CFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| AS | C1 | sing | 1.99Å | 2.24Å | |
| AS | C2 | sing | 1.99Å | 2.23Å | |
| AS | C3 | sing | 1.99Å | 2.24Å | |
| AS | C4 | sing | 1.99Å | 2.24Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C14 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.59Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | F3 | sing | 1.40Å | 1.33Å | |
| C7 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.48Å | 1.52Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | O2 | sing | 1.22Å | 1.22Å | |
| N2 | O3 | doub | 1.22Å | 1.22Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C3 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C3 | sing | 1.09Å | 1.10Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | AS | C2 | 110.0° | 109.5° |
| C1 | AS | C3 | 109.4° | 109.5° |
| C1 | AS | C4 | 108.9° | 109.5° |
| AS | C1 | H1C1 | 109.5° | 109.5° |
| AS | C1 | H1C2 | 109.5° | 109.5° |
| AS | C1 | H1C3 | 109.5° | 109.5° |
| C2 | AS | C3 | 107.5° | 109.5° |
| C2 | AS | C4 | 109.4° | 109.5° |
| AS | C2 | H2C1 | 109.5° | 109.5° |
| AS | C2 | H2C2 | 109.5° | 109.4° |
| AS | C2 | H2C3 | 109.5° | 109.5° |
| C3 | AS | C4 | 111.7° | 109.5° |
| AS | C3 | H3C1 | 109.5° | 109.5° |
| AS | C3 | H3C2 | 109.5° | 109.5° |
| AS | C3 | H3C3 | 109.5° | 109.5° |
| AS | C4 | C5 | 114.0° | 109.5° |
| AS | C4 | H4C1 | 108.3° | 109.5° |
| AS | C4 | H4C2 | 108.3° | 109.5° |
| C4 | C5 | O1 | 111.7° | 109.4° |
| C5 | C4 | H4C1 | 108.3° | 109.5° |
| C5 | C4 | H4C2 | 108.3° | 109.4° |
| C4 | C5 | H5C1 | 108.9° | 109.5° |
| C4 | C5 | H5C2 | 108.9° | 109.5° |
| C5 | O1 | C6 | 116.8° | 114.0° |
| O1 | C5 | H5C1 | 108.9° | 109.5° |
| O1 | C5 | H5C2 | 108.9° | 109.5° |
| O1 | C6 | C14 | 110.0° | 109.5° |
| O1 | C6 | C7 | 105.7° | 109.5° |
| O1 | C6 | H6 | 108.4° | 109.5° |
| C14 | C6 | C7 | 118.6° | 109.5° |
| C6 | C14 | F1 | 112.7° | 109.5° |
| C6 | C14 | F2 | 112.6° | 109.5° |
| C6 | C14 | F3 | 111.9° | 109.4° |
| C14 | C6 | H6 | 107.1° | 109.5° |
| C6 | C7 | C8 | 122.4° | 120.0° |
| C6 | C7 | C12 | 119.3° | 120.0° |
| C7 | C6 | H6 | 106.6° | 109.4° |
| F1 | C14 | F2 | 106.7° | 109.5° |
| F1 | C14 | F3 | 105.3° | 109.5° |
| F2 | C14 | F3 | 107.2° | 109.5° |
| C8 | C7 | C12 | 118.3° | 120.0° |
| C7 | C8 | C9 | 118.5° | 120.0° |
| C7 | C8 | N2 | 126.4° | 120.0° |
| C7 | C12 | C11 | 121.1° | 120.0° |
| C7 | C12 | H12 | 119.4° | 120.0° |
| C9 | C8 | N2 | 115.2° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C8 | N2 | O2 | 122.5° | 120.0° |
| C8 | N2 | O3 | 121.9° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| O2 | N2 | O3 | 115.7° | 120.0° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.5° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.4° | 109.5° |
| H2C1 | C2 | H2C3 | 109.5° | 109.5° |
| H2C2 | C2 | H2C3 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C3 | 109.5° | 109.5° |
| H3C2 | C3 | H3C3 | 109.4° | 109.4° |
| H4C1 | C4 | H4C2 | 109.5° | 109.5° |
| H5C1 | C5 | H5C2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | AS | C2 | C3 | 119.0° | 120.0° |
| C1 | AS | C2 | C4 | 119.6° | 120.0° |
| C1 | AS | C3 | C4 | 120.6° | 120.0° |
| C1 | AS | C4 | C5 | 178.4° | 60.0° |
| AS | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| AS | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| AS | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | AS | C2 | H2C1 | 180.0° | 60.0° |
| C1 | AS | C2 | H2C2 | 60.0° | 180.0° |
| C1 | AS | C2 | H2C3 | 60.0° | 60.0° |
| C1 | AS | C3 | H3C1 | 180.0° | 60.0° |
| C1 | AS | C3 | H3C2 | 60.0° | 180.0° |
| C1 | AS | C3 | H3C3 | 60.0° | 60.1° |
| C1 | AS | C4 | H4C1 | 61.0° | 180.0° |
| C1 | AS | C4 | H4C2 | 57.7° | 59.9° |
| C2 | AS | C3 | C4 | 120.0° | 120.0° |
| C2 | AS | C4 | C5 | 61.4° | 60.0° |
| C2 | AS | C1 | H1C1 | 180.0° | 60.0° |
| C2 | AS | C1 | H1C2 | 60.0° | 180.0° |
| C2 | AS | C1 | H1C3 | 60.0° | 60.0° |
| AS | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| AS | C2 | H2C1 | H2C3 | 120.0° | 120.0° |
| AS | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| C2 | AS | C3 | H3C1 | 60.6° | 180.0° |
| C2 | AS | C3 | H3C2 | 179.4° | 60.0° |
| C2 | AS | C3 | H3C3 | 59.4° | 59.9° |
| C2 | AS | C4 | H4C1 | 59.3° | 60.0° |
| C2 | AS | C4 | H4C2 | 177.9° | 180.0° |
| C3 | AS | C4 | C5 | 57.5° | 180.0° |
| C3 | AS | C1 | H1C1 | 62.2° | 180.0° |
| C3 | AS | C1 | H1C2 | 177.8° | 60.0° |
| C3 | AS | C1 | H1C3 | 57.8° | 60.0° |
| C3 | AS | C2 | H2C1 | 61.0° | 60.0° |
| C3 | AS | C2 | H2C2 | 59.0° | 60.0° |
| C3 | AS | C2 | H2C3 | 179.0° | 180.0° |
| AS | C3 | H3C1 | H3C2 | 120.0° | 120.0° |
| AS | C3 | H3C1 | H3C3 | 120.0° | 120.0° |
| AS | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| C3 | AS | C4 | H4C1 | 178.2° | 60.0° |
| C3 | AS | C4 | H4C2 | 63.2° | 60.0° |
| AS | C4 | C5 | H4C1 | 120.7° | 120.0° |
| AS | C4 | C5 | H4C2 | 120.7° | 120.0° |
| AS | C4 | C5 | O1 | 28.8° | 180.0° |
| C4 | AS | C1 | H1C1 | 60.1° | 60.0° |
| C4 | AS | C1 | H1C2 | 59.9° | 60.0° |
| C4 | AS | C1 | H1C3 | 179.9° | 180.0° |
| C4 | AS | C2 | H2C1 | 60.4° | 180.0° |
| C4 | AS | C2 | H2C2 | 179.6° | 60.0° |
| C4 | AS | C2 | H2C3 | 59.6° | 60.0° |
| C4 | AS | C3 | H3C1 | 59.4° | 60.0° |
| C4 | AS | C3 | H3C2 | 60.6° | 60.0° |
| C4 | AS | C3 | H3C3 | 179.4° | 179.9° |
| AS | C4 | H4C1 | H4C2 | 117.9° | 120.0° |
| AS | C4 | C5 | H5C1 | 149.1° | 60.0° |
| AS | C4 | C5 | H5C2 | 91.5° | 60.0° |
| C4 | C5 | O1 | H5C1 | 120.3° | 120.0° |
| C4 | C5 | O1 | H5C2 | 120.3° | 120.0° |
| C4 | C5 | O1 | C6 | 169.3° | 180.0° |
| C5 | C4 | H4C1 | H4C2 | 117.9° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 119.0° | 120.0° |
| C5 | O1 | C6 | C14 | 143.3° | 90.0° |
| C5 | O1 | C6 | C7 | 87.5° | 150.0° |
| O1 | C5 | C4 | H4C1 | 91.9° | 60.0° |
| O1 | C5 | C4 | H4C2 | 149.4° | 60.0° |
| O1 | C5 | H5C1 | H5C2 | 119.0° | 120.0° |
| C5 | O1 | C6 | H6 | 26.5° | 30.0° |
| O1 | C6 | C14 | C7 | 121.8° | 120.0° |
| O1 | C6 | C14 | H6 | 117.7° | 120.0° |
| O1 | C6 | C7 | H6 | 115.3° | 120.0° |
| O1 | C6 | C14 | F1 | 176.0° | 60.0° |
| O1 | C6 | C14 | F2 | 55.2° | 180.0° |
| O1 | C6 | C14 | F3 | 65.6° | 60.0° |
| O1 | C6 | C7 | C8 | 128.1° | 155.9° |
| O1 | C6 | C7 | C12 | 51.8° | 23.8° |
| C6 | O1 | C5 | H5C1 | 49.0° | 60.0° |
| C6 | O1 | C5 | H5C2 | 70.4° | 60.0° |
| C14 | C6 | C7 | H6 | 120.8° | 120.0° |
| C6 | C14 | F1 | F2 | 124.0° | 120.0° |
| C6 | C14 | F1 | F3 | 122.2° | 120.0° |
| C6 | C14 | F2 | F3 | 123.4° | 120.0° |
| C14 | C6 | C7 | C8 | 107.9° | 84.1° |
| C14 | C6 | C7 | C12 | 72.2° | 96.2° |
| C7 | C6 | C14 | F1 | 54.2° | 180.0° |
| C7 | C6 | C14 | F2 | 66.5° | 60.0° |
| C7 | C6 | C14 | F3 | 172.6° | 60.0° |
| C6 | C7 | C8 | C12 | 179.9° | 179.7° |
| C6 | C7 | C8 | C9 | 179.4° | 179.9° |
| C6 | C7 | C8 | N2 | 0.4° | 0.0° |
| C6 | C7 | C12 | C11 | 179.4° | 179.8° |
| C6 | C7 | C12 | H12 | 0.6° | 0.0° |
| F1 | C14 | F2 | F3 | 112.5° | 120.0° |
| F1 | C14 | C6 | H6 | 66.4° | 60.0° |
| F2 | C14 | C6 | H6 | 172.9° | 60.0° |
| F3 | C14 | C6 | H6 | 52.1° | 180.0° |
| C7 | C8 | C9 | N2 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C12 | C11 | 0.5° | 0.5° |
| C7 | C8 | N2 | O2 | 0.4° | 174.2° |
| C7 | C8 | N2 | O3 | 179.2° | 5.8° |
| C8 | C7 | C6 | H6 | 12.9° | 35.9° |
| C8 | C7 | C12 | H12 | 179.5° | 179.7° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C12 | C7 | C8 | N2 | 179.7° | 179.8° |
| C7 | C12 | C11 | C10 | 0.1° | 0.4° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C7 | C6 | H6 | 167.0° | 143.9° |
| C7 | C12 | C11 | H11 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | N2 | O2 | 179.8° | 5.7° |
| C9 | C8 | N2 | O3 | 0.6° | 174.3° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| N2 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | N2 | O2 | O3 | 179.6° | 180.0° |
| N2 | C8 | C9 | H9 | 0.1° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 179.7° | 179.8° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H2C1 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| H3C1 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| H4C1 | C4 | C5 | H5C1 | 28.4° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 147.8° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 90.2° | 59.9° |
| H4C2 | C4 | C5 | H5C2 | 29.1° | 180.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
