QPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.41Å | |
| N | C10 | sing | 1.35Å | 1.35Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C10 | C1 | sing | 1.51Å | 1.57Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.73Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.35Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.6° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C16 | C15 | H4 | 119.7° | 120.2° |
| C15 | C16 | H15 | 119.7° | 119.5° |
| C15 | C14 | C13 | 123.2° | 121.9° |
| C15 | C14 | C19 | 119.0° | 119.3° |
| C14 | C15 | H4 | 119.7° | 120.3° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H5 | 119.7° | 119.5° |
| C17 | C16 | H15 | 119.7° | 119.4° |
| C14 | C13 | N1 | 124.2° | 120.2° |
| C13 | C14 | C19 | 117.8° | 118.7° |
| C14 | C13 | H3 | 117.9° | 119.9° |
| C13 | N1 | C12 | 117.5° | 122.8° |
| N1 | C13 | H3 | 117.9° | 119.8° |
| C14 | C19 | C18 | 118.1° | 119.6° |
| C14 | C19 | C11 | 118.1° | 118.2° |
| N1 | C12 | C11 | 125.1° | 121.6° |
| N1 | C12 | H16 | 117.4° | 119.2° |
| C17 | C18 | C19 | 120.9° | 119.5° |
| C18 | C17 | H5 | 119.6° | 119.5° |
| C17 | C18 | H14 | 119.5° | 120.3° |
| C18 | C19 | C11 | 123.8° | 122.2° |
| C19 | C18 | H14 | 119.5° | 120.2° |
| C19 | C11 | C12 | 117.3° | 118.4° |
| C19 | C11 | N | 118.5° | 120.8° |
| C12 | C11 | N | 124.1° | 120.8° |
| C11 | C12 | H16 | 117.4° | 119.2° |
| C11 | N | C10 | 127.2° | 120.0° |
| C11 | N | H13 | 116.4° | 120.0° |
| N | C10 | C1 | 114.6° | 120.0° |
| N | C10 | O2 | 123.5° | 120.0° |
| C10 | N | H13 | 116.4° | 120.0° |
| C | O | C1 | 116.9° | 114.0° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C1 | C10 | 103.0° | 109.5° |
| O | C1 | C2 | 114.0° | 109.4° |
| O | C1 | C9 | 109.8° | 109.4° |
| C1 | C10 | O2 | 121.9° | 120.0° |
| C10 | C1 | C2 | 104.4° | 109.4° |
| C10 | C1 | C9 | 113.2° | 109.4° |
| C2 | C1 | C9 | 112.1° | 109.7° |
| C1 | C2 | C3 | 110.7° | 108.3° |
| C1 | C2 | H8 | 109.2° | 109.7° |
| C1 | C2 | H9 | 109.2° | 109.7° |
| C1 | C9 | C8 | 120.8° | 118.7° |
| C1 | C9 | C4 | 120.9° | 121.4° |
| C2 | C3 | O1 | 111.1° | 108.4° |
| C2 | C3 | H6 | 109.1° | 109.7° |
| C2 | C3 | H7 | 109.1° | 109.8° |
| C3 | C2 | H8 | 109.2° | 109.7° |
| C3 | C2 | H9 | 109.2° | 109.7° |
| C8 | C9 | C4 | 118.3° | 119.9° |
| C9 | C8 | C7 | 120.0° | 120.4° |
| C9 | C8 | H2 | 120.0° | 119.8° |
| C9 | C4 | O1 | 122.7° | 121.8° |
| C9 | C4 | C5 | 121.9° | 119.7° |
| C8 | C7 | CL | 119.8° | 120.1° |
| C8 | C7 | C6 | 119.9° | 119.9° |
| C7 | C8 | H2 | 120.0° | 119.8° |
| C3 | O1 | C4 | 114.6° | 117.8° |
| O1 | C3 | H6 | 109.0° | 109.7° |
| O1 | C3 | H7 | 109.1° | 109.6° |
| O1 | C4 | C5 | 115.4° | 118.5° |
| C4 | C5 | C6 | 117.9° | 120.2° |
| C4 | C5 | H1 | 121.0° | 119.9° |
| CL | C7 | C6 | 120.1° | 120.0° |
| C7 | C6 | C5 | 121.9° | 119.9° |
| C7 | C6 | F | 119.1° | 120.0° |
| C5 | C6 | F | 119.0° | 120.1° |
| C6 | C5 | H1 | 121.0° | 119.9° |
| H6 | C3 | H7 | 109.5° | 109.7° |
| H8 | C2 | H9 | 109.5° | 109.7° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 178.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C19 | 178.8° | 180.0° |
| C15 | C14 | C13 | N1 | 178.7° | 179.9° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | C11 | 178.4° | 180.0° |
| C15 | C14 | C13 | H3 | 1.3° | 0.0° |
| C14 | C15 | C16 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H4 | 179.8° | 180.0° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C14 | C13 | N1 | H3 | 180.0° | 179.9° |
| C14 | C13 | N1 | C12 | 0.1° | 0.1° |
| C13 | C14 | C19 | C18 | 178.9° | 180.0° |
| C13 | C14 | C19 | C11 | 0.4° | 0.1° |
| C13 | C14 | C15 | H4 | 1.4° | 0.1° |
| N1 | C13 | C14 | C19 | 0.0° | 0.1° |
| C13 | N1 | C12 | C11 | 0.2° | 0.0° |
| C13 | N1 | C12 | H16 | 179.8° | 179.9° |
| C14 | C19 | C18 | C17 | 0.2° | 0.0° |
| C14 | C19 | C18 | C11 | 178.3° | 180.0° |
| C14 | C19 | C11 | C12 | 0.7° | 0.0° |
| C14 | C19 | C11 | N | 175.9° | 180.0° |
| C19 | C14 | C13 | H3 | 180.0° | 180.0° |
| C19 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C19 | C18 | H14 | 179.8° | 180.0° |
| N1 | C12 | C11 | C19 | 0.6° | 0.0° |
| N1 | C12 | C11 | H16 | 180.0° | 180.0° |
| N1 | C12 | C11 | N | 175.8° | 180.0° |
| C12 | N1 | C13 | H3 | 179.9° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 178.2° | 180.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C19 | C11 | C12 | 179.1° | 180.0° |
| C18 | C19 | C11 | N | 2.5° | 0.0° |
| C19 | C18 | C17 | H5 | 179.8° | 180.0° |
| C19 | C11 | C12 | N | 176.4° | 180.0° |
| C19 | C11 | N | C10 | 92.4° | 161.2° |
| C19 | C11 | N | H13 | 87.6° | 18.8° |
| C11 | C19 | C18 | H14 | 1.8° | 0.0° |
| C19 | C11 | C12 | H16 | 179.3° | 180.0° |
| C12 | C11 | N | C10 | 84.0° | 18.8° |
| C12 | C11 | N | H13 | 96.0° | 161.2° |
| C11 | N | C10 | H13 | 180.0° | 180.0° |
| C11 | N | C10 | C1 | 173.9° | 174.8° |
| C11 | N | C10 | O2 | 3.3° | 5.2° |
| N | C11 | C12 | H16 | 4.3° | 0.0° |
| N | C10 | C1 | O | 31.1° | 37.2° |
| N | C10 | C1 | O2 | 177.3° | 180.0° |
| N | C10 | C1 | C2 | 88.3° | 157.2° |
| N | C10 | C1 | C9 | 149.6° | 82.6° |
| C | O | C1 | C10 | 169.9° | 64.4° |
| C | O | C1 | C2 | 57.5° | 55.6° |
| C | O | C1 | C9 | 69.3° | 175.8° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C1 | C10 | C2 | 119.4° | 119.9° |
| O | C1 | C10 | C9 | 118.5° | 119.8° |
| O | C1 | C10 | O2 | 151.6° | 142.7° |
| O | C1 | C2 | C9 | 125.6° | 120.0° |
| O | C1 | C2 | C3 | 161.9° | 168.2° |
| O | C1 | C9 | C8 | 44.7° | 42.1° |
| O | C1 | C9 | C4 | 136.6° | 137.9° |
| O | C1 | C2 | H8 | 77.9° | 72.1° |
| O | C1 | C2 | H9 | 41.7° | 48.5° |
| C1 | O | C | H10 | 180.0° | 64.4° |
| C1 | O | C | H11 | 60.0° | 55.6° |
| C1 | O | C | H12 | 60.0° | 175.6° |
| C10 | C1 | C2 | C9 | 122.8° | 120.0° |
| C10 | C1 | C2 | C3 | 86.5° | 71.8° |
| C10 | C1 | C9 | C8 | 69.7° | 77.8° |
| C10 | C1 | C9 | C4 | 108.9° | 102.2° |
| C10 | C1 | C2 | H8 | 33.7° | 47.9° |
| C10 | C1 | C2 | H9 | 153.3° | 168.5° |
| C1 | C10 | N | H13 | 6.1° | 5.2° |
| O2 | C10 | C1 | C2 | 89.0° | 22.8° |
| O2 | C10 | C1 | C9 | 33.1° | 97.4° |
| O2 | C10 | N | H13 | 176.7° | 174.8° |
| C1 | C2 | C3 | H8 | 120.2° | 119.7° |
| C1 | C2 | C3 | H9 | 120.2° | 119.7° |
| C2 | C1 | C9 | C8 | 172.6° | 162.2° |
| C2 | C1 | C9 | C4 | 8.8° | 17.8° |
| C1 | C2 | C3 | O1 | 59.8° | 64.7° |
| C1 | C2 | C3 | H6 | 60.4° | 175.6° |
| C1 | C2 | C3 | H7 | 179.9° | 55.0° |
| C1 | C2 | H8 | H9 | 119.4° | 120.6° |
| C9 | C1 | C2 | C3 | 36.3° | 48.2° |
| C1 | C9 | C8 | C4 | 178.7° | 180.0° |
| C1 | C9 | C8 | C7 | 178.5° | 179.9° |
| C1 | C9 | C4 | O1 | 1.9° | 0.5° |
| C1 | C9 | C4 | C5 | 179.1° | 179.8° |
| C1 | C9 | C8 | H2 | 1.5° | 0.2° |
| C9 | C1 | C2 | H8 | 156.5° | 167.9° |
| C9 | C1 | C2 | H9 | 83.8° | 71.5° |
| C2 | C3 | O1 | H6 | 120.3° | 119.7° |
| C2 | C3 | O1 | H7 | 120.3° | 119.8° |
| C2 | C3 | O1 | C4 | 53.8° | 49.2° |
| C2 | C3 | H6 | H7 | 119.2° | 120.6° |
| C3 | C2 | H8 | H9 | 119.5° | 120.5° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C8 | C9 | C4 | O1 | 179.4° | 179.5° |
| C8 | C9 | C4 | C5 | 0.5° | 0.2° |
| C9 | C8 | C7 | CL | 173.9° | 180.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.1° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C4 | O1 | C3 | 24.8° | 17.2° |
| C9 | C4 | O1 | C5 | 179.0° | 179.7° |
| C9 | C4 | C5 | C6 | 0.2° | 0.1° |
| C9 | C4 | C5 | H1 | 179.8° | 179.8° |
| C4 | C9 | C8 | H2 | 179.9° | 179.8° |
| C8 | C7 | CL | C6 | 174.8° | 179.9° |
| C8 | C7 | C6 | C5 | 1.3° | 0.2° |
| C8 | C7 | C6 | F | 179.6° | 179.9° |
| C3 | O1 | C4 | C5 | 156.2° | 163.0° |
| O1 | C3 | H6 | H7 | 119.3° | 120.5° |
| O1 | C3 | C2 | H8 | 180.0° | 175.5° |
| O1 | C3 | C2 | H9 | 60.4° | 55.0° |
| O1 | C4 | C5 | C6 | 179.2° | 179.6° |
| O1 | C4 | C5 | H1 | 0.8° | 0.5° |
| C4 | O1 | C3 | H6 | 66.5° | 168.9° |
| C4 | O1 | C3 | H7 | 174.0° | 70.6° |
| C4 | C5 | C6 | C7 | 0.7° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | F | 179.0° | 180.0° |
| CL | C7 | C6 | C5 | 173.6° | 179.9° |
| CL | C7 | C6 | F | 4.8° | 0.0° |
| CL | C7 | C8 | H2 | 6.1° | 0.1° |
| C7 | C6 | C5 | F | 178.4° | 179.9° |
| C7 | C6 | C5 | H1 | 179.3° | 180.0° |
| C6 | C7 | C8 | H2 | 179.0° | 180.0° |
| F | C6 | C5 | H1 | 0.9° | 0.1° |
| H4 | C15 | C16 | H15 | 0.2° | 0.0° |
| H5 | C17 | C18 | H14 | 0.1° | 0.0° |
| H5 | C17 | C16 | H15 | 0.0° | 0.0° |
| H6 | C3 | C2 | H8 | 59.8° | 55.8° |
| H6 | C3 | C2 | H9 | 179.4° | 64.7° |
| H7 | C3 | C2 | H8 | 59.7° | 64.8° |
| H7 | C3 | C2 | H9 | 59.9° | 174.7° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
