QYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.36Å | |
| C17 | C18 | doub | 1.36Å | 1.36Å | 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 | 1.36Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C10 | C1 | sing | 1.51Å | 1.56Å | |
| C10 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| 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 | |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.8° | 119.6° |
| C15 | C16 | C17 | 119.0° | 121.0° |
| C16 | C15 | H5 | 119.6° | 120.2° |
| C15 | C16 | H6 | 120.5° | 119.5° |
| C15 | C14 | C13 | 123.0° | 122.0° |
| C15 | C14 | C19 | 119.1° | 119.3° |
| C14 | C15 | H5 | 119.6° | 120.2° |
| C16 | C17 | F | 118.0° | 119.5° |
| C16 | C17 | C18 | 123.6° | 120.9° |
| C17 | C16 | H6 | 120.5° | 119.5° |
| C14 | C13 | N1 | 124.3° | 120.2° |
| C13 | C14 | C19 | 117.9° | 118.7° |
| C14 | C13 | H4 | 117.9° | 119.9° |
| C13 | N1 | C12 | 117.4° | 122.9° |
| N1 | C13 | H4 | 117.9° | 120.0° |
| C14 | C19 | C18 | 118.5° | 119.6° |
| C14 | C19 | C11 | 117.9° | 118.2° |
| N1 | C12 | C11 | 125.2° | 121.6° |
| N1 | C12 | H8 | 117.4° | 119.2° |
| F | C17 | C18 | 118.4° | 119.6° |
| C17 | C18 | C19 | 118.9° | 119.5° |
| C17 | C18 | H7 | 120.5° | 120.2° |
| C18 | C19 | C11 | 123.7° | 122.2° |
| C19 | C18 | H7 | 120.5° | 120.2° |
| C19 | C11 | C12 | 117.4° | 118.4° |
| C19 | C11 | N | 119.1° | 120.8° |
| C12 | C11 | N | 123.5° | 120.8° |
| C11 | C12 | H8 | 117.4° | 119.2° |
| C11 | N | C10 | 126.1° | 120.0° |
| C11 | N | H9 | 116.9° | 120.0° |
| N | C10 | C1 | 117.0° | 120.0° |
| N | C10 | O2 | 123.4° | 120.0° |
| C10 | N | H9 | 117.0° | 120.0° |
| C | O | C1 | 117.7° | 114.0° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C1 | C10 | 107.6° | 109.5° |
| O | C1 | C2 | 99.1° | 109.4° |
| O | C1 | C9 | 114.5° | 109.5° |
| C1 | C10 | O2 | 119.6° | 120.0° |
| C10 | C1 | C2 | 105.6° | 109.4° |
| C10 | C1 | C9 | 114.4° | 109.3° |
| C2 | C1 | C9 | 114.3° | 109.7° |
| C1 | C2 | C3 | 112.5° | 108.4° |
| C1 | C2 | H15 | 108.7° | 109.7° |
| C1 | C2 | H16 | 108.7° | 109.7° |
| C1 | C9 | C8 | 121.3° | 118.7° |
| C1 | C9 | C4 | 120.1° | 121.4° |
| C2 | C3 | O1 | 112.6° | 108.4° |
| C2 | C3 | H13 | 108.7° | 109.7° |
| C2 | C3 | H14 | 108.7° | 109.7° |
| C3 | C2 | H15 | 108.7° | 109.7° |
| C3 | C2 | H16 | 108.7° | 109.6° |
| C8 | C9 | C4 | 118.4° | 119.8° |
| C9 | C8 | C7 | 119.4° | 120.3° |
| C9 | C8 | H3 | 120.3° | 119.9° |
| C9 | C4 | O1 | 122.5° | 121.8° |
| C9 | C4 | C5 | 121.7° | 119.8° |
| C8 | C7 | CL | 118.9° | 120.0° |
| C8 | C7 | C6 | 121.9° | 120.0° |
| C7 | C8 | H3 | 120.3° | 119.8° |
| C3 | O1 | C4 | 113.8° | 117.9° |
| O1 | C3 | H13 | 108.7° | 109.7° |
| O1 | C3 | H14 | 108.7° | 109.7° |
| CL | C7 | C6 | 119.1° | 120.0° |
| O1 | C4 | C5 | 115.8° | 118.5° |
| C4 | C5 | C6 | 119.3° | 120.2° |
| C4 | C5 | H1 | 120.3° | 119.9° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C6 | C5 | H1 | 120.4° | 119.9° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.7° |
| H15 | C2 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.3° | 0.0° |
| C15 | C16 | C17 | F | 178.3° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C19 | 179.3° | 180.0° |
| C15 | C14 | C13 | N1 | 178.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.6° | 0.0° |
| C15 | C14 | C19 | C11 | 179.7° | 179.9° |
| C15 | C14 | C13 | H4 | 1.2° | 0.1° |
| C14 | C15 | C16 | H6 | 179.9° | 180.0° |
| C16 | C17 | F | C18 | 178.7° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.1° |
| C17 | C16 | C15 | H5 | 179.8° | 180.0° |
| C16 | C17 | C18 | H7 | 179.4° | 179.9° |
| C14 | C13 | N1 | H4 | 180.0° | 179.9° |
| C14 | C13 | N1 | C12 | 0.9° | 0.0° |
| C13 | C14 | C19 | C18 | 178.7° | 179.9° |
| C13 | C14 | C19 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | H5 | 1.0° | 0.0° |
| N1 | C13 | C14 | C19 | 0.5° | 0.0° |
| C13 | N1 | C12 | C11 | 0.5° | 0.0° |
| C13 | N1 | C12 | H8 | 179.6° | 180.0° |
| C14 | C19 | C18 | C17 | 0.8° | 0.1° |
| C14 | C19 | C18 | C11 | 179.0° | 179.9° |
| C14 | C19 | C11 | C12 | 0.7° | 0.1° |
| C14 | C19 | C11 | N | 177.7° | 180.0° |
| C19 | C14 | C13 | H4 | 179.5° | 180.0° |
| C19 | C14 | C15 | H5 | 179.7° | 180.0° |
| C14 | C19 | C18 | H7 | 179.2° | 179.9° |
| N1 | C12 | C11 | C19 | 0.3° | 0.0° |
| N1 | C12 | C11 | H8 | 180.0° | 179.9° |
| N1 | C12 | C11 | N | 177.2° | 180.0° |
| C12 | N1 | C13 | H4 | 179.1° | 180.0° |
| F | C17 | C18 | C19 | 177.9° | 180.0° |
| F | C17 | C16 | H6 | 1.7° | 0.0° |
| F | C17 | C18 | H7 | 2.1° | 0.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C11 | 179.8° | 180.0° |
| C18 | C17 | C16 | H6 | 179.7° | 179.9° |
| C18 | C19 | C11 | C12 | 178.3° | 179.9° |
| C18 | C19 | C11 | N | 1.3° | 0.1° |
| C19 | C11 | C12 | N | 176.8° | 179.9° |
| C19 | C11 | N | C10 | 102.8° | 161.1° |
| C11 | C19 | C18 | H7 | 0.2° | 0.1° |
| C19 | C11 | C12 | H8 | 179.6° | 179.9° |
| C19 | C11 | N | H9 | 77.3° | 18.9° |
| C12 | C11 | N | C10 | 74.0° | 18.8° |
| C12 | C11 | N | H9 | 106.0° | 161.2° |
| C11 | N | C10 | H9 | 180.0° | 180.0° |
| C11 | N | C10 | C1 | 178.6° | 174.7° |
| C11 | N | C10 | O2 | 1.2° | 5.3° |
| N | C11 | C12 | H8 | 2.8° | 0.0° |
| N | C10 | C1 | O | 21.1° | 37.0° |
| N | C10 | C1 | O2 | 177.5° | 180.0° |
| N | C10 | C1 | C2 | 84.0° | 156.9° |
| N | C10 | C1 | C9 | 149.6° | 82.9° |
| C | O | C1 | C10 | 88.3° | 61.3° |
| C | O | C1 | C2 | 162.0° | 58.5° |
| C | O | C1 | C9 | 40.0° | 178.8° |
| 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 | 105.1° | 119.9° |
| O | C1 | C10 | C9 | 128.4° | 120.0° |
| O | C1 | C10 | O2 | 161.4° | 143.0° |
| O | C1 | C2 | C9 | 122.2° | 120.1° |
| O | C1 | C2 | C3 | 148.3° | 168.2° |
| O | C1 | C9 | C8 | 66.5° | 42.7° |
| O | C1 | C9 | C4 | 119.8° | 137.8° |
| C1 | O | C | H10 | 180.0° | 59.1° |
| C1 | O | C | H11 | 60.0° | 60.8° |
| C1 | O | C | H12 | 60.0° | 179.1° |
| O | C1 | C2 | H15 | 91.3° | 72.0° |
| O | C1 | C2 | H16 | 27.8° | 48.6° |
| C10 | C1 | C2 | C9 | 126.5° | 119.9° |
| C10 | C1 | C2 | C3 | 100.5° | 71.9° |
| C10 | C1 | C9 | C8 | 58.3° | 77.3° |
| C10 | C1 | C9 | C4 | 115.4° | 102.2° |
| C1 | C10 | N | H9 | 1.4° | 5.3° |
| C10 | C1 | C2 | H15 | 20.0° | 48.0° |
| C10 | C1 | C2 | H16 | 139.0° | 168.5° |
| O2 | C10 | C1 | C2 | 93.5° | 23.1° |
| O2 | C10 | C1 | C9 | 32.9° | 97.0° |
| O2 | C10 | N | H9 | 178.8° | 174.7° |
| C1 | C2 | C3 | H15 | 120.5° | 119.8° |
| C1 | C2 | C3 | H16 | 120.5° | 119.7° |
| C2 | C1 | C9 | C8 | 179.9° | 162.8° |
| C2 | C1 | C9 | C4 | 6.4° | 17.8° |
| C1 | C2 | C3 | O1 | 50.8° | 64.6° |
| C1 | C2 | C3 | H13 | 69.7° | 175.7° |
| C1 | C2 | C3 | H14 | 171.3° | 55.1° |
| C1 | C2 | H15 | H16 | 118.6° | 120.5° |
| C9 | C1 | C2 | C3 | 26.0° | 48.1° |
| C1 | C9 | C8 | C4 | 173.8° | 179.5° |
| C1 | C9 | C8 | C7 | 174.7° | 179.8° |
| C1 | C9 | C4 | O1 | 10.8° | 0.6° |
| C1 | C9 | C4 | C5 | 171.9° | 179.8° |
| C1 | C9 | C8 | H3 | 5.3° | 0.4° |
| C9 | C1 | C2 | H15 | 146.5° | 167.9° |
| C9 | C1 | C2 | H16 | 94.4° | 71.6° |
| C2 | C3 | O1 | H13 | 120.5° | 119.7° |
| C2 | C3 | O1 | H14 | 120.5° | 119.7° |
| C2 | C3 | O1 | C4 | 55.5° | 49.2° |
| C2 | C3 | H13 | H14 | 118.6° | 120.6° |
| C3 | C2 | H15 | H16 | 118.6° | 120.5° |
| C9 | C8 | C7 | H3 | 180.0° | 179.8° |
| C9 | C8 | C7 | CL | 172.5° | 179.8° |
| C8 | C9 | C4 | O1 | 175.3° | 179.9° |
| C8 | C9 | C4 | C5 | 2.0° | 0.3° |
| C9 | C8 | C7 | C6 | 3.4° | 0.2° |
| C4 | C9 | C8 | C7 | 0.9° | 0.3° |
| C9 | C4 | O1 | C3 | 35.5° | 17.4° |
| C9 | C4 | O1 | C5 | 177.5° | 179.6° |
| C9 | C4 | C5 | C6 | 2.4° | 0.2° |
| C9 | C4 | C5 | H1 | 177.6° | 179.9° |
| C4 | C9 | C8 | H3 | 179.2° | 179.9° |
| C8 | C7 | CL | C6 | 176.0° | 180.0° |
| C8 | C7 | C6 | C5 | 3.0° | 0.1° |
| C8 | C7 | C6 | H2 | 177.0° | 179.9° |
| C3 | O1 | C4 | C5 | 147.0° | 162.9° |
| O1 | C3 | H13 | H14 | 118.6° | 120.5° |
| O1 | C3 | C2 | H15 | 171.3° | 175.6° |
| O1 | C3 | C2 | H16 | 69.7° | 55.0° |
| CL | C7 | C6 | C5 | 172.9° | 179.9° |
| CL | C7 | C6 | H2 | 7.2° | 0.1° |
| CL | C7 | C8 | H3 | 7.5° | 0.0° |
| O1 | C4 | C5 | C6 | 175.1° | 179.8° |
| O1 | C4 | C5 | H1 | 4.9° | 0.3° |
| C4 | O1 | C3 | H13 | 65.0° | 168.9° |
| C4 | O1 | C3 | H14 | 176.0° | 70.5° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C7 | C8 | H3 | 176.6° | 180.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H5 | C15 | C16 | H6 | 0.2° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H15 | 50.8° | 55.9° |
| H13 | C3 | C2 | H16 | 169.8° | 64.7° |
| H14 | C3 | C2 | H15 | 68.3° | 64.7° |
| H14 | C3 | C2 | H16 | 50.8° | 174.8° |
