AF0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C4 | C1 | sing | 1.51Å | 1.55Å | |
| C4 | S | sing | 1.81Å | 1.82Å | |
| F3 | C3 | sing | 1.35Å | 1.35Å | |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | N2 | sing | 1.66Å | 1.75Å | |
| C3 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| F2 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | F4 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.40Å | 1.48Å | |
| C6 | C17 | sing | 1.51Å | 1.54Å | |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.48Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | N1 | sing | 1.35Å | 1.49Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C20 | sing | 1.53Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | C4 | 107.0° | 110.5° |
| O3 | S | O1 | 107.7° | 121.1° |
| O3 | S | N2 | 106.5° | 104.3° |
| C1 | C4 | S | 120.5° | 109.5° |
| C4 | C1 | C3 | 120.5° | 120.0° |
| C4 | C1 | C2 | 119.5° | 120.0° |
| C1 | C4 | H1 | 106.6° | 109.5° |
| C1 | C4 | H2 | 106.7° | 109.5° |
| C4 | S | O1 | 110.4° | 110.6° |
| C4 | S | N2 | 114.4° | 104.4° |
| S | C4 | H1 | 106.6° | 109.5° |
| S | C4 | H2 | 106.6° | 109.4° |
| F3 | C3 | C1 | 120.1° | 120.0° |
| F3 | C3 | C7 | 120.0° | 120.0° |
| C3 | C1 | C2 | 119.9° | 120.0° |
| C1 | C3 | C7 | 120.0° | 120.0° |
| C1 | C2 | F2 | 120.8° | 120.0° |
| C1 | C2 | C5 | 119.8° | 120.0° |
| O1 | S | N2 | 110.5° | 104.3° |
| S | N2 | C10 | 118.7° | 120.0° |
| S | N2 | H20 | 107.1° | 120.0° |
| C3 | C7 | F4 | 120.4° | 120.0° |
| C3 | C7 | C6 | 119.4° | 120.0° |
| F2 | C2 | C5 | 119.5° | 120.0° |
| C2 | C5 | C6 | 119.9° | 120.0° |
| C2 | C5 | F1 | 120.7° | 120.0° |
| F4 | C7 | C6 | 120.2° | 120.0° |
| C7 | C6 | C5 | 121.1° | 120.0° |
| C7 | C6 | C17 | 121.0° | 120.0° |
| C6 | C5 | F1 | 119.4° | 120.0° |
| C5 | C6 | C17 | 117.9° | 120.0° |
| N2 | C10 | C12 | 117.0° | 120.0° |
| N2 | C10 | C11 | 123.2° | 120.0° |
| C10 | N2 | H20 | 107.1° | 120.0° |
| C6 | C17 | H12 | 109.5° | 109.4° |
| C6 | C17 | H13 | 109.5° | 109.5° |
| C6 | C17 | H14 | 109.5° | 109.5° |
| C12 | C10 | C11 | 119.8° | 120.0° |
| C10 | C12 | C13 | 120.4° | 120.0° |
| C10 | C12 | H8 | 119.8° | 120.0° |
| C10 | C11 | C16 | 119.6° | 120.0° |
| C10 | C11 | H7 | 120.2° | 120.0° |
| C12 | C13 | C15 | 119.3° | 120.2° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H8 | 119.8° | 120.0° |
| C11 | C16 | C14 | 120.5° | 120.0° |
| C16 | C11 | H7 | 120.2° | 120.0° |
| C11 | C16 | H11 | 119.7° | 120.0° |
| C15 | C13 | C14 | 119.9° | 119.8° |
| C13 | C15 | C18 | 107.1° | 109.6° |
| C13 | C15 | H9 | 110.1° | 109.5° |
| C13 | C15 | H10 | 110.1° | 109.4° |
| C13 | C14 | C16 | 118.9° | 119.9° |
| C13 | C14 | N1 | 119.6° | 119.9° |
| C15 | C18 | C19 | 109.3° | 109.9° |
| C18 | C15 | H9 | 110.1° | 109.5° |
| C18 | C15 | H10 | 110.1° | 109.4° |
| C15 | C18 | H15 | 109.5° | 109.4° |
| C15 | C18 | H16 | 109.5° | 109.4° |
| C16 | C14 | N1 | 121.5° | 120.1° |
| C14 | C16 | H11 | 119.7° | 119.9° |
| C14 | N1 | C19 | 113.2° | 120.5° |
| C14 | N1 | C9 | 110.4° | 119.8° |
| C18 | C19 | N1 | 120.3° | 120.7° |
| C18 | C19 | O2 | 117.9° | 119.6° |
| C19 | C18 | H15 | 109.5° | 109.4° |
| C19 | C18 | H16 | 109.5° | 109.4° |
| N1 | C19 | O2 | 121.8° | 119.7° |
| C19 | N1 | C9 | 116.2° | 119.8° |
| N1 | C9 | C8 | 115.8° | 109.5° |
| N1 | C9 | H5 | 107.9° | 109.5° |
| N1 | C9 | H6 | 107.9° | 109.5° |
| C9 | C8 | C20 | 109.1° | 109.5° |
| C9 | C8 | H3 | 109.6° | 109.5° |
| C9 | C8 | H4 | 109.6° | 109.5° |
| C8 | C9 | H5 | 107.9° | 109.5° |
| C8 | C9 | H6 | 107.9° | 109.5° |
| C20 | C8 | H3 | 109.6° | 109.5° |
| C20 | C8 | H4 | 109.6° | 109.5° |
| C8 | C20 | H17 | 109.5° | 109.5° |
| C8 | C20 | H18 | 109.5° | 109.5° |
| C8 | C20 | H19 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.4° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C4 | C1 | 153.8° | 71.5° |
| O3 | S | C4 | O1 | 117.0° | 136.8° |
| O3 | S | C4 | N2 | 117.7° | 111.6° |
| O3 | S | O1 | N2 | 115.9° | 116.8° |
| O3 | S | N2 | C10 | 163.3° | 52.4° |
| O3 | S | C4 | H1 | 32.2° | 48.5° |
| O3 | S | C4 | H2 | 84.6° | 168.5° |
| O3 | S | N2 | H20 | 75.4° | 127.5° |
| C1 | C4 | S | H1 | 121.5° | 120.0° |
| C1 | C4 | S | H2 | 121.6° | 120.0° |
| C4 | C1 | C3 | F3 | 2.2° | 0.2° |
| C4 | C1 | C3 | C2 | 177.2° | 179.8° |
| C1 | C4 | S | O1 | 89.2° | 65.3° |
| C1 | C4 | S | N2 | 36.1° | 176.9° |
| C4 | C1 | C3 | C7 | 178.9° | 179.8° |
| C4 | C1 | C2 | F2 | 2.0° | 0.3° |
| C4 | C1 | C2 | C5 | 178.8° | 179.8° |
| C1 | C4 | H1 | H2 | 115.0° | 120.0° |
| S | C4 | C1 | C3 | 74.0° | 90.0° |
| S | C4 | C1 | C2 | 108.8° | 89.8° |
| C4 | S | O1 | N2 | 127.5° | 111.7° |
| C4 | S | N2 | C10 | 78.7° | 63.6° |
| S | C4 | H1 | H2 | 115.0° | 120.0° |
| C4 | S | N2 | H20 | 42.6° | 116.5° |
| F3 | C3 | C1 | C7 | 178.9° | 180.0° |
| F3 | C3 | C1 | C2 | 179.4° | 180.0° |
| F3 | C3 | C7 | F4 | 0.2° | 0.1° |
| F3 | C3 | C7 | C6 | 179.8° | 180.0° |
| C3 | C1 | C2 | F2 | 179.2° | 180.0° |
| C3 | C1 | C2 | C5 | 1.6° | 0.0° |
| C1 | C3 | C7 | F4 | 179.1° | 179.9° |
| C1 | C3 | C7 | C6 | 0.9° | 0.0° |
| C3 | C1 | C4 | H1 | 47.5° | 150.0° |
| C3 | C1 | C4 | H2 | 164.4° | 29.9° |
| C2 | C1 | C3 | C7 | 1.7° | 0.0° |
| C1 | C2 | F2 | C5 | 179.2° | 180.0° |
| C1 | C2 | C5 | C6 | 0.7° | 0.0° |
| C1 | C2 | C5 | F1 | 179.3° | 179.9° |
| C2 | C1 | C4 | H1 | 129.7° | 30.3° |
| C2 | C1 | C4 | H2 | 12.8° | 150.3° |
| O1 | S | N2 | C10 | 46.6° | 179.7° |
| O1 | S | C4 | H1 | 149.2° | 174.7° |
| O1 | S | C4 | H2 | 32.3° | 54.7° |
| O1 | S | N2 | H20 | 167.9° | 0.4° |
| S | N2 | C10 | H20 | 121.3° | 179.9° |
| S | N2 | C10 | C12 | 128.0° | 104.6° |
| S | N2 | C10 | C11 | 54.0° | 75.1° |
| N2 | S | C4 | H1 | 85.4° | 63.1° |
| N2 | S | C4 | H2 | 157.7° | 56.9° |
| C3 | C7 | F4 | C6 | 180.0° | 179.9° |
| C3 | C7 | C6 | C5 | 0.0° | 0.0° |
| C3 | C7 | C6 | C17 | 179.8° | 179.9° |
| F2 | C2 | C5 | C6 | 179.9° | 180.0° |
| F2 | C2 | C5 | F1 | 0.1° | 0.0° |
| C2 | C5 | C6 | C7 | 0.1° | 0.0° |
| C2 | C5 | C6 | F1 | 180.0° | 179.9° |
| C2 | C5 | C6 | C17 | 179.9° | 179.9° |
| F4 | C7 | C6 | C5 | 180.0° | 179.9° |
| F4 | C7 | C6 | C17 | 0.2° | 0.1° |
| C7 | C6 | C5 | C17 | 179.7° | 179.9° |
| C7 | C6 | C5 | F1 | 179.9° | 179.9° |
| C7 | C6 | C17 | H12 | 90.1° | 90.1° |
| C7 | C6 | C17 | H13 | 149.9° | 29.9° |
| C7 | C6 | C17 | H14 | 29.9° | 150.0° |
| C5 | C6 | C17 | H12 | 90.1° | 90.0° |
| C5 | C6 | C17 | H13 | 29.9° | 150.0° |
| C5 | C6 | C17 | H14 | 149.9° | 29.9° |
| F1 | C5 | C6 | C17 | 0.2° | 0.0° |
| N2 | C10 | C12 | C11 | 178.1° | 179.6° |
| N2 | C10 | C12 | C13 | 179.0° | 179.7° |
| N2 | C10 | C11 | C16 | 179.0° | 179.7° |
| N2 | C10 | C11 | H7 | 1.0° | 0.3° |
| N2 | C10 | C12 | H8 | 1.0° | 0.3° |
| C6 | C17 | H12 | H13 | 120.0° | 120.0° |
| C6 | C17 | H12 | H14 | 120.0° | 120.0° |
| C6 | C17 | H13 | H14 | 120.0° | 120.1° |
| C10 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 1.1° | 0.0° |
| C10 | C12 | C13 | C15 | 179.1° | 180.0° |
| C10 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C10 | C11 | H7 | 179.0° | 180.0° |
| C12 | C10 | N2 | H20 | 6.7° | 75.5° |
| C11 | C10 | C12 | C13 | 1.0° | 0.0° |
| C10 | C11 | C16 | H7 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 0.1° | 0.0° |
| C11 | C10 | C12 | H8 | 179.0° | 180.0° |
| C10 | C11 | C16 | H11 | 179.8° | 180.0° |
| C11 | C10 | N2 | H20 | 175.3° | 104.8° |
| C12 | C13 | C15 | C14 | 179.0° | 180.0° |
| C12 | C13 | C15 | C18 | 134.6° | 146.0° |
| C12 | C13 | C14 | C16 | 1.1° | 0.0° |
| C12 | C13 | C14 | N1 | 179.3° | 180.0° |
| C12 | C13 | C15 | H9 | 15.0° | 93.9° |
| C12 | C13 | C15 | H10 | 105.7° | 26.0° |
| C11 | C16 | C14 | C13 | 0.9° | 0.0° |
| C11 | C16 | C14 | H11 | 180.0° | 179.9° |
| C11 | C16 | C14 | N1 | 179.1° | 180.0° |
| C13 | C15 | C18 | H9 | 119.6° | 120.1° |
| C13 | C15 | C18 | H10 | 119.6° | 120.0° |
| C15 | C13 | C14 | C16 | 180.0° | 180.0° |
| C15 | C13 | C14 | N1 | 1.8° | 0.0° |
| C13 | C15 | C18 | C19 | 56.5° | 48.7° |
| C15 | C13 | C12 | H8 | 0.9° | 0.0° |
| C13 | C15 | H9 | H10 | 121.1° | 119.9° |
| C13 | C15 | C18 | H15 | 63.5° | 168.8° |
| C13 | C15 | C18 | H16 | 176.5° | 71.4° |
| C14 | C13 | C15 | C18 | 44.4° | 34.0° |
| C13 | C14 | C16 | N1 | 178.2° | 180.0° |
| C13 | C14 | N1 | C19 | 32.6° | 18.5° |
| C13 | C14 | N1 | C9 | 164.9° | 161.5° |
| C14 | C13 | C12 | H8 | 179.9° | 180.0° |
| C14 | C13 | C15 | H9 | 164.0° | 86.1° |
| C14 | C13 | C15 | H10 | 75.3° | 154.0° |
| C13 | C14 | C16 | H11 | 179.1° | 179.9° |
| C15 | C18 | C19 | H15 | 120.0° | 120.1° |
| C15 | C18 | C19 | H16 | 120.0° | 120.1° |
| C15 | C18 | C19 | N1 | 29.5° | 35.2° |
| C15 | C18 | C19 | O2 | 147.7° | 144.8° |
| C18 | C15 | H9 | H10 | 121.1° | 120.0° |
| C15 | C18 | H15 | H16 | 120.1° | 119.8° |
| C16 | C14 | N1 | C19 | 149.3° | 161.5° |
| C16 | C14 | N1 | C9 | 17.0° | 18.5° |
| C14 | C16 | C11 | H7 | 179.9° | 180.0° |
| C14 | N1 | C19 | C18 | 15.5° | 0.8° |
| C14 | N1 | C19 | C9 | 129.4° | 179.9° |
| C14 | N1 | C19 | O2 | 167.4° | 179.2° |
| C14 | N1 | C9 | C8 | 98.2° | 90.0° |
| C14 | N1 | C9 | H5 | 140.8° | 30.0° |
| C14 | N1 | C9 | H6 | 22.7° | 150.0° |
| N1 | C14 | C16 | H11 | 0.9° | 0.1° |
| C18 | C19 | N1 | O2 | 177.1° | 180.0° |
| C18 | C19 | N1 | C9 | 144.9° | 179.2° |
| C19 | C18 | C15 | H9 | 176.2° | 71.4° |
| C19 | C18 | C15 | H10 | 63.1° | 168.7° |
| C19 | C18 | H15 | H16 | 120.1° | 119.8° |
| C19 | N1 | C9 | C8 | 32.5° | 90.0° |
| C19 | N1 | C9 | H5 | 88.4° | 150.0° |
| C19 | N1 | C9 | H6 | 153.4° | 30.0° |
| N1 | C19 | C18 | H15 | 90.4° | 155.4° |
| N1 | C19 | C18 | H16 | 149.5° | 84.9° |
| O2 | C19 | N1 | C9 | 38.0° | 0.8° |
| O2 | C19 | C18 | H15 | 92.3° | 24.7° |
| O2 | C19 | C18 | H16 | 27.7° | 95.1° |
| N1 | C9 | C8 | H5 | 120.9° | 120.0° |
| N1 | C9 | C8 | H6 | 120.9° | 120.0° |
| N1 | C9 | C8 | C20 | 144.7° | 180.0° |
| N1 | C9 | C8 | H3 | 95.4° | 60.0° |
| N1 | C9 | C8 | H4 | 24.7° | 60.0° |
| N1 | C9 | H5 | H6 | 117.1° | 120.0° |
| C9 | C8 | C20 | H3 | 119.9° | 120.0° |
| C9 | C8 | C20 | H4 | 119.9° | 120.0° |
| C9 | C8 | H3 | H4 | 120.2° | 120.0° |
| C8 | C9 | H5 | H6 | 117.1° | 120.0° |
| C9 | C8 | C20 | H17 | 180.0° | 60.0° |
| C9 | C8 | C20 | H18 | 60.0° | 60.0° |
| C9 | C8 | C20 | H19 | 60.0° | 180.0° |
| C20 | C8 | H3 | H4 | 120.2° | 120.0° |
| C20 | C8 | C9 | H5 | 23.8° | 60.0° |
| C20 | C8 | C9 | H6 | 94.4° | 60.0° |
| C8 | C20 | H17 | H18 | 120.0° | 120.0° |
| C8 | C20 | H17 | H19 | 120.0° | 120.0° |
| C8 | C20 | H18 | H19 | 120.0° | 120.0° |
| H3 | C8 | C9 | H5 | 143.7° | 60.0° |
| H3 | C8 | C9 | H6 | 25.6° | 180.0° |
| H3 | C8 | C20 | H17 | 60.1° | 180.0° |
| H3 | C8 | C20 | H18 | 179.9° | 60.0° |
| H3 | C8 | C20 | H19 | 59.9° | 60.0° |
| H4 | C8 | C9 | H5 | 96.2° | 180.0° |
| H4 | C8 | C9 | H6 | 145.7° | 60.0° |
| H4 | C8 | C20 | H17 | 60.1° | 60.0° |
| H4 | C8 | C20 | H18 | 59.9° | 180.0° |
| H4 | C8 | C20 | H19 | 179.9° | 60.0° |
| H7 | C11 | C16 | H11 | 0.1° | 0.1° |
| H9 | C15 | C18 | H15 | 56.2° | 48.8° |
| H9 | C15 | C18 | H16 | 63.9° | 168.5° |
| H10 | C15 | C18 | H15 | 176.9° | 71.2° |
| H10 | C15 | C18 | H16 | 56.9° | 48.5° |
| H12 | C17 | H13 | H14 | 120.0° | 119.9° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
