | 116.8° | 117.9° |
| O1 | C10 | H5 | 108.8° | 109.7° |
| O1 | C10 | H6 | 108.8° | 109.7° |
| C15 | C14 | CL | 118.9° | 120.0° |
| C15 | C14 | C13 | 121.7° | 119.9° |
| C14 | C15 | H8 | 120.1° | 119.8° |
| O1 | C11 | C12 | 115.3° | 118.5° |
| C11 | C12 | C13 | 119.6° | 120.3° |
| C11 | C12 | H9 | 120.2° | 119.9° |
| CL | C14 | C13 | 119.3° | 120.0° |
| C14 | C13 | C12 | 119.3° | 119.9° |
| C14 | C13 | H7 | 120.3° | 120.0° |
| C12 | C13 | H7 | 120.4° | 120.1° |
| C13 | C12 | H9 | 120.2° | 119.9° |
| H5 | C10 | H6 | 109.5° | 109.7° |
| H10 | C9 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C2 | C1 | C | F | 174.8° | 179.8° |
| C2 | C1 | C | C18 | 2.1° | 0.2° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C3 | C17 | 1.1° | 0.1° |
| C | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C | F | C18 | 177.1° | 179.7° |
| C1 | C | C18 | C17 | 1.0° | 0.3° |
| C1 | C | C18 | H12 | 179.0° | 179.2° |
| C | C1 | C2 | H13 | 179.0° | 180.0° |
| C2 | C3 | C4 | C17 | 176.8° | 179.9° |
| C2 | C3 | C4 | N | 175.0° | 180.0° |
| C2 | C3 | C17 | C18 | 2.2° | 0.1° |
| C2 | C3 | C17 | C6 | 173.5° | 179.5° |
| C2 | C3 | C4 | H2 | 5.0° | 0.4° |
| C3 | C2 | C1 | H14 | 179.0° | 180.0° |
| F | C | C18 | C17 | 176.0° | 180.0° |
| F | C | C18 | H12 | 4.0° | 0.4° |
| F | C | C1 | H14 | 5.2° | 0.2° |
| C | C18 | C17 | C3 | 1.2° | 0.3° |
| C | C18 | C17 | H12 | 180.0° | 179.6° |
| C | C18 | C17 | C6 | 174.3° | 179.6° |
| C18 | C | C1 | H14 | 177.9° | 179.8° |
| C3 | C4 | N | H2 | 180.0° | 179.7° |
| C4 | C3 | C17 | C18 | 179.2° | 179.8° |
| C4 | C3 | C17 | C6 | 3.4° | 0.4° |
| C3 | C4 | N | C5 | 0.7° | 0.3° |
| C4 | C3 | C2 | H13 | 2.1° | 0.1° |
| C17 | C3 | C4 | N | 1.8° | 0.0° |
| C3 | C17 | C18 | C6 | 175.5° | 179.3° |
| C3 | C17 | C6 | C5 | 2.7° | 0.7° |
| C3 | C17 | C6 | N1 | 163.3° | 179.8° |
| C17 | C3 | C4 | H2 | 178.2° | 179.7° |
| C3 | C17 | C18 | H12 | 178.8° | 179.3° |
| C17 | C3 | C2 | H13 | 178.8° | 180.0° |
| C4 | N | C5 | C6 | 1.5° | 0.0° |
| C4 | N | C5 | H3 | 178.6° | 180.0° |
| C18 | C17 | C6 | C5 | 178.3° | 179.9° |
| C18 | C17 | C6 | N1 | 12.3° | 0.5° |
| C17 | C6 | C5 | N | 0.3° | 0.5° |
| C17 | C6 | C5 | N1 | 164.5° | 179.5° |
| C17 | C6 | N1 | C7 | 137.6° | 159.0° |
| C17 | C6 | N1 | H1 | 42.4° | 20.8° |
| C17 | C6 | C5 | H3 | 179.7° | 179.5° |
| C6 | C17 | C18 | H12 | 5.7° | 0.1° |
| N | C5 | C6 | H3 | 180.0° | 180.0° |
| N | C5 | C6 | N1 | 164.3° | 180.0° |
| C5 | N | C4 | H2 | 179.3° | 179.9° |
| C5 | C6 | N1 | C7 | 27.0° | 20.5° |
| C5 | C6 | N1 | H1 | 153.0° | 159.8° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 158.7° | 178.5° |
| C6 | N1 | C7 | O | 26.3° | 1.5° |
| N1 | C6 | C5 | H3 | 15.7° | 0.0° |
| N1 | C7 | C8 | O | 175.1° | 180.0° |
| N1 | C7 | C8 | C9 | 64.4° | 159.6° |
| N1 | C7 | C8 | C16 | 175.1° | 80.1° |
| N1 | C7 | C8 | H4 | 56.1° | 39.7° |
| C7 | C8 | C9 | C16 | 120.4° | 120.1° |
| C7 | C8 | C9 | H4 | 120.5° | 119.9° |
| C7 | C8 | C16 | H4 | 118.9° | 119.9° |
| C7 | C8 | C9 | C10 | 70.2° | 168.3° |
| C7 | C8 | C16 | C15 | 81.0° | 42.2° |
| C7 | C8 | C16 | C11 | 98.4° | 137.9° |
| C8 | C7 | N1 | H1 | 21.3° | 1.2° |
| C7 | C8 | C9 | H10 | 49.9° | 48.6° |
| C7 | C8 | C9 | H11 | 169.8° | 72.0° |
| O | C7 | C8 | C9 | 110.6° | 20.4° |
| O | C7 | C8 | C16 | 9.8° | 99.8° |
| O | C7 | N1 | H1 | 153.7° | 178.8° |
| O | C7 | C8 | H4 | 128.9° | 140.3° |
| C9 | C8 | C16 | H4 | 118.9° | 120.0° |
| C8 | C9 | C10 | H10 | 120.0° | 119.7° |
| C8 | C9 | C10 | H11 | 120.0° | 119.7° |
| C9 | C8 | C16 | C15 | 156.8° | 162.3° |
| C9 | C8 | C16 | C11 | 23.8° | 17.8° |
| C8 | C9 | C10 | O1 | 61.0° | 64.7° |
| C8 | C9 | C10 | H5 | 59.4° | 54.9° |
| C8 | C9 | C10 | H6 | 178.6° | 175.5° |
| C8 | C9 | H10 | H11 | 119.9° | 120.6° |
| C16 | C8 | C9 | C10 | 50.2° | 48.3° |
| C8 | C16 | C15 | C11 | 179.4° | 179.9° |
| C8 | C16 | C15 | C14 | 178.0° | 179.9° |
| C8 | C16 | C11 | O1 | 4.5° | 0.4° |
| C8 | C16 | C11 | C12 | 178.6° | 179.8° |
| C8 | C16 | C15 | H8 | 2.0° | 0.2° |
| C16 | C8 | C9 | H10 | 170.2° | 71.5° |
| C16 | C8 | C9 | H11 | 69.8° | 167.9° |
| C9 | C10 | O1 | H5 | 120.4° | 119.7° |
| C9 | C10 | O1 | H6 | 120.4° | 119.8° |
| C9 | C10 | O1 | C11 | 41.4° | 49.1° |
| C10 | C9 | C8 | H4 | 169.3° | 71.8° |
| C9 | C10 | H5 | H6 | 118.8° | 120.6° |
| C10 | C9 | H10 | H11 | 119.9° | 120.5° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C11 | O1 | 176.1° | 179.7° |
| C15 | C16 | C11 | C12 | 0.8° | 0.2° |
| C16 | C15 | C14 | CL | 174.7° | 179.9° |
| C16 | C15 | C14 | C13 | 1.6° | 0.1° |
| C15 | C16 | C8 | H4 | 37.9° | 77.7° |
| C16 | C11 | O1 | C10 | 12.9° | 17.1° |
| C11 | C16 | C15 | C14 | 1.4° | 0.0° |
| C16 | C11 | O1 | C12 | 177.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C16 | C8 | H4 | 142.8° | 102.2° |
| C11 | C16 | C15 | H8 | 178.6° | 179.9° |
| C16 | C11 | C12 | H9 | 179.7° | 179.9° |
| C10 | O1 | C11 | C12 | 170.1° | 163.1° |
| O1 | C10 | H5 | H6 | 118.8° | 120.6° |
| O1 | C10 | C9 | H10 | 178.9° | 55.0° |
| O1 | C10 | C9 | H11 | 59.0° | 175.6° |
| C15 | C14 | CL | C13 | 176.4° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.1° |
| C15 | C14 | C13 | H7 | 179.0° | 179.9° |
| O1 | C11 | C12 | C13 | 176.9° | 179.7° |
| C11 | O1 | C10 | H5 | 79.0° | 70.5° |
| C11 | O1 | C10 | H6 | 161.8° | 168.9° |
| O1 | C11 | C12 | H9 | 3.2° | 0.3° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.7° | 180.0° |
| CL | C14 | C13 | C12 | 175.3° | 179.9° |
| CL | C14 | C13 | H7 | 4.7° | 0.1° |
| CL | C14 | C15 | H8 | 5.3° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 178.4° | 180.0° |
| C14 | C13 | C12 | H9 | 179.6° | 180.0° |
| H4 | C8 | C9 | H10 | 70.7° | 168.5° |
| H4 | C8 | C9 | H11 | 49.3° | 47.9° |
| H5 | C10 | C9 | H10 | 60.7° | 174.7° |
| H5 | C10 | C9 | H11 | 179.4° | 64.7° |
| H6 | C10 | C9 | H10 | 58.5° | 64.8° |
| H6 | C10 | C9 | H11 | 61.4° | 55.8° |
| H7 | C13 | C12 | H9 | 0.3° | 0.0° |
| H13 | C2 | C1 | H14 | 1.0° | 0.0° |
