SFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.34Å | |
| S | C19 | sing | 1.76Å | 1.78Å | |
| S | C20 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.46Å | 1.47Å | |
| C1 | C3 | doub | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.51Å | 1.49Å | |
| O1 | C14 | sing | 1.34Å | 1.35Å | |
| C2 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.23Å | |
| C3 | C5 | sing | 1.47Å | 1.46Å | |
| C3 | C10 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.34Å | |
| C6 | C14 | sing | 1.51Å | 1.49Å | |
| C7 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | C7 | 118.4° | 119.7° |
| F | C11 | C12 | 121.2° | 119.7° |
| C19 | S | C20 | 101.7° | 103.0° |
| S | C19 | C17 | 119.8° | 119.9° |
| S | C19 | C18 | 119.8° | 119.9° |
| S | C20 | H20 | 109.5° | 109.4° |
| S | C20 | H20A | 109.4° | 109.4° |
| S | C20 | H20B | 109.5° | 109.5° |
| C2 | C1 | C3 | 107.4° | 109.8° |
| C2 | C1 | C6 | 119.7° | 125.0° |
| C1 | C2 | C4 | 110.5° | 108.1° |
| C1 | C2 | C7 | 128.0° | 132.7° |
| C3 | C1 | C6 | 132.9° | 125.1° |
| C1 | C3 | C5 | 109.8° | 108.8° |
| C1 | C3 | C10 | 130.5° | 125.6° |
| C1 | C6 | C14 | 106.5° | 109.5° |
| C1 | C6 | H6 | 110.5° | 109.5° |
| C1 | C6 | H6A | 110.5° | 109.5° |
| O1 | C14 | O2 | 125.4° | 120.0° |
| O1 | C14 | C6 | 109.6° | 120.0° |
| C14 | O1 | HO1 | 109.5° | 117.0° |
| C4 | C2 | C7 | 121.6° | 119.3° |
| C2 | C4 | C5 | 104.8° | 106.6° |
| C2 | C4 | C8 | 120.4° | 120.0° |
| C2 | C7 | C11 | 118.5° | 119.9° |
| C2 | C7 | H7 | 120.7° | 120.1° |
| O2 | C14 | C6 | 125.0° | 120.0° |
| C5 | C3 | C10 | 119.8° | 125.6° |
| C3 | C5 | C4 | 107.6° | 106.6° |
| C3 | C5 | C9 | 122.8° | 126.7° |
| C3 | C10 | H10 | 109.5° | 109.4° |
| C3 | C10 | H10A | 109.5° | 109.4° |
| C3 | C10 | H10B | 109.5° | 109.5° |
| C5 | C4 | C8 | 134.8° | 133.4° |
| C4 | C5 | C9 | 129.6° | 126.7° |
| C4 | C8 | C12 | 118.1° | 119.8° |
| C4 | C8 | H8 | 121.0° | 120.1° |
| C5 | C9 | C13 | 131.7° | 120.0° |
| C5 | C9 | H9 | 114.2° | 120.0° |
| C14 | C6 | H6 | 110.4° | 109.5° |
| C14 | C6 | H6A | 110.4° | 109.4° |
| C7 | C11 | C12 | 120.4° | 120.6° |
| C11 | C7 | H7 | 120.8° | 120.1° |
| C8 | C12 | C11 | 121.1° | 120.5° |
| C12 | C8 | H8 | 120.9° | 120.1° |
| C8 | C12 | H12 | 119.4° | 119.8° |
| C9 | C13 | C15 | 118.4° | 120.1° |
| C9 | C13 | C16 | 120.3° | 120.1° |
| C13 | C9 | H9 | 114.1° | 120.0° |
| C11 | C12 | H12 | 119.5° | 119.8° |
| C15 | C13 | C16 | 121.2° | 119.8° |
| C13 | C15 | C17 | 120.0° | 119.9° |
| C13 | C15 | H15 | 120.0° | 120.1° |
| C13 | C16 | C18 | 118.9° | 119.9° |
| C13 | C16 | H16 | 120.5° | 120.1° |
| C15 | C17 | C19 | 119.2° | 120.1° |
| C17 | C15 | H15 | 120.0° | 120.0° |
| C15 | C17 | H17 | 120.4° | 120.0° |
| C16 | C18 | C19 | 120.2° | 120.1° |
| C18 | C16 | H16 | 120.5° | 120.0° |
| C16 | C18 | H18 | 119.9° | 119.9° |
| C17 | C19 | C18 | 120.4° | 120.2° |
| C19 | C17 | H17 | 120.4° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| H6 | C6 | H6A | 108.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.6° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | C7 | C2 | 179.8° | 180.0° |
| F | C11 | C7 | C12 | 179.8° | 179.9° |
| F | C11 | C12 | C8 | 179.8° | 180.0° |
| F | C11 | C7 | H7 | 0.2° | 0.1° |
| F | C11 | C12 | H12 | 0.2° | 0.0° |
| S | C19 | C17 | C15 | 179.2° | 180.0° |
| S | C19 | C18 | C16 | 179.5° | 180.0° |
| S | C19 | C17 | C18 | 178.3° | 179.6° |
| S | C19 | C17 | H17 | 0.8° | 0.1° |
| S | C19 | C18 | H18 | 0.6° | 0.1° |
| C19 | S | C20 | H20 | 180.0° | 180.0° |
| C19 | S | C20 | H20A | 60.0° | 60.0° |
| C19 | S | C20 | H20B | 60.0° | 59.9° |
| C20 | S | C19 | C17 | 126.0° | 180.0° |
| C20 | S | C19 | C18 | 55.7° | 0.3° |
| S | C20 | H20 | H20A | 120.0° | 120.0° |
| S | C20 | H20 | H20B | 120.0° | 120.0° |
| S | C20 | H20A | H20B | 120.0° | 120.0° |
| C2 | C1 | C3 | C6 | 179.1° | 179.7° |
| C1 | C2 | C4 | C7 | 179.7° | 180.0° |
| C2 | C1 | C3 | C5 | 0.5° | 0.0° |
| C2 | C1 | C3 | C10 | 179.7° | 180.0° |
| C1 | C2 | C4 | C5 | 0.7° | 0.0° |
| C1 | C2 | C4 | C8 | 180.0° | 180.0° |
| C2 | C1 | C6 | C14 | 85.9° | 85.0° |
| C1 | C2 | C7 | C11 | 179.6° | 180.0° |
| C2 | C1 | C6 | H6 | 34.0° | 35.0° |
| C2 | C1 | C6 | H6A | 154.1° | 155.0° |
| C1 | C2 | C7 | H7 | 0.4° | 0.0° |
| C3 | C1 | C2 | C4 | 0.7° | 0.0° |
| C3 | C1 | C2 | C7 | 179.6° | 180.0° |
| C1 | C3 | C5 | C10 | 179.9° | 180.0° |
| C1 | C3 | C5 | C4 | 0.1° | 0.0° |
| C1 | C3 | C5 | C9 | 180.0° | 180.0° |
| C3 | C1 | C6 | C14 | 93.0° | 94.7° |
| C3 | C1 | C6 | H6 | 147.0° | 145.3° |
| C3 | C1 | C6 | H6A | 26.9° | 25.3° |
| C1 | C3 | C10 | H10 | 180.0° | 90.0° |
| C1 | C3 | C10 | H10A | 60.0° | 150.0° |
| C1 | C3 | C10 | H10B | 60.0° | 29.9° |
| C1 | C6 | C14 | O1 | 153.3° | 180.0° |
| C6 | C1 | C2 | C4 | 179.9° | 179.7° |
| C6 | C1 | C2 | C7 | 0.4° | 0.3° |
| C1 | C6 | C14 | O2 | 25.3° | 0.0° |
| C6 | C1 | C3 | C5 | 179.5° | 179.7° |
| C6 | C1 | C3 | C10 | 0.6° | 0.3° |
| C1 | C6 | C14 | H6 | 120.0° | 120.1° |
| C1 | C6 | C14 | H6A | 120.0° | 120.0° |
| C1 | C6 | H6 | H6A | 121.2° | 120.0° |
| O1 | C14 | O2 | C6 | 178.4° | 180.0° |
| O1 | C14 | C6 | H6 | 33.2° | 59.9° |
| O1 | C14 | C6 | H6A | 86.7° | 60.0° |
| C2 | C4 | C5 | C3 | 0.4° | 0.0° |
| C2 | C4 | C5 | C8 | 179.2° | 180.0° |
| C2 | C4 | C5 | C9 | 179.6° | 180.0° |
| C4 | C2 | C7 | C11 | 0.0° | 0.0° |
| C2 | C4 | C8 | C12 | 0.3° | 0.0° |
| C4 | C2 | C7 | H7 | 180.0° | 180.0° |
| C2 | C4 | C8 | H8 | 179.7° | 180.0° |
| C7 | C2 | C4 | C5 | 179.7° | 180.0° |
| C7 | C2 | C4 | C8 | 0.3° | 0.0° |
| C2 | C7 | C11 | H7 | 180.0° | 179.9° |
| C2 | C7 | C11 | C12 | 0.4° | 0.1° |
| O2 | C14 | O1 | HO1 | 0.0° | 0.0° |
| O2 | C14 | C6 | H6 | 145.3° | 120.1° |
| O2 | C14 | C6 | H6A | 94.7° | 120.0° |
| C3 | C5 | C4 | C9 | 180.0° | 180.0° |
| C3 | C5 | C4 | C8 | 179.6° | 180.0° |
| C3 | C5 | C9 | C13 | 178.5° | 169.7° |
| C3 | C5 | C9 | H9 | 1.5° | 10.3° |
| C5 | C3 | C10 | H10 | 0.2° | 90.0° |
| C5 | C3 | C10 | H10A | 120.2° | 30.0° |
| C5 | C3 | C10 | H10B | 119.8° | 150.1° |
| C10 | C3 | C5 | C4 | 179.9° | 180.0° |
| C10 | C3 | C5 | C9 | 0.1° | 0.0° |
| C3 | C10 | H10 | H10A | 120.0° | 119.9° |
| C3 | C10 | H10 | H10B | 120.0° | 120.0° |
| C3 | C10 | H10A | H10B | 120.0° | 120.0° |
| C5 | C4 | C8 | C12 | 179.5° | 180.0° |
| C4 | C5 | C9 | C13 | 1.6° | 10.4° |
| C5 | C4 | C8 | H8 | 0.5° | 0.0° |
| C4 | C5 | C9 | H9 | 178.4° | 169.6° |
| C8 | C4 | C5 | C9 | 0.4° | 0.0° |
| C4 | C8 | C12 | H8 | 180.0° | 180.0° |
| C4 | C8 | C12 | C11 | 0.0° | 0.0° |
| C4 | C8 | C12 | H12 | 180.0° | 180.0° |
| C5 | C9 | C13 | H9 | 180.0° | 180.0° |
| C5 | C9 | C13 | C15 | 50.9° | 135.4° |
| C5 | C9 | C13 | C16 | 131.4° | 44.9° |
| C6 | C14 | O1 | HO1 | 178.6° | 180.0° |
| C14 | C6 | H6 | H6A | 121.1° | 119.9° |
| C7 | C11 | C12 | C8 | 0.3° | 0.1° |
| C7 | C11 | C12 | H12 | 179.7° | 180.0° |
| C8 | C12 | C11 | H12 | 180.0° | 180.0° |
| C9 | C13 | C15 | C16 | 177.7° | 179.7° |
| C9 | C13 | C15 | C17 | 178.9° | 180.0° |
| C9 | C13 | C16 | C18 | 178.6° | 180.0° |
| C9 | C13 | C15 | H15 | 1.1° | 0.0° |
| C9 | C13 | C16 | H16 | 1.4° | 0.0° |
| C12 | C11 | C7 | H7 | 179.7° | 180.0° |
| C11 | C12 | C8 | H8 | 180.0° | 180.0° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C15 | C13 | C16 | C18 | 0.9° | 0.3° |
| C13 | C15 | C17 | C19 | 0.3° | 0.0° |
| C15 | C13 | C9 | H9 | 129.1° | 44.6° |
| C15 | C13 | C16 | H16 | 179.0° | 179.7° |
| C13 | C15 | C17 | H17 | 179.7° | 180.0° |
| C16 | C13 | C15 | C17 | 1.2° | 0.3° |
| C13 | C16 | C18 | H16 | 180.0° | 180.0° |
| C13 | C16 | C18 | C19 | 0.2° | 0.0° |
| C16 | C13 | C9 | H9 | 48.6° | 135.1° |
| C16 | C13 | C15 | H15 | 178.8° | 179.7° |
| C13 | C16 | C18 | H18 | 179.8° | 179.9° |
| C15 | C17 | C19 | H17 | 180.0° | 179.9° |
| C15 | C17 | C19 | C18 | 0.8° | 0.4° |
| C16 | C18 | C19 | C17 | 1.1° | 0.3° |
| C16 | C18 | C19 | H18 | 180.0° | 179.9° |
| C19 | C17 | C15 | H15 | 179.7° | 179.9° |
| C17 | C19 | C18 | H18 | 178.9° | 179.7° |
| C19 | C18 | C16 | H16 | 179.8° | 180.0° |
| C18 | C19 | C17 | H17 | 179.1° | 179.7° |
| H8 | C8 | C12 | H12 | 0.0° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H15 | C15 | C17 | H17 | 0.3° | 0.0° |
| H16 | C16 | C18 | H18 | 0.2° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.1° |
