A8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.41Å | |
| F | C16 | sing | 1.35Å | 1.31Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.65Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.65Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| N1 | C12 | sing | 1.46Å | 1.44Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C12 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C4 | sing | 1.51Å | 1.51Å | |
| C20 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.45Å | 1.41Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.43Å | Aromatic |
| C2 | N | sing | 1.46Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| N | C10 | sing | 1.37Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| C | O1 | sing | 1.34Å | 1.33Å | |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.2° | 120.0° |
| C17 | C18 | C13 | 119.3° | 120.1° |
| C18 | C17 | H6 | 120.4° | 120.0° |
| C17 | C18 | H7 | 120.4° | 120.0° |
| C17 | C16 | F | 119.5° | 120.1° |
| C17 | C16 | C15 | 122.5° | 119.9° |
| C16 | C17 | H6 | 120.4° | 120.0° |
| C18 | C13 | S | 120.4° | 120.0° |
| C18 | C13 | C14 | 119.4° | 120.0° |
| C13 | C18 | H7 | 120.3° | 119.9° |
| O3 | S | C13 | 112.2° | 106.4° |
| O3 | S | N1 | 105.1° | 106.4° |
| O3 | S | O2 | 118.8° | 123.2° |
| F | C16 | C15 | 118.0° | 120.0° |
| C16 | C15 | C14 | 117.2° | 120.0° |
| C16 | C15 | H4 | 121.4° | 120.0° |
| S | C13 | C14 | 120.2° | 119.9° |
| C13 | S | N1 | 103.9° | 107.2° |
| C13 | S | O2 | 108.6° | 106.4° |
| C13 | C14 | C15 | 122.4° | 120.0° |
| C13 | C14 | H5 | 118.8° | 120.0° |
| N1 | S | O2 | 107.0° | 106.4° |
| S | N1 | C12 | 125.9° | 120.0° |
| S | N1 | H8 | 105.2° | 120.0° |
| N1 | C12 | C19 | 110.5° | 109.5° |
| N1 | C12 | C11 | 112.4° | 109.5° |
| N1 | C12 | H3 | 108.3° | 109.5° |
| C12 | N1 | H8 | 105.2° | 120.0° |
| C14 | C15 | H4 | 121.4° | 120.0° |
| C15 | C14 | H5 | 118.8° | 120.0° |
| C12 | C19 | C20 | 108.7° | 109.4° |
| C19 | C12 | C11 | 111.7° | 109.3° |
| C19 | C12 | H3 | 106.8° | 109.5° |
| C12 | C19 | H9 | 109.7° | 109.5° |
| C12 | C19 | H10 | 109.7° | 109.5° |
| C19 | C20 | C3 | 109.8° | 108.6° |
| C20 | C19 | H9 | 109.7° | 109.4° |
| C20 | C19 | H10 | 109.7° | 109.5° |
| C19 | C20 | H11 | 109.4° | 109.6° |
| C19 | C20 | H12 | 109.4° | 109.6° |
| C12 | C11 | C4 | 106.8° | 108.6° |
| C12 | C11 | H1 | 110.1° | 109.6° |
| C12 | C11 | H2 | 110.2° | 109.7° |
| C11 | C12 | H3 | 106.8° | 109.5° |
| C11 | C4 | C3 | 124.0° | 124.5° |
| C11 | C4 | C5 | 128.1° | 128.5° |
| C4 | C11 | H1 | 110.1° | 109.7° |
| C4 | C11 | H2 | 110.1° | 109.6° |
| C20 | C3 | C4 | 124.4° | 123.7° |
| C20 | C3 | N | 124.5° | 126.5° |
| C3 | C20 | H11 | 109.4° | 109.6° |
| C3 | C20 | H12 | 109.4° | 109.6° |
| C3 | C4 | C5 | 107.9° | 107.1° |
| C4 | C3 | N | 111.1° | 109.9° |
| C4 | C5 | C6 | 132.6° | 132.7° |
| C4 | C5 | C10 | 106.8° | 106.0° |
| C3 | N | C2 | 114.2° | 125.2° |
| C3 | N | C10 | 104.5° | 109.8° |
| N | C2 | C1 | 117.9° | 109.5° |
| C2 | N | C10 | 118.1° | 125.1° |
| N | C2 | H17 | 107.3° | 109.5° |
| N | C2 | H18 | 107.3° | 109.4° |
| C2 | C1 | C | 105.1° | 109.5° |
| C1 | C2 | H17 | 107.3° | 109.5° |
| C1 | C2 | H18 | 107.3° | 109.5° |
| C2 | C1 | H19 | 110.5° | 109.5° |
| C2 | C1 | H20 | 110.6° | 109.5° |
| C6 | C5 | C10 | 120.5° | 121.3° |
| C5 | C6 | C7 | 118.9° | 116.9° |
| C5 | C6 | H16 | 120.6° | 121.5° |
| C5 | C10 | N | 109.7° | 107.3° |
| C5 | C10 | C9 | 120.0° | 120.6° |
| N | C10 | C9 | 130.3° | 132.1° |
| C6 | C7 | C8 | 120.5° | 122.1° |
| C6 | C7 | H15 | 119.8° | 118.9° |
| C7 | C6 | H16 | 120.5° | 121.6° |
| C1 | C | O | 127.6° | 119.9° |
| C1 | C | O1 | 117.4° | 120.0° |
| C | C1 | H19 | 110.5° | 109.5° |
| C | C1 | H20 | 110.6° | 109.5° |
| C10 | C9 | C8 | 117.9° | 116.9° |
| C10 | C9 | H13 | 121.0° | 121.6° |
| O | C | O1 | 115.0° | 120.0° |
| C | O1 | H21 | 109.5° | 117.0° |
| C7 | C8 | C9 | 122.2° | 122.3° |
| C7 | C8 | H14 | 118.9° | 118.8° |
| C8 | C7 | H15 | 119.8° | 119.0° |
| C8 | C9 | H13 | 121.1° | 121.5° |
| C9 | C8 | H14 | 118.9° | 118.9° |
| H1 | C11 | H2 | 109.5° | 109.7° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.8° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C17 | C18 | C13 | H7 | 180.0° | 179.9° |
| C18 | C17 | C16 | F | 178.7° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C17 | C18 | C13 | S | 176.5° | 180.0° |
| C17 | C18 | C13 | C14 | 1.2° | 0.3° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C17 | C16 | F | C15 | 178.3° | 179.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | H4 | 179.8° | 179.7° |
| C16 | C17 | C18 | H7 | 179.6° | 179.9° |
| C18 | C13 | S | O3 | 23.6° | 23.5° |
| C18 | C13 | S | C14 | 177.7° | 179.7° |
| C18 | C13 | S | N1 | 89.4° | 90.0° |
| C18 | C13 | S | O2 | 157.0° | 156.4° |
| C18 | C13 | C14 | C15 | 1.5° | 0.4° |
| C18 | C13 | C14 | H5 | 178.5° | 179.7° |
| C13 | C18 | C17 | H6 | 179.6° | 180.0° |
| O3 | S | C13 | N1 | 113.0° | 113.5° |
| O3 | S | C13 | O2 | 133.4° | 132.9° |
| O3 | S | C13 | C14 | 158.6° | 156.2° |
| O3 | S | N1 | O2 | 127.2° | 133.0° |
| O3 | S | N1 | C12 | 170.3° | 178.5° |
| O3 | S | N1 | H8 | 48.1° | 1.5° |
| F | C16 | C15 | C14 | 178.5° | 180.0° |
| F | C16 | C15 | H4 | 1.5° | 0.0° |
| F | C16 | C17 | H6 | 1.4° | 0.1° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | H5 | 179.3° | 180.0° |
| C15 | C16 | C17 | H6 | 179.6° | 179.7° |
| C13 | S | N1 | O2 | 114.7° | 113.5° |
| C13 | S | N1 | C12 | 71.6° | 65.0° |
| S | C13 | C14 | C15 | 176.3° | 179.9° |
| S | C13 | C14 | H5 | 3.7° | 0.0° |
| S | C13 | C18 | H7 | 3.5° | 0.0° |
| C13 | S | N1 | H8 | 166.2° | 115.0° |
| C14 | C13 | S | N1 | 88.3° | 90.3° |
| C14 | C13 | S | O2 | 25.3° | 23.3° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | H4 | 179.3° | 179.9° |
| C14 | C13 | C18 | H7 | 178.8° | 179.7° |
| S | N1 | C12 | H8 | 122.2° | 180.0° |
| S | N1 | C12 | C19 | 105.4° | 95.1° |
| S | N1 | C12 | C11 | 129.0° | 145.0° |
| S | N1 | C12 | H3 | 11.3° | 24.9° |
| O2 | S | N1 | C12 | 43.1° | 48.5° |
| O2 | S | N1 | H8 | 79.1° | 131.5° |
| N1 | C12 | C19 | C11 | 126.0° | 120.0° |
| N1 | C12 | C19 | H3 | 117.6° | 120.1° |
| N1 | C12 | C19 | C20 | 165.2° | 170.0° |
| N1 | C12 | C11 | H3 | 118.6° | 120.1° |
| N1 | C12 | C11 | C4 | 177.4° | 169.6° |
| N1 | C12 | C11 | H1 | 63.1° | 70.6° |
| N1 | C12 | C11 | H2 | 57.8° | 49.9° |
| N1 | C12 | C19 | H9 | 74.9° | 70.1° |
| N1 | C12 | C19 | H10 | 45.3° | 50.0° |
| C12 | C19 | C20 | H9 | 119.9° | 120.0° |
| C12 | C19 | C20 | H10 | 119.9° | 120.0° |
| C19 | C12 | C11 | H3 | 116.5° | 119.9° |
| C19 | C12 | C11 | C4 | 52.5° | 49.6° |
| C12 | C19 | C20 | C3 | 46.3° | 50.3° |
| C19 | C12 | C11 | H1 | 172.1° | 169.4° |
| C19 | C12 | C11 | H2 | 67.1° | 70.1° |
| C19 | C12 | N1 | H8 | 132.4° | 84.9° |
| C12 | C19 | H9 | H10 | 120.4° | 120.1° |
| C12 | C19 | C20 | H11 | 166.3° | 169.9° |
| C12 | C19 | C20 | H12 | 73.8° | 69.5° |
| C20 | C19 | C12 | C11 | 68.8° | 70.0° |
| C19 | C20 | C3 | H11 | 120.1° | 119.7° |
| C19 | C20 | C3 | H12 | 120.1° | 119.7° |
| C19 | C20 | C3 | C4 | 16.4° | 16.9° |
| C19 | C20 | C3 | N | 165.6° | 163.1° |
| C20 | C19 | C12 | H3 | 47.6° | 49.9° |
| C20 | C19 | H9 | H10 | 120.4° | 120.0° |
| C19 | C20 | H11 | H12 | 119.8° | 120.5° |
| C12 | C11 | C4 | H1 | 119.6° | 119.7° |
| C12 | C11 | C4 | H2 | 119.6° | 119.8° |
| C12 | C11 | C4 | C3 | 20.6° | 16.4° |
| C12 | C11 | C4 | C5 | 158.9° | 163.6° |
| C12 | C11 | H1 | H2 | 121.3° | 120.5° |
| C11 | C12 | N1 | H8 | 6.8° | 35.0° |
| C11 | C12 | C19 | H9 | 51.0° | 49.9° |
| C11 | C12 | C19 | H10 | 171.3° | 170.0° |
| C11 | C4 | C3 | C20 | 3.3° | 0.1° |
| C11 | C4 | C3 | C5 | 179.6° | 180.0° |
| C11 | C4 | C3 | N | 178.4° | 179.9° |
| C11 | C4 | C5 | C6 | 2.0° | 0.1° |
| C11 | C4 | C5 | C10 | 179.9° | 179.9° |
| C4 | C11 | H1 | H2 | 121.2° | 120.4° |
| C4 | C11 | C12 | H3 | 64.0° | 70.3° |
| C20 | C3 | C4 | N | 178.3° | 180.0° |
| C20 | C3 | C4 | C5 | 176.3° | 180.0° |
| C20 | C3 | N | C2 | 53.7° | 0.0° |
| C20 | C3 | N | C10 | 175.7° | 179.9° |
| C3 | C20 | C19 | H9 | 73.6° | 69.7° |
| C3 | C20 | C19 | H10 | 166.2° | 170.3° |
| C3 | C20 | H11 | H12 | 119.9° | 120.5° |
| C4 | C3 | N | C2 | 128.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.6° | 179.9° |
| C3 | C4 | C5 | C10 | 0.5° | 0.0° |
| C4 | C3 | N | C10 | 2.6° | 0.1° |
| C3 | C4 | C11 | H1 | 140.2° | 136.1° |
| C3 | C4 | C11 | H2 | 99.0° | 103.4° |
| C4 | C3 | C20 | H11 | 136.4° | 136.6° |
| C4 | C3 | C20 | H12 | 103.7° | 102.8° |
| C5 | C4 | C3 | N | 2.0° | 0.1° |
| C4 | C5 | C6 | C10 | 177.9° | 180.0° |
| C4 | C5 | C10 | N | 1.1° | 0.0° |
| C4 | C5 | C6 | C7 | 177.0° | 179.9° |
| C4 | C5 | C10 | C9 | 177.8° | 180.0° |
| C5 | C4 | C11 | H1 | 39.4° | 43.8° |
| C5 | C4 | C11 | H2 | 81.5° | 76.6° |
| C4 | C5 | C6 | H16 | 3.0° | 0.0° |
| C3 | N | C2 | C10 | 123.5° | 180.0° |
| C3 | N | C2 | C1 | 137.9° | 90.0° |
| C3 | N | C10 | C5 | 2.2° | 0.1° |
| C3 | N | C10 | C9 | 176.6° | 179.9° |
| N | C3 | C20 | H11 | 45.5° | 43.4° |
| N | C3 | C20 | H12 | 74.4° | 77.2° |
| C3 | N | C2 | H17 | 100.9° | 150.0° |
| C3 | N | C2 | H18 | 16.7° | 30.0° |
| N | C2 | C1 | H17 | 121.2° | 120.0° |
| N | C2 | C1 | H18 | 121.2° | 119.9° |
| C2 | N | C10 | C5 | 126.0° | 180.0° |
| N | C2 | C1 | C | 101.6° | 180.0° |
| C2 | N | C10 | C9 | 55.3° | 0.0° |
| N | C2 | H17 | H18 | 116.2° | 120.0° |
| N | C2 | C1 | H19 | 139.2° | 60.0° |
| N | C2 | C1 | H20 | 17.7° | 60.0° |
| C1 | C2 | N | C10 | 98.6° | 90.0° |
| C2 | C1 | C | H19 | 119.3° | 120.0° |
| C2 | C1 | C | H20 | 119.3° | 120.0° |
| C2 | C1 | C | O | 67.7° | 0.0° |
| C2 | C1 | C | O1 | 110.6° | 180.0° |
| C1 | C2 | H17 | H18 | 116.2° | 120.0° |
| C2 | C1 | H19 | H20 | 122.0° | 120.0° |
| C6 | C5 | C10 | N | 179.5° | 180.0° |
| C5 | C6 | C7 | H16 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 0.6° | 0.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.2° |
| C5 | C6 | C7 | H15 | 179.6° | 180.0° |
| C5 | C10 | N | C9 | 178.7° | 180.0° |
| C10 | C5 | C6 | C7 | 0.9° | 0.1° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C5 | C10 | C9 | H13 | 179.8° | 180.0° |
| C10 | C5 | C6 | H16 | 179.1° | 180.0° |
| N | C10 | C9 | C8 | 178.4° | 180.0° |
| N | C10 | C9 | H13 | 1.6° | 0.0° |
| C10 | N | C2 | H17 | 22.5° | 30.0° |
| C10 | N | C2 | H18 | 140.2° | 150.0° |
| C6 | C7 | C8 | H15 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | H14 | 179.6° | 179.9° |
| C1 | C | O | O1 | 178.4° | 180.0° |
| C | C1 | C2 | H17 | 19.6° | 60.0° |
| C | C1 | C2 | H18 | 137.3° | 60.0° |
| C | C1 | H19 | H20 | 122.0° | 120.0° |
| C1 | C | O1 | H21 | 178.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | H14 | 179.3° | 180.0° |
| O | C | C1 | H19 | 51.5° | 120.0° |
| O | C | C1 | H20 | 173.0° | 120.0° |
| O | C | O1 | H21 | 0.0° | 0.1° |
| O1 | C | C1 | H19 | 130.1° | 60.0° |
| O1 | C | C1 | H20 | 8.7° | 59.9° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 179.3° | 180.0° |
| C8 | C7 | C6 | H16 | 179.6° | 179.9° |
| C9 | C8 | C7 | H15 | 179.6° | 180.0° |
| H1 | C11 | C12 | H3 | 55.6° | 49.5° |
| H2 | C11 | C12 | H3 | 176.4° | 169.9° |
| H3 | C12 | N1 | H8 | 110.9° | 155.1° |
| H3 | C12 | C19 | H9 | 167.5° | 169.8° |
| H3 | C12 | C19 | H10 | 72.3° | 70.1° |
| H4 | C15 | C14 | H5 | 0.7° | 0.0° |
| H6 | C17 | C18 | H7 | 0.4° | 0.0° |
| H9 | C19 | C20 | H11 | 46.5° | 50.0° |
| H9 | C19 | C20 | H12 | 166.4° | 170.6° |
| H10 | C19 | C20 | H11 | 73.8° | 70.1° |
| H10 | C19 | C20 | H12 | 46.1° | 50.5° |
| H13 | C9 | C8 | H14 | 0.7° | 0.0° |
| H14 | C8 | C7 | H15 | 0.4° | 0.1° |
| H15 | C7 | C6 | H16 | 0.4° | 0.1° |
| H17 | C2 | C1 | H19 | 99.7° | 180.0° |
| H17 | C2 | C1 | H20 | 138.9° | 60.0° |
| H18 | C2 | C1 | H19 | 18.0° | 60.0° |
| H18 | C2 | C1 | H20 | 103.4° | 180.0° |
