XTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| F5 | C17 | sing | 1.40Å | 1.33Å | |
| F3 | C17 | sing | 1.40Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | F4 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C | O | doub | 1.22Å | 1.22Å | |
| C | C7 | sing | 1.46Å | 1.48Å | |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.45Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C8 | sing | 1.38Å | 1.34Å | |
| C8 | S | sing | 1.70Å | 1.74Å | Aromatic |
| C14 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | F | sing | 1.40Å | 1.33Å | |
| C9 | S | sing | 1.75Å | 1.72Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C3 | 119.3° | 119.9° |
| CL | C4 | C5 | 119.3° | 119.8° |
| C3 | C4 | C5 | 121.3° | 120.3° |
| C4 | C3 | C2 | 119.1° | 120.1° |
| C4 | C3 | H2 | 120.4° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C4 | C5 | H3 | 120.4° | 120.0° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 120.4° | 120.0° |
| F5 | C17 | F3 | 106.1° | 109.5° |
| F5 | C17 | F4 | 106.2° | 109.5° |
| F5 | C17 | C16 | 112.6° | 109.5° |
| F3 | C17 | F4 | 106.1° | 109.5° |
| F3 | C17 | C16 | 112.6° | 109.4° |
| C5 | C6 | C1 | 120.8° | 119.8° |
| C6 | C5 | H3 | 120.4° | 119.9° |
| C5 | C6 | H4 | 119.6° | 120.1° |
| C2 | C1 | C6 | 118.8° | 119.8° |
| C2 | C1 | C | 120.8° | 120.1° |
| C1 | C2 | H1 | 119.6° | 120.1° |
| F4 | C17 | C16 | 112.7° | 109.5° |
| C17 | C16 | C18 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.9° | 119.9° |
| C6 | C1 | C | 120.4° | 120.1° |
| C1 | C6 | H4 | 119.6° | 120.1° |
| C1 | C | O | 120.0° | 120.0° |
| C1 | C | C7 | 120.6° | 120.0° |
| C18 | C16 | C15 | 120.1° | 120.1° |
| C16 | C18 | C11 | 120.3° | 119.8° |
| C16 | C18 | H10 | 119.8° | 120.1° |
| C16 | C15 | C13 | 119.7° | 120.3° |
| C16 | C15 | H9 | 120.2° | 119.9° |
| C18 | C11 | C10 | 120.3° | 120.1° |
| C18 | C11 | C12 | 119.4° | 119.7° |
| C11 | C18 | H10 | 119.8° | 120.1° |
| C15 | C13 | C12 | 120.1° | 120.1° |
| C15 | C13 | C14 | 120.0° | 120.0° |
| C13 | C15 | H9 | 120.2° | 119.8° |
| O | C | C7 | 119.4° | 120.0° |
| C | C7 | C10 | 127.8° | 123.7° |
| C | C7 | C8 | 119.7° | 123.6° |
| C10 | C11 | C12 | 120.2° | 120.2° |
| C11 | C10 | C7 | 127.7° | 123.6° |
| C11 | C10 | C9 | 121.0° | 123.5° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| C10 | C7 | C8 | 112.5° | 112.7° |
| C7 | C10 | C9 | 111.2° | 112.8° |
| C7 | C8 | N | 128.7° | 124.5° |
| C7 | C8 | S | 111.3° | 110.9° |
| F1 | C14 | C13 | 112.7° | 109.4° |
| F1 | C14 | F2 | 106.1° | 109.5° |
| F1 | C14 | F | 106.2° | 109.5° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C13 | C12 | H6 | 119.8° | 120.1° |
| C13 | C14 | F2 | 112.6° | 109.5° |
| C13 | C14 | F | 112.7° | 109.5° |
| C10 | C9 | S | 113.9° | 110.8° |
| C10 | C9 | H5 | 123.0° | 124.7° |
| N | C8 | S | 120.0° | 124.6° |
| C8 | N | H7 | 109.5° | 120.1° |
| C8 | N | H8 | 109.5° | 119.9° |
| C8 | S | C9 | 91.1° | 92.8° |
| F2 | C14 | F | 106.1° | 109.4° |
| S | C9 | H5 | 123.1° | 124.5° |
| H7 | N | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C3 | C5 | 179.8° | 180.0° |
| CL | C4 | C3 | C2 | 179.4° | 180.0° |
| CL | C4 | C5 | C6 | 179.3° | 179.8° |
| CL | C4 | C3 | H2 | 0.6° | 0.0° |
| CL | C4 | C5 | H3 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.3° | 0.4° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C3 | C2 | C1 | C | 179.8° | 180.0° |
| F5 | C17 | F3 | F4 | 112.6° | 120.0° |
| F5 | C17 | F3 | C16 | 123.6° | 120.0° |
| F5 | C17 | F4 | C16 | 123.8° | 120.1° |
| F5 | C17 | C16 | C18 | 140.5° | 150.0° |
| F5 | C17 | C16 | C15 | 38.1° | 29.4° |
| F3 | C17 | F4 | C16 | 123.7° | 120.0° |
| F3 | C17 | C16 | C18 | 20.6° | 30.0° |
| F3 | C17 | C16 | C15 | 158.0° | 149.4° |
| C5 | C6 | C1 | C2 | 0.1° | 0.4° |
| C5 | C6 | C1 | H4 | 180.0° | 179.6° |
| C5 | C6 | C1 | C | 179.8° | 179.8° |
| C2 | C1 | C6 | C | 179.9° | 179.8° |
| C2 | C1 | C | O | 121.7° | 5.4° |
| C2 | C1 | C | C7 | 58.3° | 174.6° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| F4 | C17 | C16 | C18 | 99.3° | 90.0° |
| F4 | C17 | C16 | C15 | 82.1° | 90.6° |
| C17 | C16 | C18 | C15 | 178.6° | 179.4° |
| C17 | C16 | C18 | C11 | 177.7° | 180.0° |
| C17 | C16 | C15 | C13 | 177.9° | 179.8° |
| C17 | C16 | C15 | H9 | 2.0° | 0.3° |
| C17 | C16 | C18 | H10 | 2.3° | 0.6° |
| C6 | C1 | C | O | 58.4° | 174.4° |
| C6 | C1 | C | C7 | 121.6° | 5.6° |
| C6 | C1 | C2 | H1 | 179.9° | 179.8° |
| C1 | C6 | C5 | H3 | 179.7° | 179.8° |
| C1 | C | O | C7 | 180.0° | 180.0° |
| C1 | C | C7 | C10 | 40.3° | 84.8° |
| C1 | C | C7 | C8 | 140.8° | 95.4° |
| C | C1 | C2 | H1 | 0.1° | 0.1° |
| C | C1 | C6 | H4 | 0.2° | 0.2° |
| C16 | C18 | C11 | H10 | 180.0° | 179.4° |
| C18 | C16 | C15 | C13 | 0.7° | 0.4° |
| C16 | C18 | C11 | C10 | 176.2° | 179.7° |
| C16 | C18 | C11 | C12 | 1.1° | 0.5° |
| C18 | C16 | C15 | H9 | 179.4° | 179.7° |
| C15 | C16 | C18 | C11 | 0.9° | 0.6° |
| C16 | C15 | C13 | H9 | 180.0° | 179.9° |
| C16 | C15 | C13 | C12 | 0.6° | 0.1° |
| C16 | C15 | C13 | C14 | 177.6° | 180.0° |
| C15 | C16 | C18 | H10 | 179.1° | 180.0° |
| C18 | C11 | C10 | C12 | 177.3° | 179.8° |
| C18 | C11 | C10 | C7 | 101.9° | 50.2° |
| C18 | C11 | C12 | C13 | 1.1° | 0.2° |
| C18 | C11 | C10 | C9 | 78.9° | 129.7° |
| C18 | C11 | C12 | H6 | 178.9° | 179.8° |
| C15 | C13 | C12 | C11 | 0.9° | 0.1° |
| C15 | C13 | C14 | F1 | 14.7° | 150.1° |
| C15 | C13 | C12 | C14 | 178.3° | 179.9° |
| C15 | C13 | C14 | F2 | 134.5° | 89.9° |
| C15 | C13 | C14 | F | 105.4° | 30.1° |
| C15 | C13 | C12 | H6 | 179.1° | 180.0° |
| O | C | C7 | C10 | 139.7° | 95.2° |
| O | C | C7 | C8 | 39.2° | 84.6° |
| C | C7 | C10 | C11 | 0.3° | 0.1° |
| C | C7 | C10 | C8 | 179.0° | 179.8° |
| C | C7 | C10 | C9 | 178.9° | 179.7° |
| C | C7 | C8 | N | 0.2° | 0.2° |
| C | C7 | C8 | S | 179.0° | 179.8° |
| C11 | C10 | C7 | C9 | 179.2° | 179.9° |
| C11 | C10 | C7 | C8 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 176.2° | 179.9° |
| C11 | C10 | C9 | S | 179.2° | 180.0° |
| C11 | C10 | C9 | H5 | 0.8° | 0.1° |
| C10 | C11 | C12 | H6 | 3.8° | 0.0° |
| C10 | C11 | C18 | H10 | 3.8° | 0.2° |
| C12 | C11 | C10 | C7 | 75.4° | 130.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 177.4° | 179.9° |
| C12 | C11 | C10 | C9 | 103.8° | 50.1° |
| C12 | C11 | C18 | H10 | 178.9° | 179.9° |
| C10 | C7 | C8 | N | 179.2° | 180.0° |
| C10 | C7 | C8 | S | 0.1° | 0.1° |
| C7 | C10 | C9 | S | 0.0° | 0.1° |
| C7 | C10 | C9 | H5 | 179.9° | 180.0° |
| C8 | C7 | C10 | C9 | 0.0° | 0.1° |
| C7 | C8 | N | S | 179.1° | 180.0° |
| C7 | C8 | S | C9 | 0.1° | 0.0° |
| C7 | C8 | N | H7 | 179.1° | 5.0° |
| C7 | C8 | N | H8 | 59.0° | 175.0° |
| F1 | C14 | C13 | C12 | 163.6° | 30.0° |
| F1 | C14 | C13 | F2 | 119.9° | 120.0° |
| F1 | C14 | C13 | F | 120.1° | 120.0° |
| F1 | C14 | F2 | F | 112.6° | 120.0° |
| C12 | C13 | C14 | F2 | 43.7° | 90.0° |
| C12 | C13 | C14 | F | 76.3° | 150.0° |
| C12 | C13 | C15 | H9 | 179.4° | 179.9° |
| C13 | C14 | F2 | F | 123.7° | 120.0° |
| C14 | C13 | C12 | H6 | 2.6° | 0.1° |
| C14 | C13 | C15 | H9 | 2.3° | 0.0° |
| C10 | C9 | S | C8 | 0.1° | 0.0° |
| C10 | C9 | S | H5 | 180.0° | 179.9° |
| N | C8 | S | C9 | 179.3° | 180.0° |
| C8 | N | H7 | H8 | 120.0° | 180.0° |
| C8 | S | C9 | H5 | 179.9° | 180.0° |
| S | C8 | N | H7 | 0.0° | 174.9° |
| S | C8 | N | H8 | 120.0° | 5.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H3 | C5 | C6 | H4 | 0.3° | 0.2° |
