A1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C4 | S | sing | 1.81Å | 1.83Å | |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.74Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.49Å | |
| C2 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.54Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | 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 | 1.40Å | 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 | 1.50Å | 1.54Å | |
| C19 | N1 | sing | 1.35Å | 1.49Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C9 | sing | 1.46Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C20 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | C4 | 107.4° | 110.5° |
| O3 | S | O1 | 110.2° | 121.0° |
| O3 | S | N2 | 107.0° | 104.3° |
| S | C4 | C1 | 114.1° | 109.5° |
| C4 | S | O1 | 109.4° | 110.6° |
| C4 | S | N2 | 115.7° | 104.5° |
| S | C4 | H2 | 108.3° | 109.5° |
| S | C4 | H3 | 108.3° | 109.4° |
| C4 | C1 | C3 | 119.6° | 120.0° |
| C4 | C1 | C2 | 120.2° | 120.0° |
| C1 | C4 | H2 | 108.3° | 109.5° |
| C1 | C4 | H3 | 108.3° | 109.5° |
| O1 | S | N2 | 107.0° | 104.3° |
| S | N2 | C10 | 119.6° | 120.0° |
| S | N2 | H23 | 106.9° | 120.0° |
| C1 | C3 | C7 | 120.0° | 120.0° |
| C3 | C1 | C2 | 120.1° | 120.0° |
| C1 | C3 | H1 | 120.0° | 120.0° |
| C3 | C7 | C6 | 120.0° | 120.1° |
| C7 | C3 | H1 | 120.0° | 120.0° |
| C3 | C7 | H5 | 120.0° | 120.0° |
| C1 | C2 | F1 | 120.6° | 120.0° |
| C1 | C2 | C5 | 119.7° | 119.9° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | C17 | 118.7° | 120.0° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| N2 | C10 | C12 | 118.2° | 120.0° |
| N2 | C10 | C11 | 122.7° | 120.0° |
| C10 | N2 | H23 | 106.9° | 120.0° |
| F1 | C2 | C5 | 119.7° | 120.0° |
| C2 | C5 | C6 | 119.4° | 120.0° |
| C2 | C5 | H4 | 120.3° | 120.0° |
| C5 | C6 | C17 | 120.5° | 120.0° |
| C6 | C5 | H4 | 120.3° | 120.0° |
| C6 | C17 | H15 | 109.5° | 109.5° |
| C6 | C17 | H16 | 109.5° | 109.4° |
| C6 | C17 | H17 | 109.5° | 109.5° |
| C12 | C10 | C11 | 119.0° | 120.0° |
| C10 | C12 | C13 | 121.6° | 120.0° |
| C10 | C12 | H11 | 119.2° | 120.0° |
| C10 | C11 | C16 | 119.6° | 120.0° |
| C10 | C11 | H10 | 120.2° | 120.0° |
| C12 | C13 | C15 | 120.1° | 120.2° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | H11 | 119.2° | 120.0° |
| C11 | C16 | C14 | 121.2° | 120.0° |
| C16 | C11 | H10 | 120.2° | 120.0° |
| C11 | C16 | H14 | 119.4° | 119.9° |
| C15 | C13 | C14 | 120.0° | 119.8° |
| C13 | C15 | C18 | 105.8° | 109.6° |
| C13 | C15 | H12 | 110.4° | 109.4° |
| C13 | C15 | H13 | 110.4° | 109.5° |
| C13 | C14 | C16 | 118.7° | 120.0° |
| C13 | C14 | N1 | 119.5° | 119.9° |
| C15 | C18 | C19 | 109.3° | 109.9° |
| C18 | C15 | H12 | 110.4° | 109.4° |
| C18 | C15 | H13 | 110.4° | 109.5° |
| C15 | C18 | H18 | 109.5° | 109.4° |
| C15 | C18 | H19 | 109.5° | 109.3° |
| C16 | C14 | N1 | 121.7° | 120.1° |
| C14 | C16 | H14 | 119.4° | 120.1° |
| C14 | N1 | C19 | 111.0° | 120.4° |
| C14 | N1 | C9 | 107.9° | 119.8° |
| C18 | C19 | N1 | 121.3° | 120.8° |
| C18 | C19 | O2 | 116.7° | 119.6° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | H19 | 109.5° | 109.4° |
| N1 | C19 | O2 | 121.8° | 119.6° |
| C19 | N1 | C9 | 115.6° | 119.8° |
| N1 | C9 | C8 | 115.5° | 109.5° |
| N1 | C9 | H8 | 107.9° | 109.5° |
| N1 | C9 | H9 | 107.9° | 109.5° |
| C9 | C8 | C20 | 110.7° | 109.5° |
| C9 | C8 | H6 | 109.2° | 109.4° |
| C9 | C8 | H7 | 109.2° | 109.5° |
| C8 | C9 | H8 | 108.0° | 109.5° |
| C8 | C9 | H9 | 107.9° | 109.4° |
| C20 | C8 | H6 | 109.2° | 109.5° |
| C20 | C8 | H7 | 109.1° | 109.5° |
| C8 | C20 | H20 | 109.5° | 109.4° |
| C8 | C20 | H21 | 109.4° | 109.5° |
| C8 | C20 | H22 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.4° | 109.4° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.3° |
| H20 | C20 | H21 | 109.4° | 109.4° |
| H20 | C20 | H22 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C4 | O1 | 119.6° | 136.7° |
| O3 | S | C4 | N2 | 119.4° | 111.7° |
| O3 | S | C4 | C1 | 99.5° | 70.1° |
| O3 | S | O1 | N2 | 116.0° | 116.7° |
| O3 | S | N2 | C10 | 168.2° | 52.5° |
| O3 | S | C4 | H2 | 139.9° | 49.9° |
| O3 | S | C4 | H3 | 21.2° | 169.9° |
| O3 | S | N2 | H23 | 46.8° | 127.5° |
| S | C4 | C1 | H2 | 120.7° | 120.0° |
| S | C4 | C1 | H3 | 120.6° | 120.0° |
| C4 | S | O1 | N2 | 126.1° | 111.8° |
| S | C4 | C1 | C3 | 35.8° | 90.3° |
| S | C4 | C1 | C2 | 144.2° | 90.0° |
| C4 | S | N2 | C10 | 48.6° | 63.6° |
| S | C4 | H2 | H3 | 117.9° | 120.0° |
| C4 | S | N2 | H23 | 72.9° | 116.4° |
| C1 | C4 | S | O1 | 140.9° | 66.6° |
| C1 | C4 | S | N2 | 19.9° | 178.2° |
| C4 | C1 | C3 | C2 | 180.0° | 179.7° |
| C4 | C1 | C3 | C7 | 178.8° | 179.7° |
| C4 | C1 | C2 | F1 | 0.6° | 0.3° |
| C4 | C1 | C2 | C5 | 179.4° | 179.7° |
| C4 | C1 | C3 | H1 | 1.2° | 0.2° |
| C1 | C4 | H2 | H3 | 117.9° | 120.0° |
| O1 | S | N2 | C10 | 73.7° | 179.7° |
| O1 | S | C4 | H2 | 20.2° | 173.4° |
| O1 | S | C4 | H3 | 98.4° | 53.4° |
| O1 | S | N2 | H23 | 164.8° | 0.3° |
| S | N2 | C10 | H23 | 121.4° | 180.0° |
| S | N2 | C10 | C12 | 125.8° | 104.6° |
| S | N2 | C10 | C11 | 56.3° | 75.2° |
| N2 | S | C4 | H2 | 100.8° | 61.8° |
| N2 | S | C4 | H3 | 140.6° | 58.2° |
| C1 | C3 | C7 | H1 | 180.0° | 179.9° |
| C1 | C3 | C7 | C6 | 1.1° | 0.1° |
| C3 | C1 | C2 | F1 | 179.4° | 180.0° |
| C3 | C1 | C2 | C5 | 0.6° | 0.0° |
| C3 | C1 | C4 | H2 | 156.5° | 29.7° |
| C3 | C1 | C4 | H3 | 84.8° | 149.8° |
| C1 | C3 | C7 | H5 | 179.0° | 180.0° |
| C7 | C3 | C1 | C2 | 1.2° | 0.0° |
| C3 | C7 | C6 | H5 | 180.0° | 179.9° |
| C3 | C7 | C6 | C5 | 0.4° | 0.1° |
| C3 | C7 | C6 | C17 | 179.9° | 180.0° |
| C1 | C2 | F1 | C5 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 0.0° | 0.1° |
| C2 | C1 | C3 | H1 | 178.8° | 179.9° |
| C2 | C1 | C4 | H2 | 23.5° | 150.0° |
| C2 | C1 | C4 | H3 | 95.2° | 29.9° |
| C1 | C2 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 0.1° | 0.0° |
| C7 | C6 | C5 | C17 | 179.7° | 180.0° |
| C6 | C7 | C3 | H1 | 178.9° | 180.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C7 | C6 | C17 | H15 | 89.9° | 89.9° |
| C7 | C6 | C17 | H16 | 150.2° | 30.0° |
| C7 | C6 | C17 | H17 | 30.1° | 150.0° |
| N2 | C10 | C12 | C11 | 178.0° | 179.7° |
| N2 | C10 | C12 | C13 | 179.5° | 179.7° |
| N2 | C10 | C11 | C16 | 179.3° | 179.8° |
| N2 | C10 | C11 | H10 | 0.7° | 0.3° |
| N2 | C10 | C12 | H11 | 0.4° | 0.3° |
| F1 | C2 | C5 | C6 | 180.0° | 180.0° |
| F1 | C2 | C5 | H4 | 0.0° | 0.0° |
| C2 | C5 | C6 | H4 | 180.0° | 180.0° |
| C2 | C5 | C6 | C17 | 179.6° | 180.0° |
| C5 | C6 | C7 | H5 | 179.6° | 180.0° |
| C5 | C6 | C17 | H15 | 89.8° | 90.0° |
| C5 | C6 | C17 | H16 | 30.1° | 150.0° |
| C5 | C6 | C17 | H17 | 150.2° | 30.0° |
| C17 | C6 | C5 | H4 | 0.4° | 0.0° |
| C17 | C6 | C7 | H5 | 0.1° | 0.0° |
| C6 | C17 | H15 | H16 | 120.0° | 120.0° |
| C6 | C17 | H15 | H17 | 120.0° | 120.0° |
| C6 | C17 | H16 | H17 | 120.0° | 120.0° |
| C10 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 1.4° | 0.0° |
| C10 | C12 | C13 | C15 | 178.7° | 180.0° |
| C10 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C10 | C11 | H10 | 178.6° | 180.0° |
| C12 | C10 | N2 | H23 | 4.4° | 75.4° |
| C11 | C10 | C12 | C13 | 1.5° | 0.0° |
| C10 | C11 | C16 | H10 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 0.1° | 0.1° |
| C11 | C10 | C12 | H11 | 178.5° | 180.0° |
| C10 | C11 | C16 | H14 | 179.9° | 179.9° |
| C11 | C10 | N2 | H23 | 177.7° | 104.9° |
| C12 | C13 | C15 | C14 | 178.7° | 180.0° |
| C12 | C13 | C15 | C18 | 133.2° | 146.0° |
| C12 | C13 | C14 | C16 | 1.5° | 0.0° |
| C12 | C13 | C14 | N1 | 178.4° | 180.0° |
| C12 | C13 | C15 | H12 | 13.7° | 93.9° |
| C12 | C13 | C15 | H13 | 107.4° | 25.9° |
| C11 | C16 | C14 | C13 | 1.6° | 0.0° |
| C11 | C16 | C14 | H14 | 180.0° | 179.9° |
| C11 | C16 | C14 | N1 | 178.4° | 180.0° |
| C13 | C15 | C18 | H12 | 119.4° | 120.0° |
| C13 | C15 | C18 | H13 | 119.4° | 120.1° |
| C15 | C13 | C14 | C16 | 179.8° | 180.0° |
| C15 | C13 | C14 | N1 | 2.9° | 0.0° |
| C13 | C15 | C18 | C19 | 56.4° | 48.6° |
| C15 | C13 | C12 | H11 | 1.4° | 0.0° |
| C13 | C15 | H12 | H13 | 121.7° | 119.9° |
| C13 | C15 | C18 | H18 | 63.5° | 168.8° |
| C13 | C15 | C18 | H19 | 176.4° | 71.5° |
| C14 | C13 | C15 | C18 | 45.5° | 33.9° |
| C13 | C14 | C16 | N1 | 176.9° | 180.0° |
| C13 | C14 | N1 | C19 | 36.5° | 18.5° |
| C13 | C14 | N1 | C9 | 164.1° | 161.5° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C14 | C13 | C15 | H12 | 165.0° | 86.1° |
| C14 | C13 | C15 | H13 | 73.9° | 154.0° |
| C13 | C14 | C16 | H14 | 178.4° | 179.9° |
| C15 | C18 | C19 | H18 | 120.0° | 120.2° |
| C15 | C18 | C19 | H19 | 120.0° | 120.1° |
| C15 | C18 | C19 | N1 | 26.6° | 35.2° |
| C15 | C18 | C19 | O2 | 148.2° | 144.8° |
| C18 | C15 | H12 | H13 | 121.7° | 120.0° |
| C15 | C18 | H18 | H19 | 120.1° | 119.7° |
| C16 | C14 | N1 | C19 | 146.6° | 161.5° |
| C16 | C14 | N1 | C9 | 19.1° | 18.6° |
| C14 | C16 | C11 | H10 | 179.9° | 180.0° |
| C14 | N1 | C19 | C18 | 20.5° | 0.8° |
| C14 | N1 | C19 | C9 | 123.3° | 180.0° |
| C14 | N1 | C19 | O2 | 165.0° | 179.1° |
| C14 | N1 | C9 | C8 | 97.2° | 90.0° |
| C14 | N1 | C9 | H8 | 141.9° | 30.0° |
| C14 | N1 | C9 | H9 | 23.7° | 150.0° |
| N1 | C14 | C16 | H14 | 1.6° | 0.1° |
| C18 | C19 | N1 | O2 | 174.5° | 179.9° |
| C18 | C19 | N1 | C9 | 143.8° | 179.2° |
| C19 | C18 | C15 | H12 | 175.9° | 71.4° |
| C19 | C18 | C15 | H13 | 63.0° | 168.7° |
| C19 | C18 | H18 | H19 | 120.1° | 119.8° |
| C19 | N1 | C9 | C8 | 27.7° | 90.0° |
| C19 | N1 | C9 | H8 | 93.2° | 150.0° |
| C19 | N1 | C9 | H9 | 148.6° | 30.0° |
| N1 | C19 | C18 | H18 | 93.3° | 155.3° |
| N1 | C19 | C18 | H19 | 146.6° | 84.9° |
| O2 | C19 | N1 | C9 | 41.7° | 0.9° |
| O2 | C19 | C18 | H18 | 91.9° | 24.6° |
| O2 | C19 | C18 | H19 | 28.2° | 95.2° |
| N1 | C9 | C8 | H8 | 120.9° | 120.1° |
| N1 | C9 | C8 | H9 | 120.9° | 120.0° |
| N1 | C9 | C8 | C20 | 145.5° | 180.0° |
| N1 | C9 | C8 | H6 | 94.3° | 60.0° |
| N1 | C9 | C8 | H7 | 25.4° | 59.9° |
| N1 | C9 | H8 | H9 | 117.2° | 120.0° |
| C9 | C8 | C20 | H6 | 120.2° | 120.0° |
| C9 | C8 | C20 | H7 | 120.2° | 120.0° |
| C9 | C8 | H6 | H7 | 119.5° | 120.0° |
| C8 | C9 | H8 | H9 | 117.3° | 119.9° |
| C9 | C8 | C20 | H20 | 180.0° | 60.0° |
| C9 | C8 | C20 | H21 | 60.0° | 59.9° |
| C9 | C8 | C20 | H22 | 60.0° | 180.0° |
| C20 | C8 | H6 | H7 | 119.4° | 120.0° |
| C20 | C8 | C9 | H8 | 24.6° | 59.9° |
| C20 | C8 | C9 | H9 | 93.6° | 60.0° |
| C8 | C20 | H20 | H21 | 120.0° | 119.9° |
| C8 | C20 | H20 | H22 | 120.0° | 120.0° |
| C8 | C20 | H21 | H22 | 120.0° | 120.0° |
| H1 | C3 | C7 | H5 | 1.1° | 0.1° |
| H6 | C8 | C9 | H8 | 144.8° | 60.1° |
| H6 | C8 | C9 | H9 | 26.6° | 180.0° |
| H6 | C8 | C20 | H20 | 59.8° | 180.0° |
| H6 | C8 | C20 | H21 | 179.8° | 60.0° |
| H6 | C8 | C20 | H22 | 60.2° | 60.0° |
| H7 | C8 | C9 | H8 | 95.5° | 180.0° |
| H7 | C8 | C9 | H9 | 146.3° | 60.0° |
| H7 | C8 | C20 | H20 | 59.8° | 60.0° |
| H7 | C8 | C20 | H21 | 60.2° | 180.0° |
| H7 | C8 | C20 | H22 | 179.8° | 60.0° |
| H10 | C11 | C16 | H14 | 0.1° | 0.1° |
| H12 | C15 | C18 | H18 | 55.9° | 48.8° |
| H12 | C15 | C18 | H19 | 64.1° | 168.5° |
| H13 | C15 | C18 | H18 | 177.1° | 71.1° |
| H13 | C15 | C18 | H19 | 57.0° | 48.6° |
| H15 | C17 | H16 | H17 | 120.0° | 120.1° |
| H20 | C20 | H21 | H22 | 120.0° | 120.0° |
