61X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.76Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C23 | F1 | sing | 1.40Å | 1.35Å | |
| C17 | N1 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | N1 | sing | 1.31Å | 1.35Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C2 | sing | 1.76Å | 1.77Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| F2 | C23 | sing | 1.40Å | 1.35Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | F3 | sing | 1.40Å | 1.34Å | |
| C6 | O3 | sing | 1.36Å | 1.38Å | |
| C8 | O3 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.47Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C18 | doub | 1.42Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.36Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | H1 | 109.5° | 109.5° |
| S1 | C1 | H1A | 109.5° | 109.5° |
| S1 | C1 | H1B | 109.5° | 109.5° |
| C1 | S1 | O1 | 106.8° | 110.6° |
| C1 | S1 | O2 | 109.7° | 110.6° |
| C1 | S1 | C2 | 105.5° | 104.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| F1 | C23 | F2 | 106.8° | 109.5° |
| F1 | C23 | F3 | 104.1° | 109.5° |
| F1 | C23 | C22 | 116.8° | 109.4° |
| C17 | N1 | C16 | 120.3° | 121.7° |
| N1 | C17 | C18 | 121.2° | 120.0° |
| N1 | C17 | C22 | 119.9° | 121.0° |
| N1 | C16 | C15 | 123.1° | 121.9° |
| N1 | C16 | H16 | 118.4° | 119.0° |
| O1 | S1 | O2 | 121.0° | 121.0° |
| O1 | S1 | C2 | 103.9° | 104.3° |
| O2 | S1 | C2 | 108.8° | 104.3° |
| S1 | C2 | C3 | 122.3° | 120.0° |
| S1 | C2 | C7 | 117.5° | 120.0° |
| C3 | C2 | C7 | 120.2° | 120.1° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C7 | C6 | 120.1° | 120.0° |
| C2 | C7 | H7 | 120.0° | 120.1° |
| F2 | C23 | F3 | 104.1° | 109.5° |
| F2 | C23 | C22 | 110.0° | 109.4° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| F3 | C23 | C22 | 114.1° | 109.5° |
| C6 | O3 | C8 | 121.0° | 118.0° |
| O3 | C6 | C5 | 123.5° | 120.0° |
| O3 | C6 | C7 | 115.6° | 120.1° |
| O3 | C8 | C9 | 124.7° | 120.0° |
| O3 | C8 | C13 | 114.6° | 120.0° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C4 | C5 | C6 | 118.5° | 119.9° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.1° |
| C5 | C6 | C7 | 120.9° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C9 | C8 | C13 | 120.7° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.2° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C8 | C13 | C12 | 119.7° | 119.8° |
| C8 | C13 | H13 | 120.1° | 120.1° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | 119.6° | 120.2° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C11 | C10 | H10 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.4° | 119.8° |
| C11 | C12 | C14 | 120.9° | 120.1° |
| C13 | C12 | C14 | 119.6° | 120.1° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C12 | C14 | C18 | 123.9° | 121.1° |
| C12 | C14 | C15 | 116.2° | 121.1° |
| C18 | C14 | C15 | 119.9° | 117.9° |
| C14 | C18 | C17 | 117.1° | 118.9° |
| C14 | C18 | C19 | 124.9° | 121.4° |
| C14 | C15 | C16 | 118.3° | 119.6° |
| C14 | C15 | H15 | 120.8° | 120.2° |
| C16 | C15 | H15 | 120.8° | 120.1° |
| C15 | C16 | H16 | 118.5° | 119.1° |
| C18 | C17 | C22 | 118.9° | 119.0° |
| C17 | C18 | C19 | 118.0° | 119.7° |
| C17 | C22 | C21 | 121.7° | 119.7° |
| C17 | C22 | C23 | 118.7° | 120.1° |
| C18 | C19 | C20 | 122.5° | 119.7° |
| C18 | C19 | H19 | 118.8° | 120.2° |
| C20 | C19 | H19 | 118.8° | 120.1° |
| C19 | C20 | C21 | 119.4° | 120.8° |
| C19 | C20 | H20 | 120.3° | 119.7° |
| C21 | C20 | H20 | 120.3° | 119.6° |
| C20 | C21 | C22 | 119.6° | 121.1° |
| C20 | C21 | H21 | 120.2° | 119.5° |
| C22 | C21 | H21 | 120.2° | 119.5° |
| C21 | C22 | C23 | 119.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | H1 | H1A | 120.0° | 120.0° |
| S1 | C1 | H1 | H1B | 120.0° | 120.0° |
| S1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | S1 | O1 | O2 | 126.3° | 131.5° |
| C1 | S1 | O1 | C2 | 111.2° | 111.7° |
| C1 | S1 | O2 | C2 | 114.9° | 111.8° |
| C1 | S1 | C2 | C3 | 137.8° | 89.8° |
| C1 | S1 | C2 | C7 | 43.8° | 90.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | S1 | O1 | 180.0° | 68.3° |
| H1 | C1 | S1 | O2 | 47.2° | 68.4° |
| H1 | C1 | S1 | C2 | 69.8° | 180.0° |
| H1A | C1 | S1 | O1 | 60.0° | 171.6° |
| H1A | C1 | S1 | O2 | 72.8° | 51.7° |
| H1A | C1 | S1 | C2 | 170.1° | 60.0° |
| H1B | C1 | S1 | O1 | 60.0° | 51.6° |
| H1B | C1 | S1 | O2 | 167.2° | 171.7° |
| H1B | C1 | S1 | C2 | 50.1° | 60.0° |
| F1 | C23 | F2 | F3 | 109.8° | 120.1° |
| F1 | C23 | F2 | C22 | 127.6° | 119.9° |
| F1 | C23 | F3 | C22 | 128.4° | 120.0° |
| F1 | C23 | C22 | C17 | 68.0° | 60.0° |
| F1 | C23 | C22 | C21 | 113.9° | 120.0° |
| N1 | C17 | C18 | C14 | 0.6° | 0.0° |
| C17 | N1 | C16 | C15 | 0.3° | 0.0° |
| C17 | N1 | C16 | H16 | 179.7° | 180.0° |
| N1 | C17 | C18 | C22 | 179.8° | 180.0° |
| N1 | C17 | C18 | C19 | 179.6° | 180.0° |
| N1 | C17 | C22 | C21 | 179.8° | 180.0° |
| N1 | C17 | C22 | C23 | 1.8° | 0.1° |
| N1 | C16 | C15 | C14 | 0.1° | 0.0° |
| N1 | C16 | C15 | H16 | 180.0° | 180.0° |
| N1 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | N1 | C17 | C18 | 0.1° | 0.0° |
| C16 | N1 | C17 | C22 | 179.8° | 180.0° |
| O1 | S1 | O2 | C2 | 120.1° | 116.7° |
| O1 | S1 | C2 | C3 | 110.0° | 26.3° |
| O1 | S1 | C2 | C7 | 68.4° | 153.9° |
| O2 | S1 | C2 | C3 | 20.1° | 154.1° |
| O2 | S1 | C2 | C7 | 161.4° | 26.1° |
| S1 | C2 | C3 | C7 | 178.4° | 179.8° |
| S1 | C2 | C3 | C4 | 179.6° | 180.0° |
| S1 | C2 | C3 | H3 | 0.4° | 0.0° |
| S1 | C2 | C7 | C6 | 179.6° | 179.8° |
| S1 | C2 | C7 | H7 | 0.5° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | C7 | C6 | 1.1° | 0.4° |
| C3 | C2 | C7 | H7 | 178.9° | 179.7° |
| C7 | C2 | C3 | C4 | 1.2° | 0.2° |
| C7 | C2 | C3 | H3 | 178.8° | 179.8° |
| C2 | C7 | C6 | O3 | 179.7° | 179.7° |
| C2 | C7 | C6 | C5 | 0.5° | 0.4° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| F2 | C23 | F3 | C22 | 119.8° | 119.9° |
| F2 | C23 | C22 | C17 | 53.9° | 180.0° |
| F2 | C23 | C22 | C21 | 124.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.1° |
| F3 | C23 | C22 | C17 | 170.3° | 60.0° |
| F3 | C23 | C22 | C21 | 7.8° | 120.0° |
| O3 | C6 | C5 | C4 | 179.1° | 180.0° |
| O3 | C6 | C5 | C7 | 179.1° | 179.9° |
| O3 | C6 | C5 | H5 | 0.9° | 0.1° |
| O3 | C6 | C7 | H7 | 0.4° | 0.1° |
| C6 | O3 | C8 | C9 | 23.7° | 90.0° |
| C6 | O3 | C8 | C13 | 156.1° | 90.4° |
| C8 | O3 | C6 | C5 | 98.1° | 179.5° |
| C8 | O3 | C6 | C7 | 82.8° | 0.6° |
| O3 | C8 | C9 | C13 | 179.8° | 179.7° |
| O3 | C8 | C9 | C10 | 179.2° | 180.0° |
| O3 | C8 | C9 | H9 | 0.8° | 0.0° |
| O3 | C8 | C13 | C12 | 179.5° | 179.8° |
| O3 | C8 | C13 | H13 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 179.5° | 179.8° |
| H5 | C5 | C6 | C7 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C8 | C9 | C10 | H10 | 179.3° | 179.9° |
| C9 | C8 | C13 | C12 | 0.7° | 0.6° |
| C9 | C8 | C13 | H13 | 179.3° | 179.7° |
| C13 | C8 | C9 | C10 | 0.6° | 0.3° |
| C13 | C8 | C9 | H9 | 179.4° | 179.7° |
| C8 | C13 | C12 | C11 | 1.9° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | C14 | 179.4° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| H9 | C9 | C10 | C11 | 179.3° | 180.0° |
| H9 | C9 | C10 | H10 | 0.7° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.2° |
| C10 | C11 | C12 | C14 | 179.3° | 180.0° |
| H10 | C10 | C11 | C12 | 179.5° | 179.9° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| C11 | C12 | C13 | C14 | 177.6° | 179.7° |
| C11 | C12 | C13 | H13 | 178.2° | 179.7° |
| C11 | C12 | C14 | C18 | 45.3° | 50.1° |
| C11 | C12 | C14 | C15 | 133.5° | 130.0° |
| H11 | C11 | C12 | C13 | 178.2° | 179.8° |
| H11 | C11 | C12 | C14 | 0.7° | 0.1° |
| C13 | C12 | C14 | C18 | 137.1° | 130.2° |
| C13 | C12 | C14 | C15 | 44.1° | 49.7° |
| C14 | C12 | C13 | H13 | 0.6° | 0.0° |
| C12 | C14 | C18 | C15 | 178.8° | 179.9° |
| C12 | C14 | C15 | C16 | 179.6° | 179.9° |
| C12 | C14 | C15 | H15 | 0.4° | 0.1° |
| C12 | C14 | C18 | C17 | 179.7° | 179.9° |
| C12 | C14 | C18 | C19 | 1.2° | 0.1° |
| C18 | C14 | C15 | C16 | 0.8° | 0.0° |
| C18 | C14 | C15 | H15 | 179.3° | 180.0° |
| C14 | C18 | C17 | C19 | 179.1° | 180.0° |
| C14 | C18 | C17 | C22 | 179.2° | 180.0° |
| C14 | C18 | C19 | C20 | 179.4° | 180.0° |
| C14 | C18 | C19 | H19 | 0.7° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C18 | C17 | 1.0° | 0.0° |
| C15 | C14 | C18 | C19 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.0° |
| C18 | C17 | C22 | C23 | 178.5° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C22 | C21 | C20 | 0.8° | 0.0° |
| C17 | C22 | C21 | C23 | 178.0° | 180.0° |
| C17 | C22 | C21 | H21 | 179.2° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.0° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 178.8° | 180.0° |
| H20 | C20 | C21 | C22 | 179.4° | 180.0° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| H21 | C21 | C22 | C23 | 1.2° | 0.0° |
