A1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.50Å | |
| C4 | S | sing | 1.81Å | 1.85Å | |
| C4 | C1 | sing | 1.51Å | 1.60Å | |
| C3 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.49Å | |
| S | N2 | sing | 1.66Å | 1.69Å | |
| C1 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.48Å | |
| N2 | C10 | sing | 1.40Å | 1.49Å | |
| C5 | CL | sing | 1.74Å | 1.78Å | |
| C10 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.49Å | |
| C16 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.48Å | |
| C18 | C19 | sing | 1.50Å | 1.52Å | |
| C19 | N1 | sing | 1.35Å | 1.48Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C9 | sing | 1.46Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.58Å | |
| C8 | C20 | sing | 1.53Å | 1.57Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| 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 | 104.7° | 110.5° |
| O3 | S | O1 | 109.3° | 121.0° |
| O3 | S | N2 | 107.1° | 104.3° |
| S | C4 | C1 | 112.4° | 109.5° |
| C4 | S | O1 | 108.3° | 110.6° |
| C4 | S | N2 | 117.7° | 104.5° |
| S | C4 | H3 | 108.7° | 109.5° |
| S | C4 | H4 | 108.7° | 109.5° |
| C4 | C1 | C3 | 121.6° | 119.9° |
| C4 | C1 | C2 | 115.9° | 120.0° |
| C1 | C4 | H3 | 108.7° | 109.5° |
| C1 | C4 | H4 | 108.8° | 109.4° |
| C1 | C3 | C7 | 115.5° | 120.0° |
| C3 | C1 | C2 | 122.4° | 120.1° |
| C1 | C3 | H2 | 122.3° | 120.0° |
| C3 | C7 | C6 | 121.6° | 120.0° |
| C7 | C3 | H2 | 122.2° | 120.0° |
| C3 | C7 | H5 | 119.2° | 120.0° |
| O1 | S | N2 | 109.5° | 104.3° |
| S | N2 | C10 | 119.7° | 120.0° |
| S | N2 | H23 | 106.9° | 120.0° |
| C1 | C2 | C5 | 119.3° | 120.0° |
| C1 | C2 | H1 | 120.4° | 120.1° |
| C7 | C6 | C5 | 123.9° | 120.0° |
| C7 | C6 | C17 | 116.6° | 120.0° |
| C6 | C7 | H5 | 119.2° | 120.0° |
| C2 | C5 | C6 | 117.3° | 120.0° |
| C2 | C5 | CL | 119.9° | 120.0° |
| C5 | C2 | H1 | 120.3° | 120.0° |
| C5 | C6 | C17 | 119.5° | 120.0° |
| C6 | C5 | CL | 122.8° | 120.0° |
| C6 | C17 | H15 | 109.5° | 109.5° |
| C6 | C17 | H16 | 109.5° | 109.4° |
| C6 | C17 | H17 | 109.5° | 109.5° |
| N2 | C10 | C12 | 116.3° | 120.0° |
| N2 | C10 | C11 | 124.3° | 120.0° |
| C10 | N2 | H23 | 106.9° | 120.0° |
| C12 | C10 | C11 | 119.4° | 120.0° |
| C10 | C12 | C13 | 121.0° | 120.0° |
| C10 | C12 | H11 | 119.5° | 120.0° |
| C10 | C11 | C16 | 119.8° | 120.0° |
| C10 | C11 | H10 | 120.1° | 120.0° |
| C12 | C13 | C15 | 120.2° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H11 | 119.5° | 120.0° |
| C11 | C16 | C14 | 120.2° | 119.9° |
| C16 | C11 | H10 | 120.1° | 120.0° |
| C11 | C16 | H14 | 119.9° | 120.0° |
| C15 | C13 | C14 | 119.8° | 119.9° |
| C13 | C15 | C18 | 107.3° | 109.5° |
| C13 | C15 | H12 | 110.0° | 109.5° |
| C13 | C15 | H13 | 110.0° | 109.5° |
| C13 | C14 | C16 | 119.6° | 120.0° |
| C13 | C14 | N1 | 119.7° | 119.9° |
| C15 | C18 | C19 | 111.1° | 109.9° |
| C18 | C15 | H12 | 110.0° | 109.4° |
| C18 | C15 | H13 | 110.0° | 109.5° |
| C15 | C18 | H18 | 109.1° | 109.4° |
| C15 | C18 | H19 | 109.1° | 109.3° |
| C16 | C14 | N1 | 120.7° | 120.1° |
| C14 | C16 | H14 | 119.9° | 120.1° |
| C14 | N1 | C19 | 111.6° | 120.4° |
| C14 | N1 | C9 | 106.8° | 119.8° |
| C18 | C19 | N1 | 121.0° | 120.8° |
| C18 | C19 | O2 | 119.1° | 119.6° |
| C19 | C18 | H18 | 109.1° | 109.4° |
| C19 | C18 | H19 | 109.1° | 109.4° |
| N1 | C19 | O2 | 119.7° | 119.6° |
| C19 | N1 | C9 | 116.7° | 119.8° |
| N1 | C9 | C8 | 117.9° | 109.5° |
| N1 | C9 | H8 | 107.3° | 109.5° |
| N1 | C9 | H9 | 107.3° | 109.5° |
| C9 | C8 | C20 | 108.9° | 109.5° |
| C9 | C8 | H6 | 109.6° | 109.5° |
| C9 | C8 | H7 | 109.6° | 109.5° |
| C8 | C9 | H8 | 107.3° | 109.5° |
| C8 | C9 | H9 | 107.3° | 109.5° |
| C20 | C8 | H6 | 109.6° | 109.4° |
| C20 | C8 | H7 | 109.6° | 109.4° |
| C8 | C20 | H20 | 109.5° | 109.5° |
| C8 | C20 | H21 | 109.5° | 109.4° |
| C8 | C20 | H22 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.4° | 109.4° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H22 | 109.4° | 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 | 116.6° | 136.8° |
| O3 | S | C4 | N2 | 118.7° | 111.6° |
| O3 | S | C4 | C1 | 107.2° | 71.1° |
| O3 | S | O1 | N2 | 117.0° | 116.7° |
| O3 | S | N2 | C10 | 172.8° | 52.5° |
| O3 | S | C4 | H3 | 132.4° | 49.0° |
| O3 | S | C4 | H4 | 13.2° | 169.0° |
| O3 | S | N2 | H23 | 51.4° | 127.6° |
| S | C4 | C1 | H3 | 120.4° | 120.1° |
| S | C4 | C1 | H4 | 120.4° | 120.0° |
| S | C4 | C1 | C3 | 39.0° | 90.3° |
| C4 | S | O1 | N2 | 129.4° | 111.8° |
| S | C4 | C1 | C2 | 143.6° | 90.0° |
| C4 | S | N2 | C10 | 55.3° | 63.6° |
| S | C4 | H3 | H4 | 118.7° | 120.0° |
| C4 | S | N2 | H23 | 66.1° | 116.4° |
| C4 | C1 | C3 | C2 | 177.2° | 179.7° |
| C4 | C1 | C3 | C7 | 178.9° | 179.7° |
| C1 | C4 | S | O1 | 136.2° | 65.7° |
| C1 | C4 | S | N2 | 11.5° | 177.3° |
| C4 | C1 | C2 | C5 | 179.5° | 179.8° |
| C4 | C1 | C2 | H1 | 0.5° | 0.3° |
| C4 | C1 | C3 | H2 | 1.1° | 0.3° |
| C1 | C4 | H3 | H4 | 118.7° | 119.9° |
| C1 | C3 | C7 | H2 | 180.0° | 180.0° |
| C1 | C3 | C7 | C6 | 0.2° | 0.0° |
| C3 | C1 | C2 | C5 | 2.1° | 0.1° |
| C3 | C1 | C2 | H1 | 177.9° | 179.9° |
| C3 | C1 | C4 | H3 | 159.4° | 29.8° |
| C3 | C1 | C4 | H4 | 81.4° | 149.7° |
| C1 | C3 | C7 | H5 | 179.8° | 180.0° |
| C7 | C3 | C1 | C2 | 1.7° | 0.0° |
| C3 | C7 | C6 | H5 | 180.0° | 180.0° |
| C3 | C7 | C6 | C5 | 1.9° | 0.0° |
| C3 | C7 | C6 | C17 | 178.5° | 180.0° |
| O1 | S | N2 | C10 | 68.8° | 179.7° |
| O1 | S | C4 | H3 | 15.8° | 174.3° |
| O1 | S | C4 | H4 | 103.4° | 54.2° |
| O1 | S | N2 | H23 | 169.8° | 0.3° |
| S | N2 | C10 | H23 | 121.4° | 179.9° |
| S | N2 | C10 | C12 | 132.0° | 104.6° |
| S | N2 | C10 | C11 | 49.3° | 75.2° |
| N2 | S | C4 | H3 | 108.9° | 62.6° |
| N2 | S | C4 | H4 | 131.9° | 57.4° |
| C1 | C2 | C5 | H1 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 0.5° | 0.1° |
| C1 | C2 | C5 | CL | 179.1° | 180.0° |
| C2 | C1 | C3 | H2 | 178.3° | 180.0° |
| C2 | C1 | C4 | H3 | 23.2° | 150.0° |
| C2 | C1 | C4 | H4 | 96.0° | 30.0° |
| C7 | C6 | C5 | C2 | 1.4° | 0.1° |
| C7 | C6 | C5 | C17 | 179.6° | 180.0° |
| C7 | C6 | C5 | CL | 179.0° | 180.0° |
| C6 | C7 | C3 | H2 | 179.8° | 179.9° |
| C7 | C6 | C17 | H15 | 90.2° | 90.0° |
| C7 | C6 | C17 | H16 | 149.8° | 30.0° |
| C7 | C6 | C17 | H17 | 29.8° | 150.0° |
| C2 | C5 | C6 | CL | 179.6° | 179.9° |
| C2 | C5 | C6 | C17 | 179.0° | 180.0° |
| C6 | C5 | C2 | H1 | 179.5° | 180.0° |
| C5 | C6 | C7 | H5 | 178.2° | 180.0° |
| C5 | C6 | C17 | H15 | 90.2° | 90.0° |
| C5 | C6 | C17 | H16 | 29.8° | 150.0° |
| C5 | C6 | C17 | H17 | 149.8° | 30.0° |
| C17 | C6 | C5 | CL | 0.6° | 0.0° |
| C17 | C6 | C7 | H5 | 1.4° | 0.0° |
| C6 | C17 | H15 | H16 | 120.0° | 119.9° |
| C6 | C17 | H15 | H17 | 120.0° | 120.0° |
| C6 | C17 | H16 | H17 | 120.0° | 120.0° |
| N2 | C10 | C12 | C11 | 178.7° | 179.7° |
| N2 | C10 | C12 | C13 | 179.4° | 179.7° |
| N2 | C10 | C11 | C16 | 179.8° | 179.7° |
| N2 | C10 | C11 | H10 | 0.2° | 0.3° |
| N2 | C10 | C12 | H11 | 0.6° | 0.2° |
| CL | C5 | C2 | H1 | 0.9° | 0.1° |
| C10 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 1.2° | 0.0° |
| C10 | C12 | C13 | C15 | 178.3° | 180.0° |
| C10 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C10 | C11 | H10 | 178.8° | 180.0° |
| C12 | C10 | N2 | H23 | 10.6° | 75.4° |
| C11 | C10 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C16 | H10 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 0.0° | 0.0° |
| C11 | C10 | C12 | H11 | 179.4° | 180.0° |
| C10 | C11 | C16 | H14 | 180.0° | 180.0° |
| C11 | C10 | N2 | H23 | 170.8° | 104.9° |
| C12 | C13 | C15 | C14 | 177.2° | 180.0° |
| C12 | C13 | C15 | C18 | 135.0° | 146.1° |
| C12 | C13 | C14 | C16 | 2.2° | 0.0° |
| C12 | C13 | C14 | N1 | 178.8° | 180.0° |
| C12 | C13 | C15 | H12 | 15.3° | 94.0° |
| C12 | C13 | C15 | H13 | 105.3° | 26.0° |
| C11 | C16 | C14 | C13 | 1.7° | 0.0° |
| C11 | C16 | C14 | H14 | 180.0° | 180.0° |
| C11 | C16 | C14 | N1 | 178.3° | 180.0° |
| C13 | C15 | C18 | H12 | 119.7° | 120.0° |
| C13 | C15 | C18 | H13 | 119.7° | 120.0° |
| C15 | C13 | C14 | C16 | 179.4° | 179.9° |
| C15 | C13 | C14 | N1 | 3.9° | 0.0° |
| C13 | C15 | C18 | C19 | 54.6° | 48.6° |
| C15 | C13 | C12 | H11 | 1.7° | 0.0° |
| C13 | C15 | H12 | H13 | 121.0° | 120.0° |
| C13 | C15 | C18 | H18 | 65.7° | 168.8° |
| C13 | C15 | C18 | H19 | 174.8° | 71.5° |
| C14 | C13 | C15 | C18 | 42.3° | 34.0° |
| C13 | C14 | C16 | N1 | 176.6° | 179.9° |
| C13 | C14 | N1 | C19 | 34.4° | 18.5° |
| C13 | C14 | N1 | C9 | 163.1° | 161.4° |
| C14 | C13 | C12 | H11 | 178.9° | 180.0° |
| C14 | C13 | C15 | H12 | 161.9° | 86.0° |
| C14 | C13 | C15 | H13 | 77.4° | 154.0° |
| C13 | C14 | C16 | H14 | 178.3° | 180.0° |
| C15 | C18 | C19 | H18 | 120.3° | 120.1° |
| C15 | C18 | C19 | H19 | 120.3° | 120.1° |
| C15 | C18 | C19 | N1 | 26.9° | 35.2° |
| C15 | C18 | C19 | O2 | 148.7° | 144.8° |
| C18 | C15 | H12 | H13 | 121.0° | 120.0° |
| C15 | C18 | H18 | H19 | 119.3° | 119.7° |
| C16 | C14 | N1 | C19 | 148.9° | 161.5° |
| C16 | C14 | N1 | C9 | 20.3° | 18.5° |
| C14 | C16 | C11 | H10 | 180.0° | 180.0° |
| C14 | N1 | C19 | C18 | 18.4° | 0.8° |
| C14 | N1 | C19 | C9 | 123.2° | 180.0° |
| C14 | N1 | C19 | O2 | 166.0° | 179.2° |
| C14 | N1 | C9 | C8 | 106.1° | 90.0° |
| C14 | N1 | C9 | H8 | 132.7° | 30.0° |
| C14 | N1 | C9 | H9 | 15.1° | 149.9° |
| N1 | C14 | C16 | H14 | 1.7° | 0.0° |
| C18 | C19 | N1 | O2 | 175.6° | 180.0° |
| C18 | C19 | N1 | C9 | 141.6° | 179.2° |
| C19 | C18 | C15 | H12 | 174.2° | 71.4° |
| C19 | C18 | C15 | H13 | 65.1° | 168.7° |
| C19 | C18 | H18 | H19 | 119.2° | 119.8° |
| C19 | N1 | C9 | C8 | 19.6° | 90.0° |
| C19 | N1 | C9 | H8 | 101.6° | 150.0° |
| C19 | N1 | C9 | H9 | 140.8° | 30.1° |
| N1 | C19 | C18 | H18 | 93.3° | 155.4° |
| N1 | C19 | C18 | H19 | 147.2° | 84.8° |
| O2 | C19 | N1 | C9 | 42.8° | 0.7° |
| O2 | C19 | C18 | H18 | 91.0° | 24.7° |
| O2 | C19 | C18 | H19 | 28.4° | 95.1° |
| N1 | C9 | C8 | H8 | 121.2° | 120.0° |
| N1 | C9 | C8 | H9 | 121.2° | 120.0° |
| N1 | C9 | C8 | C20 | 154.6° | 180.0° |
| N1 | C9 | C8 | H6 | 85.6° | 60.0° |
| N1 | C9 | C8 | H7 | 34.6° | 60.0° |
| N1 | C9 | H8 | H9 | 116.2° | 120.0° |
| C9 | C8 | C20 | H6 | 119.9° | 120.0° |
| C9 | C8 | C20 | H7 | 119.9° | 120.0° |
| C9 | C8 | H6 | H7 | 120.3° | 120.0° |
| C8 | C9 | H8 | H9 | 116.2° | 120.0° |
| C9 | C8 | C20 | H20 | 180.0° | 60.0° |
| C9 | C8 | C20 | H21 | 60.0° | 60.0° |
| C9 | C8 | C20 | H22 | 60.0° | 180.0° |
| C20 | C8 | H6 | H7 | 120.3° | 120.0° |
| C20 | C8 | C9 | H8 | 33.4° | 60.0° |
| C20 | C8 | C9 | H9 | 84.2° | 60.0° |
| C8 | C20 | H20 | H21 | 120.0° | 120.0° |
| C8 | C20 | H20 | H22 | 120.0° | 120.0° |
| C8 | C20 | H21 | H22 | 120.0° | 119.9° |
| H2 | C3 | C7 | H5 | 0.2° | 0.1° |
| H6 | C8 | C9 | H8 | 153.3° | 60.0° |
| H6 | C8 | C9 | H9 | 35.6° | 179.9° |
| H6 | C8 | C20 | H20 | 60.1° | 180.0° |
| H6 | C8 | C20 | H21 | 179.9° | 60.0° |
| H6 | C8 | C20 | H22 | 59.9° | 60.0° |
| H7 | C8 | C9 | H8 | 86.6° | 180.0° |
| H7 | C8 | C9 | H9 | 155.8° | 60.0° |
| H7 | C8 | C20 | H20 | 60.1° | 60.0° |
| H7 | C8 | C20 | H21 | 60.0° | 180.0° |
| H7 | C8 | C20 | H22 | 179.9° | 60.0° |
| H10 | C11 | C16 | H14 | 0.0° | 0.0° |
| H12 | C15 | C18 | H18 | 54.0° | 48.8° |
| H12 | C15 | C18 | H19 | 65.5° | 168.5° |
| H13 | C15 | C18 | H18 | 174.6° | 71.2° |
| H13 | C15 | C18 | H19 | 55.1° | 48.6° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
| H20 | C20 | H21 | H22 | 120.0° | 120.0° |
