X1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.49Å | |
| F | C1 | sing | 1.40Å | 1.34Å | |
| F1 | C1 | sing | 1.40Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| O | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | S1 | sing | 1.81Å | 1.78Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C9 | S1 | sing | 1.81Å | 1.75Å | |
| C10 | C6 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| O3 | C13 | sing | 1.35Å | 1.36Å | |
| C14 | O3 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | F | 110.3° | 109.5° |
| C | C1 | F1 | 110.3° | 109.5° |
| C | C1 | C2 | 113.0° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| F | C1 | F1 | 102.6° | 109.5° |
| F | C1 | C2 | 110.1° | 109.4° |
| F1 | C1 | C2 | 110.0° | 109.5° |
| C1 | C2 | N | 115.5° | 118.9° |
| C1 | C2 | N2 | 115.3° | 118.9° |
| C2 | N | C3 | 115.0° | 121.2° |
| N | C2 | N2 | 129.1° | 122.1° |
| N | C3 | C4 | 123.3° | 118.9° |
| N | C3 | H4 | 118.3° | 120.5° |
| C3 | C4 | C5 | 117.5° | 120.9° |
| C3 | C4 | C13 | 113.7° | 118.1° |
| C4 | C3 | H4 | 118.3° | 120.5° |
| C4 | C5 | O | 120.4° | 120.0° |
| C4 | C5 | N1 | 117.7° | 120.0° |
| C5 | C4 | C13 | 128.8° | 121.0° |
| O | C5 | N1 | 121.8° | 120.0° |
| C5 | N1 | C6 | 122.0° | 120.0° |
| C5 | N1 | H5 | 119.0° | 120.0° |
| N1 | C6 | C7 | 110.7° | 109.5° |
| N1 | C6 | C10 | 111.3° | 109.5° |
| C6 | N1 | H5 | 119.0° | 119.9° |
| N1 | C6 | H | 109.9° | 109.5° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C7 | C6 | C10 | 107.3° | 109.5° |
| C6 | C7 | H6 | 109.0° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C7 | C6 | H | 108.8° | 109.5° |
| C7 | C8 | S1 | 109.3° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.4° |
| C8 | C7 | H7 | 109.0° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C8 | S1 | O1 | 108.3° | 108.6° |
| C8 | S1 | O2 | 108.3° | 108.6° |
| C8 | S1 | C9 | 104.4° | 101.9° |
| S1 | C8 | H8 | 109.5° | 109.5° |
| S1 | C8 | H9 | 109.5° | 109.5° |
| O1 | S1 | O2 | 117.3° | 119.2° |
| O1 | S1 | C9 | 108.9° | 108.6° |
| O2 | S1 | C9 | 108.8° | 108.6° |
| S1 | C9 | H11 | 109.5° | 109.5° |
| S1 | C9 | H12 | 109.5° | 109.5° |
| S1 | C9 | H10 | 109.5° | 109.5° |
| C6 | C10 | C11 | 116.6° | 117.5° |
| C6 | C10 | C12 | 118.0° | 117.5° |
| C10 | C6 | H | 108.8° | 109.4° |
| C6 | C10 | H13 | 116.3° | 115.5° |
| C10 | C11 | C12 | 60.1° | 60.0° |
| C11 | C10 | C12 | 59.8° | 60.0° |
| C11 | C10 | H13 | 117.1° | 117.5° |
| C10 | C11 | H14 | 120.0° | 117.5° |
| C10 | C11 | H15 | 120.0° | 117.5° |
| C11 | C12 | C10 | 60.1° | 60.0° |
| C12 | C11 | H14 | 120.0° | 117.6° |
| C12 | C11 | H15 | 120.0° | 117.5° |
| C11 | C12 | H16 | 120.0° | 117.5° |
| C11 | C12 | H17 | 120.0° | 117.4° |
| C12 | C10 | H13 | 117.1° | 117.5° |
| C10 | C12 | H16 | 120.0° | 117.6° |
| C10 | C12 | H17 | 120.0° | 117.5° |
| C4 | C13 | O3 | 115.5° | 120.6° |
| C4 | C13 | N2 | 125.1° | 118.8° |
| C13 | O3 | C14 | 120.2° | 118.0° |
| O3 | C13 | N2 | 119.4° | 120.6° |
| O3 | C14 | C15 | 118.0° | 120.1° |
| O3 | C14 | C19 | 121.5° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C15 | C14 | C19 | 120.5° | 119.9° |
| C14 | C15 | H18 | 120.2° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C16 | C15 | H18 | 120.3° | 120.0° |
| C15 | C16 | H19 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | H19 | 119.8° | 120.0° |
| C16 | C17 | H20 | 120.1° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H20 | 120.1° | 120.0° |
| C17 | C18 | H21 | 119.7° | 120.0° |
| C18 | C19 | C14 | 119.2° | 119.9° |
| C19 | C18 | H21 | 119.7° | 119.9° |
| C18 | C19 | H22 | 120.4° | 120.0° |
| C14 | C19 | H22 | 120.4° | 120.1° |
| C13 | N2 | C2 | 113.7° | 120.9° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.4° | 109.5° |
| H12 | C9 | H10 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.4° | 115.5° |
| H16 | C12 | H17 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | F | F1 | 117.5° | 120.0° |
| C | C1 | F | C2 | 125.4° | 120.0° |
| C | C1 | F1 | C2 | 125.3° | 120.0° |
| C | C1 | C2 | N | 148.0° | 0.0° |
| C | C1 | C2 | N2 | 34.2° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| F | C1 | F1 | C2 | 117.2° | 120.0° |
| F | C1 | C2 | N | 24.2° | 120.0° |
| F | C1 | C2 | N2 | 158.1° | 60.0° |
| F | C1 | C | H1 | 180.0° | 60.0° |
| F | C1 | C | H2 | 60.0° | 60.0° |
| F | C1 | C | H3 | 60.0° | 180.0° |
| F1 | C1 | C2 | N | 88.2° | 120.0° |
| F1 | C1 | C2 | N2 | 89.5° | 59.9° |
| F1 | C1 | C | H1 | 67.3° | 180.0° |
| F1 | C1 | C | H2 | 52.7° | 60.0° |
| F1 | C1 | C | H3 | 172.7° | 60.0° |
| C1 | C2 | N | N2 | 177.4° | 179.9° |
| C1 | C2 | N | C3 | 177.5° | 179.9° |
| C1 | C2 | N2 | C13 | 177.5° | 179.9° |
| C2 | C1 | C | H1 | 56.3° | 60.0° |
| C2 | C1 | C | H2 | 176.3° | 180.0° |
| C2 | C1 | C | H3 | 63.7° | 60.1° |
| C2 | N | C3 | C4 | 0.3° | 0.1° |
| N | C2 | N2 | C13 | 0.1° | 0.0° |
| C2 | N | C3 | H4 | 179.7° | 180.0° |
| N | C3 | C4 | H4 | 180.0° | 179.9° |
| N | C3 | C4 | C5 | 178.9° | 180.0° |
| N | C3 | C4 | C13 | 0.6° | 0.1° |
| C3 | N | C2 | N2 | 0.1° | 0.0° |
| C3 | C4 | C5 | C13 | 179.5° | 180.0° |
| C3 | C4 | C5 | O | 5.9° | 180.0° |
| C3 | C4 | C5 | N1 | 173.9° | 0.0° |
| C3 | C4 | C13 | O3 | 178.7° | 180.0° |
| C3 | C4 | C13 | N2 | 0.6° | 0.1° |
| C4 | C5 | O | N1 | 179.8° | 180.0° |
| C4 | C5 | N1 | C6 | 179.3° | 180.0° |
| C5 | C4 | C13 | O3 | 1.8° | 0.0° |
| C5 | C4 | C13 | N2 | 178.8° | 180.0° |
| C4 | C5 | N1 | H5 | 0.7° | 0.3° |
| C5 | C4 | C3 | H4 | 1.1° | 0.0° |
| O | C5 | N1 | C6 | 0.9° | 0.0° |
| O | C5 | C4 | C13 | 174.6° | 0.0° |
| O | C5 | N1 | H5 | 179.1° | 179.7° |
| C5 | N1 | C6 | H5 | 180.0° | 179.6° |
| C5 | N1 | C6 | C7 | 138.9° | 155.3° |
| C5 | N1 | C6 | C10 | 101.9° | 84.7° |
| N1 | C5 | C4 | C13 | 5.5° | 180.0° |
| C5 | N1 | C6 | H | 18.7° | 35.3° |
| N1 | C6 | C7 | C10 | 121.7° | 120.0° |
| N1 | C6 | C7 | H | 120.8° | 120.0° |
| N1 | C6 | C7 | C8 | 60.3° | 65.0° |
| N1 | C6 | C10 | H | 121.2° | 120.0° |
| N1 | C6 | C10 | C11 | 86.9° | 60.0° |
| N1 | C6 | C10 | C12 | 155.1° | 128.6° |
| N1 | C6 | C7 | H6 | 179.5° | 55.0° |
| N1 | C6 | C7 | H7 | 60.0° | 175.0° |
| N1 | C6 | C10 | H13 | 57.9° | 85.7° |
| C6 | C7 | C8 | H6 | 120.2° | 120.0° |
| C6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | S1 | 92.5° | 180.0° |
| C7 | C6 | C10 | H | 117.5° | 120.0° |
| C7 | C6 | C10 | C11 | 151.8° | 180.0° |
| C7 | C6 | C10 | C12 | 83.6° | 111.3° |
| C7 | C6 | N1 | H5 | 41.1° | 25.1° |
| C6 | C7 | H6 | H7 | 119.2° | 120.1° |
| C6 | C7 | C8 | H8 | 147.5° | 60.0° |
| C6 | C7 | C8 | H9 | 27.4° | 60.0° |
| C7 | C6 | C10 | H13 | 63.4° | 34.3° |
| C7 | C8 | S1 | H8 | 120.0° | 120.0° |
| C7 | C8 | S1 | H9 | 120.0° | 120.0° |
| C7 | C8 | S1 | O1 | 106.1° | 65.5° |
| C7 | C8 | S1 | O2 | 22.1° | 65.5° |
| C7 | C8 | S1 | C9 | 137.9° | 180.0° |
| C8 | C7 | C6 | C10 | 178.1° | 175.0° |
| C8 | C7 | H6 | H7 | 119.2° | 119.9° |
| C7 | C8 | H8 | H9 | 120.1° | 120.0° |
| C8 | C7 | C6 | H | 60.6° | 55.0° |
| C8 | S1 | O1 | O2 | 122.9° | 124.9° |
| C8 | S1 | O1 | C9 | 112.9° | 110.1° |
| C8 | S1 | O2 | C9 | 112.9° | 110.1° |
| S1 | C8 | C7 | H6 | 27.7° | 60.0° |
| S1 | C8 | C7 | H7 | 147.2° | 60.0° |
| S1 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | S1 | C9 | H11 | 180.0° | 60.0° |
| C8 | S1 | C9 | H12 | 60.0° | 180.0° |
| C8 | S1 | C9 | H10 | 60.0° | 60.0° |
| O1 | S1 | O2 | C9 | 124.2° | 125.0° |
| O1 | S1 | C8 | H8 | 13.8° | 174.5° |
| O1 | S1 | C8 | H9 | 133.9° | 54.5° |
| O1 | S1 | C9 | H11 | 64.6° | 54.5° |
| O1 | S1 | C9 | H12 | 55.5° | 65.5° |
| O1 | S1 | C9 | H10 | 175.5° | 174.5° |
| O2 | S1 | C8 | H8 | 142.1° | 54.5° |
| O2 | S1 | C8 | H9 | 97.9° | 174.5° |
| O2 | S1 | C9 | H11 | 64.5° | 174.5° |
| O2 | S1 | C9 | H12 | 175.5° | 65.5° |
| O2 | S1 | C9 | H10 | 55.5° | 54.5° |
| C9 | S1 | C8 | H8 | 102.1° | 60.0° |
| C9 | S1 | C8 | H9 | 18.0° | 60.0° |
| S1 | C9 | H11 | H12 | 120.0° | 120.0° |
| S1 | C9 | H11 | H10 | 120.0° | 120.0° |
| S1 | C9 | H12 | H10 | 120.0° | 120.0° |
| C6 | C10 | C11 | C12 | 108.4° | 107.5° |
| C6 | C10 | C11 | H13 | 144.5° | 145.0° |
| C6 | C10 | C12 | H13 | 146.7° | 145.0° |
| C10 | C6 | N1 | H5 | 78.1° | 95.0° |
| C10 | C6 | C7 | H6 | 57.8° | 65.0° |
| C10 | C6 | C7 | H7 | 61.7° | 55.0° |
| C6 | C10 | C11 | H14 | 1.1° | 0.0° |
| C6 | C10 | C11 | H15 | 142.1° | 145.0° |
| C6 | C10 | C12 | H16 | 3.4° | 145.0° |
| C6 | C10 | C12 | H17 | 144.4° | 0.1° |
| C10 | C11 | C12 | H14 | 109.5° | 107.5° |
| C10 | C11 | C12 | H15 | 109.5° | 107.5° |
| C11 | C10 | C12 | H13 | 107.1° | 107.5° |
| C11 | C10 | C6 | H | 34.3° | 60.0° |
| C10 | C11 | H14 | H15 | 144.7° | 145.6° |
| C11 | C10 | C12 | H16 | 109.5° | 107.5° |
| C11 | C10 | C12 | H17 | 109.5° | 107.4° |
| C12 | C11 | H14 | H15 | 144.7° | 145.7° |
| C11 | C12 | H16 | H17 | 144.7° | 145.6° |
| C12 | C10 | C6 | H | 33.9° | 8.7° |
| C10 | C12 | H16 | H17 | 144.7° | 145.8° |
| C4 | C13 | O3 | N2 | 179.4° | 180.0° |
| C4 | C13 | O3 | C14 | 159.9° | 175.2° |
| C4 | C13 | N2 | C2 | 0.3° | 0.0° |
| C13 | C4 | C3 | H4 | 179.4° | 180.0° |
| C13 | O3 | C14 | C15 | 132.3° | 76.8° |
| C13 | O3 | C14 | C19 | 50.1° | 103.4° |
| O3 | C13 | N2 | C2 | 179.1° | 180.0° |
| O3 | C14 | C15 | C19 | 177.7° | 179.8° |
| O3 | C14 | C15 | C16 | 177.0° | 179.9° |
| O3 | C14 | C19 | C18 | 177.0° | 179.8° |
| C14 | O3 | C13 | N2 | 19.5° | 4.8° |
| O3 | C14 | C15 | H18 | 3.0° | 0.0° |
| O3 | C14 | C19 | H22 | 2.9° | 0.3° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C19 | C18 | 0.6° | 0.5° |
| C14 | C15 | C16 | H19 | 179.8° | 180.0° |
| C15 | C14 | C19 | H22 | 179.4° | 179.9° |
| C15 | C16 | C17 | H19 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C14 | C19 | 0.7° | 0.2° |
| C15 | C16 | C17 | H20 | 179.5° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.2° |
| C17 | C16 | C15 | H18 | 179.8° | 179.9° |
| C16 | C17 | C18 | H21 | 179.4° | 180.0° |
| C17 | C18 | C19 | H21 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | H19 | 179.5° | 180.0° |
| C17 | C18 | C19 | H22 | 179.9° | 179.9° |
| C18 | C19 | C14 | H22 | 180.0° | 179.5° |
| C19 | C18 | C17 | H20 | 179.4° | 179.7° |
| C19 | C14 | C15 | H18 | 179.3° | 179.8° |
| C14 | C19 | C18 | H21 | 179.9° | 179.7° |
| H5 | N1 | C6 | H | 161.3° | 145.1° |
| H6 | C7 | C8 | H8 | 92.3° | 60.0° |
| H6 | C7 | C8 | H9 | 147.7° | 180.0° |
| H6 | C7 | C6 | H | 59.7° | 175.0° |
| H7 | C7 | C8 | H8 | 27.3° | 180.0° |
| H7 | C7 | C8 | H9 | 92.8° | 60.1° |
| H7 | C7 | C6 | H | 179.2° | 65.0° |
| H11 | C9 | H12 | H10 | 120.0° | 120.0° |
| H | C6 | C10 | H13 | 179.1° | 154.3° |
| H1 | C | H2 | H3 | 120.0° | 119.9° |
| H13 | C10 | C11 | H14 | 143.4° | 145.0° |
| H13 | C10 | C11 | H15 | 2.4° | 0.0° |
| H13 | C10 | C12 | H16 | 143.4° | 0.0° |
| H13 | C10 | C12 | H17 | 2.4° | 145.1° |
| H14 | C11 | C12 | H16 | 0.0° | 145.0° |
| H14 | C11 | C12 | H17 | 141.0° | 0.1° |
| H15 | C11 | C12 | H16 | 141.0° | 0.1° |
| H15 | C11 | C12 | H17 | 0.0° | 145.0° |
| H18 | C15 | C16 | H19 | 0.2° | 0.0° |
| H19 | C16 | C17 | H20 | 0.5° | 0.1° |
| H20 | C17 | C18 | H21 | 0.6° | 0.1° |
| H21 | C18 | C19 | H22 | 0.1° | 0.2° |
