QQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C14 | doub | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C | O | sing | 1.43Å | 1.42Å | |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C5 | C3 | sing | 1.51Å | 1.57Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.7° | 119.5° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H7 | 119.7° | 120.3° |
| C10 | C11 | H19 | 119.7° | 119.5° |
| C10 | C9 | C8 | 122.9° | 122.0° |
| C10 | C9 | C14 | 119.2° | 119.3° |
| C9 | C10 | H7 | 119.7° | 120.2° |
| N2 | C8 | C9 | 124.3° | 120.2° |
| C8 | N2 | C7 | 117.5° | 122.9° |
| N2 | C8 | H6 | 117.9° | 119.9° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H6 | 117.9° | 119.9° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H18 | 119.6° | 119.5° |
| C12 | C11 | H19 | 119.7° | 119.5° |
| N2 | C7 | C6 | 125.5° | 121.6° |
| N2 | C7 | H5 | 117.3° | 119.2° |
| C9 | C14 | C13 | 117.8° | 119.6° |
| C9 | C14 | C6 | 118.0° | 118.2° |
| C12 | C13 | C14 | 121.1° | 119.5° |
| C12 | C13 | H8 | 119.4° | 120.2° |
| C13 | C12 | H18 | 119.7° | 119.5° |
| C7 | C6 | C14 | 116.8° | 118.4° |
| C7 | C6 | N1 | 119.8° | 120.7° |
| C6 | C7 | H5 | 117.2° | 119.2° |
| C13 | C14 | C6 | 123.9° | 122.2° |
| C14 | C13 | H8 | 119.4° | 120.3° |
| C14 | C6 | N1 | 121.3° | 120.8° |
| C | O | C1 | 112.8° | 114.0° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.4° |
| O | C | H17 | 109.5° | 109.4° |
| C6 | N1 | C5 | 132.3° | 120.0° |
| C6 | N1 | H1 | 113.8° | 119.9° |
| O | C1 | C2 | 106.5° | 109.4° |
| O | C1 | H13 | 110.2° | 109.5° |
| O | C1 | H14 | 110.2° | 109.5° |
| N1 | C5 | C3 | 116.3° | 120.0° |
| N1 | C5 | O2 | 122.0° | 120.0° |
| C5 | N1 | H1 | 113.9° | 120.0° |
| C4 | C3 | N | 107.8° | 109.5° |
| C4 | C3 | C5 | 112.3° | 109.4° |
| C4 | C3 | C15 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C1 | C2 | N | 116.7° | 120.0° |
| C1 | C2 | O1 | 119.4° | 120.0° |
| C2 | C1 | H13 | 110.2° | 109.4° |
| C2 | C1 | H14 | 110.2° | 109.5° |
| C2 | N | C3 | 131.9° | 120.0° |
| N | C2 | O1 | 123.9° | 120.1° |
| C2 | N | H12 | 114.1° | 120.0° |
| N | C3 | C5 | 111.2° | 109.5° |
| N | C3 | C15 | 109.2° | 109.5° |
| C3 | N | H12 | 114.0° | 120.0° |
| C3 | C5 | O2 | 121.5° | 120.0° |
| C5 | C3 | C15 | 107.2° | 109.5° |
| C3 | C15 | C20 | 121.1° | 120.0° |
| C3 | C15 | C16 | 119.9° | 120.0° |
| C20 | C15 | C16 | 119.1° | 120.0° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C15 | C20 | H10 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H11 | 119.6° | 119.9° |
| C20 | C19 | CL1 | 118.7° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | H10 | 120.2° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H9 | 120.1° | 120.0° |
| C17 | C16 | H11 | 119.6° | 120.0° |
| CL1 | C19 | C18 | 120.8° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | CL | 121.2° | 120.0° |
| C17 | C18 | CL | 118.7° | 120.0° |
| C18 | C17 | H9 | 120.1° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.6° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 174.6° | 180.0° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.3° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C10 | C11 | C12 | H18 | 179.3° | 180.0° |
| C10 | C9 | C8 | N2 | 171.7° | 180.0° |
| C10 | C9 | C8 | C14 | 174.6° | 179.7° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.3° |
| C10 | C9 | C14 | C6 | 173.3° | 179.7° |
| C10 | C9 | C8 | H6 | 8.3° | 0.3° |
| C9 | C10 | C11 | H19 | 179.4° | 180.0° |
| N2 | C8 | C9 | H6 | 180.0° | 179.6° |
| N2 | C8 | C9 | C14 | 3.0° | 0.3° |
| C8 | N2 | C7 | C6 | 3.2° | 0.0° |
| C8 | N2 | C7 | H5 | 176.8° | 180.0° |
| C9 | C8 | N2 | C7 | 0.7° | 0.3° |
| C8 | C9 | C14 | C13 | 175.2° | 180.0° |
| C8 | C9 | C14 | C6 | 1.5° | 0.0° |
| C8 | C9 | C10 | H7 | 5.5° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H7 | 179.4° | 180.0° |
| C11 | C12 | C13 | H8 | 179.7° | 179.7° |
| N2 | C7 | C6 | H5 | 180.0° | 180.0° |
| N2 | C7 | C6 | C14 | 4.4° | 0.3° |
| N2 | C7 | C6 | N1 | 159.5° | 180.0° |
| C7 | N2 | C8 | H6 | 179.3° | 179.9° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C9 | C14 | C6 | C7 | 1.8° | 0.3° |
| C9 | C14 | C13 | C6 | 173.3° | 180.0° |
| C9 | C14 | C6 | N1 | 161.9° | 180.0° |
| C14 | C9 | C8 | H6 | 177.1° | 179.9° |
| C14 | C9 | C10 | H7 | 180.0° | 179.7° |
| C9 | C14 | C13 | H8 | 179.7° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 173.1° | 180.0° |
| C13 | C12 | C11 | H19 | 179.3° | 179.7° |
| C7 | C6 | C14 | C13 | 171.5° | 179.7° |
| C7 | C6 | C14 | N1 | 163.7° | 179.7° |
| C7 | C6 | N1 | C5 | 132.1° | 21.5° |
| C7 | C6 | N1 | H1 | 47.8° | 158.8° |
| C13 | C14 | C6 | N1 | 24.8° | 0.0° |
| C14 | C13 | C12 | H18 | 179.7° | 180.0° |
| C14 | C6 | N1 | C5 | 31.1° | 158.3° |
| C14 | C6 | N1 | H1 | 149.0° | 21.4° |
| C14 | C6 | C7 | H5 | 175.6° | 179.7° |
| C6 | C14 | C13 | H8 | 7.0° | 0.0° |
| C | O | C1 | C2 | 165.9° | 180.0° |
| C | O | C1 | H13 | 74.6° | 60.0° |
| C | O | C1 | H14 | 46.4° | 60.0° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 119.9° |
| O | C | H16 | H17 | 120.0° | 119.9° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | C3 | 154.7° | 174.9° |
| C6 | N1 | C5 | O2 | 30.2° | 5.0° |
| N1 | C6 | C7 | H5 | 20.5° | 0.0° |
| O | C1 | C2 | H13 | 119.6° | 119.9° |
| O | C1 | C2 | H14 | 119.5° | 120.0° |
| O | C1 | C2 | N | 28.3° | 180.0° |
| O | C1 | C2 | O1 | 152.7° | 0.0° |
| O | C1 | H13 | H14 | 121.4° | 120.0° |
| C1 | O | C | H15 | 180.0° | 180.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| N1 | C5 | C3 | C4 | 9.1° | 83.3° |
| N1 | C5 | C3 | N | 111.9° | 36.7° |
| N1 | C5 | C3 | O2 | 175.1° | 179.9° |
| N1 | C5 | C3 | C15 | 128.8° | 156.7° |
| C4 | C3 | N | C2 | 151.8° | 61.2° |
| C4 | C3 | N | C5 | 123.6° | 119.9° |
| C4 | C3 | N | C15 | 118.3° | 120.0° |
| C4 | C3 | C5 | C15 | 119.7° | 120.0° |
| C4 | C3 | C5 | O2 | 166.0° | 96.8° |
| C4 | C3 | C15 | C20 | 25.2° | 28.2° |
| C4 | C3 | C15 | C16 | 154.8° | 152.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H4 | 120.0° | 119.9° |
| C4 | C3 | N | H12 | 28.2° | 118.7° |
| C1 | C2 | N | O1 | 179.0° | 180.0° |
| C1 | C2 | N | C3 | 174.6° | 174.4° |
| C1 | C2 | N | H12 | 5.4° | 5.6° |
| C2 | C1 | H13 | H14 | 121.4° | 120.0° |
| C2 | N | C3 | H12 | 180.0° | 180.0° |
| C2 | N | C3 | C5 | 28.2° | 178.8° |
| C2 | N | C3 | C15 | 90.0° | 58.8° |
| N | C2 | C1 | H13 | 147.8° | 60.0° |
| N | C2 | C1 | H14 | 91.2° | 60.0° |
| N | C3 | C5 | C15 | 119.3° | 120.0° |
| N | C3 | C5 | O2 | 73.0° | 143.3° |
| C3 | N | C2 | O1 | 6.4° | 5.6° |
| N | C3 | C15 | C20 | 142.7° | 148.2° |
| N | C3 | C15 | C16 | 37.2° | 32.0° |
| N | C3 | C4 | H2 | 180.0° | 180.0° |
| N | C3 | C4 | H3 | 60.0° | 60.0° |
| N | C3 | C4 | H4 | 60.0° | 59.9° |
| C5 | C3 | C15 | C20 | 96.7° | 91.7° |
| C5 | C3 | C15 | C16 | 83.4° | 88.1° |
| C3 | C5 | N1 | H1 | 25.3° | 5.4° |
| C5 | C3 | C4 | H2 | 57.1° | 60.0° |
| C5 | C3 | C4 | H3 | 177.1° | 179.9° |
| C5 | C3 | C4 | H4 | 62.9° | 60.0° |
| C5 | C3 | N | H12 | 151.8° | 1.2° |
| O2 | C5 | C3 | C15 | 46.2° | 23.2° |
| O2 | C5 | N1 | H1 | 149.8° | 174.7° |
| O1 | C2 | N | H12 | 173.6° | 174.4° |
| O1 | C2 | C1 | H13 | 33.1° | 120.0° |
| O1 | C2 | C1 | H14 | 87.8° | 120.0° |
| C3 | C15 | C20 | C16 | 179.9° | 179.8° |
| C3 | C15 | C20 | C19 | 179.7° | 179.7° |
| C3 | C15 | C16 | C17 | 179.2° | 179.8° |
| C15 | C3 | C4 | H2 | 61.6° | 60.0° |
| C15 | C3 | C4 | H3 | 58.4° | 60.1° |
| C15 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C15 | C20 | H10 | 0.3° | 0.2° |
| C3 | C15 | C16 | H11 | 0.7° | 0.2° |
| C15 | C3 | N | H12 | 90.0° | 121.2° |
| C15 | C20 | C19 | H10 | 180.0° | 179.9° |
| C20 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C20 | C19 | CL1 | 178.8° | 180.0° |
| C15 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C15 | C16 | H11 | 179.2° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.1° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H9 | 179.4° | 180.0° |
| C16 | C15 | C20 | H10 | 179.7° | 180.0° |
| C20 | C19 | CL1 | C18 | 178.3° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C20 | C19 | C18 | CL | 176.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C16 | C17 | C18 | CL | 177.4° | 180.0° |
| CL1 | C19 | C18 | C17 | 179.0° | 180.0° |
| CL1 | C19 | C18 | CL | 1.5° | 0.0° |
| CL1 | C19 | C20 | H10 | 1.2° | 0.0° |
| C19 | C18 | C17 | CL | 177.6° | 180.0° |
| C19 | C18 | C17 | H9 | 179.8° | 180.0° |
| C18 | C19 | C20 | H10 | 179.6° | 180.0° |
| C18 | C17 | C16 | H11 | 179.5° | 180.0° |
| CL | C18 | C17 | H9 | 2.6° | 0.0° |
| H2 | C4 | H3 | H4 | 119.9° | 120.0° |
| H7 | C10 | C11 | H19 | 0.6° | 0.0° |
| H8 | C13 | C12 | H18 | 0.3° | 0.0° |
| H9 | C17 | C16 | H11 | 0.6° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | C11 | H19 | 0.7° | 0.0° |
