QXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.40Å | 1.33Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| F2 | C | sing | 1.40Å | 1.34Å | |
| N | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C | F1 | sing | 1.40Å | 1.34Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | F2 | 105.4° | 109.5° |
| F | C | C1 | 112.6° | 109.5° |
| F | C | F1 | 107.3° | 109.4° |
| C2 | C3 | N | 124.2° | 120.9° |
| C3 | C2 | C1 | 117.8° | 119.2° |
| C2 | C3 | H9 | 117.9° | 119.5° |
| C3 | C2 | H10 | 121.1° | 120.4° |
| C3 | N | C4 | 117.6° | 121.8° |
| N | C3 | H9 | 117.9° | 119.5° |
| C2 | C1 | C | 120.0° | 120.8° |
| C2 | C1 | C5 | 119.1° | 118.3° |
| C1 | C2 | H10 | 121.1° | 120.4° |
| F2 | C | C1 | 113.0° | 109.5° |
| F2 | C | F1 | 105.7° | 109.5° |
| N | C4 | C5 | 123.1° | 120.7° |
| N | C4 | H2 | 118.5° | 119.6° |
| C | C1 | C5 | 120.9° | 120.9° |
| C1 | C | F1 | 112.3° | 109.5° |
| C1 | C5 | C4 | 118.2° | 119.1° |
| C1 | C5 | N1 | 120.4° | 120.4° |
| C4 | C5 | N1 | 121.4° | 120.5° |
| C5 | C4 | H2 | 118.5° | 119.7° |
| C5 | N1 | C6 | 126.0° | 120.0° |
| C5 | N1 | H1 | 117.0° | 120.0° |
| N1 | C6 | C7 | 114.4° | 120.0° |
| N1 | C6 | O | 123.7° | 120.0° |
| C6 | N1 | H1 | 117.0° | 120.0° |
| C7 | C6 | O | 121.9° | 120.0° |
| C6 | C7 | C8 | 112.3° | 109.4° |
| C6 | C7 | H3 | 108.7° | 109.5° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C7 | C8 | C13 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C8 | C7 | H3 | 108.8° | 109.5° |
| C8 | C7 | H4 | 108.7° | 109.4° |
| C13 | C8 | C9 | 118.8° | 120.0° |
| C8 | C13 | C12 | 119.7° | 120.0° |
| C8 | C13 | H6 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.1° |
| C8 | C9 | H8 | 119.6° | 120.0° |
| C13 | C12 | CL | 118.9° | 120.0° |
| C13 | C12 | C11 | 121.7° | 120.0° |
| C12 | C13 | H6 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H5 | 119.9° | 120.1° |
| C10 | C9 | H8 | 119.6° | 119.9° |
| CL | C12 | C11 | 119.3° | 120.0° |
| C12 | C11 | C10 | 118.6° | 120.0° |
| C12 | C11 | H7 | 120.7° | 120.0° |
| C11 | C10 | H5 | 119.9° | 120.0° |
| C10 | C11 | H7 | 120.7° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C2 | 123.5° | 120.0° |
| F | C | F2 | C1 | 123.4° | 120.0° |
| F | C | F2 | F1 | 113.5° | 120.0° |
| F | C | C1 | F1 | 121.3° | 120.0° |
| F | C | C1 | C5 | 57.5° | 60.0° |
| C2 | C3 | N | H9 | 180.0° | 179.2° |
| C3 | C2 | C1 | H10 | 180.0° | 179.2° |
| C2 | C3 | N | C4 | 0.1° | 0.6° |
| C3 | C2 | C1 | C | 179.2° | 179.4° |
| C3 | C2 | C1 | C5 | 0.2° | 0.5° |
| N | C3 | C2 | C1 | 0.2° | 0.8° |
| C3 | N | C4 | C5 | 0.5° | 0.0° |
| C3 | N | C4 | H2 | 179.5° | 179.7° |
| N | C3 | C2 | H10 | 179.8° | 180.0° |
| C2 | C1 | C | F2 | 4.3° | 120.0° |
| C2 | C1 | C | C5 | 179.0° | 180.0° |
| C2 | C1 | C | F1 | 115.2° | 0.0° |
| C2 | C1 | C5 | C4 | 0.8° | 0.0° |
| C2 | C1 | C5 | N1 | 176.5° | 179.9° |
| C1 | C2 | C3 | H9 | 179.7° | 180.0° |
| F2 | C | C1 | F1 | 119.4° | 120.0° |
| F2 | C | C1 | C5 | 176.8° | 60.0° |
| N | C4 | C5 | C1 | 0.9° | 0.3° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | N1 | 176.4° | 179.8° |
| C4 | N | C3 | H9 | 179.8° | 179.7° |
| C | C1 | C5 | C4 | 179.8° | 180.0° |
| C | C1 | C5 | N1 | 2.5° | 0.1° |
| C | C1 | C2 | H10 | 0.8° | 0.3° |
| C5 | C1 | C | F1 | 63.8° | 180.0° |
| C1 | C5 | C4 | N1 | 177.3° | 179.9° |
| C1 | C5 | N1 | C6 | 99.4° | 145.3° |
| C1 | C5 | N1 | H1 | 80.6° | 34.3° |
| C1 | C5 | C4 | H2 | 179.1° | 180.0° |
| C5 | C1 | C2 | H10 | 179.8° | 179.7° |
| C4 | C5 | N1 | C6 | 77.8° | 34.8° |
| C4 | C5 | N1 | H1 | 102.2° | 145.6° |
| C5 | N1 | C6 | H1 | 180.0° | 179.6° |
| C5 | N1 | C6 | C7 | 169.8° | 175.2° |
| C5 | N1 | C6 | O | 9.0° | 4.8° |
| N1 | C5 | C4 | H2 | 3.6° | 0.0° |
| N1 | C6 | C7 | O | 178.8° | 180.0° |
| N1 | C6 | C7 | C8 | 168.0° | 180.0° |
| N1 | C6 | C7 | H3 | 71.5° | 60.0° |
| N1 | C6 | C7 | H4 | 47.6° | 60.0° |
| C6 | C7 | C8 | H3 | 120.4° | 120.0° |
| C6 | C7 | C8 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | C13 | 93.9° | 90.0° |
| C6 | C7 | C8 | C9 | 81.8° | 90.3° |
| C7 | C6 | N1 | H1 | 10.2° | 4.4° |
| C6 | C7 | H3 | H4 | 118.7° | 120.0° |
| O | C6 | C7 | C8 | 10.8° | 0.1° |
| O | C6 | N1 | H1 | 171.0° | 175.6° |
| O | C6 | C7 | H3 | 109.6° | 120.0° |
| O | C6 | C7 | H4 | 131.2° | 120.0° |
| C7 | C8 | C13 | C9 | 175.8° | 179.7° |
| C7 | C8 | C13 | C12 | 173.2° | 179.9° |
| C7 | C8 | C9 | C10 | 173.7° | 179.8° |
| C8 | C7 | H3 | H4 | 118.7° | 120.0° |
| C7 | C8 | C13 | H6 | 6.9° | 0.0° |
| C7 | C8 | C9 | H8 | 6.3° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 2.0° | 0.5° |
| C8 | C13 | C12 | CL | 176.8° | 180.0° |
| C8 | C13 | C12 | C11 | 1.4° | 0.0° |
| C13 | C8 | C7 | H3 | 145.7° | 30.0° |
| C13 | C8 | C7 | H4 | 26.5° | 150.0° |
| C13 | C8 | C9 | H8 | 178.0° | 179.7° |
| C9 | C8 | C13 | C12 | 2.6° | 0.2° |
| C8 | C9 | C10 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C9 | C8 | C7 | H3 | 38.7° | 149.7° |
| C9 | C8 | C7 | H4 | 157.8° | 29.7° |
| C8 | C9 | C10 | H5 | 179.9° | 179.7° |
| C9 | C8 | C13 | H6 | 177.4° | 179.7° |
| C13 | C12 | CL | C11 | 178.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H7 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | H7 | 178.9° | 180.0° |
| CL | C12 | C11 | C10 | 178.7° | 180.0° |
| CL | C12 | C13 | H6 | 3.2° | 0.0° |
| CL | C12 | C11 | H7 | 1.3° | 0.3° |
| C12 | C11 | C10 | H7 | 180.0° | 179.7° |
| C12 | C11 | C10 | H5 | 178.8° | 180.0° |
| C11 | C12 | C13 | H6 | 178.6° | 180.0° |
| C11 | C10 | C9 | H8 | 179.8° | 179.7° |
| H5 | C10 | C11 | H7 | 1.2° | 0.3° |
| H5 | C10 | C9 | H8 | 0.1° | 0.0° |
| H9 | C3 | C2 | H10 | 0.3° | 0.8° |
