A7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.51Å | |
| C4 | S | sing | 1.81Å | 1.83Å | |
| C4 | C1 | sing | 1.51Å | 1.57Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.51Å | |
| S | N2 | sing | 1.66Å | 1.68Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.48Å | |
| C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.47Å | |
| C5 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | 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 | 1.49Å | |
| C16 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.50Å | 1.51Å | |
| C14 | N1 | sing | 1.40Å | 1.48Å | |
| C19 | N1 | sing | 1.35Å | 1.49Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.59Å | |
| 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 | 107.8° | 110.5° |
| O3 | S | O1 | 107.7° | 121.1° |
| O3 | S | N2 | 106.5° | 104.3° |
| S | C4 | C1 | 117.0° | 109.5° |
| C4 | S | O1 | 107.1° | 110.5° |
| C4 | S | N2 | 119.1° | 104.5° |
| S | C4 | H3 | 107.5° | 109.5° |
| S | C4 | H4 | 107.6° | 109.4° |
| C4 | C1 | C3 | 119.7° | 120.0° |
| C4 | C1 | C2 | 120.2° | 120.0° |
| C1 | C4 | H3 | 107.6° | 109.5° |
| C1 | C4 | H4 | 107.5° | 109.5° |
| C1 | C3 | C7 | 118.9° | 120.0° |
| C3 | C1 | C2 | 120.1° | 120.0° |
| C1 | C3 | H2 | 120.6° | 120.0° |
| C3 | C7 | C6 | 119.8° | 120.1° |
| C7 | C3 | H2 | 120.6° | 120.0° |
| C3 | C7 | H5 | 120.1° | 120.0° |
| O1 | S | N2 | 108.1° | 104.3° |
| S | N2 | C10 | 124.3° | 120.0° |
| S | N2 | H23 | 105.6° | 120.0° |
| C1 | C2 | C5 | 120.1° | 119.9° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C7 | C6 | C5 | 122.2° | 119.9° |
| C7 | C6 | C17 | 119.9° | 120.0° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| N2 | C10 | C12 | 118.4° | 120.0° |
| N2 | C10 | C11 | 122.0° | 120.0° |
| C10 | N2 | H23 | 105.7° | 120.0° |
| C2 | C5 | C6 | 118.9° | 120.0° |
| C2 | C5 | F1 | 122.8° | 120.0° |
| C5 | C2 | H1 | 120.0° | 120.1° |
| C5 | C6 | C17 | 117.9° | 120.1° |
| C6 | C5 | F1 | 118.4° | 120.0° |
| C6 | C17 | H15 | 109.5° | 109.4° |
| C6 | C17 | H16 | 109.4° | 109.5° |
| C6 | C17 | H17 | 109.5° | 109.5° |
| C12 | C10 | C11 | 119.5° | 120.0° |
| C10 | C12 | C13 | 120.8° | 120.0° |
| C10 | C12 | H11 | 119.6° | 120.0° |
| C10 | C11 | C16 | 119.5° | 120.0° |
| C10 | C11 | H10 | 120.3° | 120.0° |
| C12 | C13 | C15 | 120.4° | 120.1° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H11 | 119.6° | 120.0° |
| C11 | C16 | C14 | 121.0° | 120.0° |
| C16 | C11 | H10 | 120.2° | 120.0° |
| C11 | C16 | H14 | 119.5° | 120.0° |
| C15 | C13 | C14 | 119.0° | 119.9° |
| C13 | C15 | C18 | 108.0° | 109.5° |
| C13 | C15 | H12 | 109.9° | 109.4° |
| C13 | C15 | H13 | 109.8° | 109.5° |
| C13 | C14 | C16 | 118.6° | 120.0° |
| C13 | C14 | N1 | 119.1° | 119.9° |
| C15 | C18 | C19 | 109.7° | 109.9° |
| C18 | C15 | H12 | 109.8° | 109.4° |
| C18 | C15 | H13 | 109.8° | 109.5° |
| C15 | C18 | H18 | 109.4° | 109.3° |
| C15 | C18 | H19 | 109.4° | 109.3° |
| C16 | C14 | N1 | 122.2° | 120.1° |
| C14 | C16 | H14 | 119.5° | 120.0° |
| C18 | C19 | N1 | 121.1° | 120.8° |
| C18 | C19 | O2 | 117.4° | 119.6° |
| C19 | C18 | H18 | 109.4° | 109.5° |
| C19 | C18 | H19 | 109.4° | 109.4° |
| C14 | N1 | C19 | 112.1° | 120.5° |
| C14 | N1 | C9 | 106.4° | 119.8° |
| N1 | C19 | O2 | 121.3° | 119.6° |
| C19 | N1 | C9 | 117.0° | 119.8° |
| N1 | C9 | C8 | 117.8° | 109.5° |
| N1 | C9 | H8 | 107.3° | 109.5° |
| N1 | C9 | H9 | 107.3° | 109.5° |
| C9 | C8 | C20 | 110.8° | 109.5° |
| C9 | C8 | H6 | 109.1° | 109.5° |
| C9 | C8 | H7 | 109.1° | 109.4° |
| C8 | C9 | H8 | 107.4° | 109.5° |
| C8 | C9 | H9 | 107.4° | 109.4° |
| C20 | C8 | H6 | 109.1° | 109.5° |
| C20 | C8 | H7 | 109.1° | 109.5° |
| C8 | C20 | H20 | 109.5° | 109.5° |
| C8 | C20 | H21 | 109.5° | 109.5° |
| 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° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| 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° | 109.5° |
| H20 | C20 | H22 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C4 | O1 | 115.7° | 136.7° |
| O3 | S | C4 | N2 | 121.4° | 111.6° |
| O3 | S | C4 | C1 | 108.2° | 71.0° |
| O3 | S | O1 | N2 | 114.8° | 116.8° |
| O3 | S | N2 | C10 | 168.5° | 52.5° |
| O3 | S | C4 | H3 | 130.6° | 49.0° |
| O3 | S | C4 | H4 | 12.8° | 169.0° |
| O3 | S | N2 | H23 | 46.5° | 127.6° |
| S | C4 | C1 | H3 | 121.1° | 120.0° |
| S | C4 | C1 | H4 | 121.1° | 120.0° |
| S | C4 | C1 | C3 | 48.4° | 90.3° |
| C4 | S | O1 | N2 | 129.5° | 111.8° |
| S | C4 | C1 | C2 | 132.6° | 89.9° |
| C4 | S | N2 | C10 | 46.5° | 63.6° |
| S | C4 | H3 | H4 | 116.6° | 119.9° |
| C4 | S | N2 | H23 | 75.6° | 116.4° |
| C4 | C1 | C3 | C2 | 179.0° | 179.8° |
| C4 | C1 | C3 | C7 | 179.6° | 179.7° |
| C1 | C4 | S | O1 | 136.0° | 65.7° |
| C1 | C4 | S | N2 | 13.2° | 177.4° |
| C4 | C1 | C2 | C5 | 179.6° | 179.7° |
| C4 | C1 | C2 | H1 | 0.4° | 0.2° |
| C4 | C1 | C3 | H2 | 0.4° | 0.2° |
| C1 | C4 | H3 | H4 | 116.6° | 120.0° |
| C1 | C3 | C7 | H2 | 180.0° | 179.9° |
| C1 | C3 | C7 | C6 | 0.4° | 0.0° |
| C3 | C1 | C2 | C5 | 0.6° | 0.1° |
| C3 | C1 | C2 | H1 | 179.4° | 180.0° |
| C3 | C1 | C4 | H3 | 169.5° | 29.8° |
| C3 | C1 | C4 | H4 | 72.7° | 149.8° |
| C1 | C3 | C7 | H5 | 179.6° | 179.9° |
| C7 | C3 | C1 | C2 | 0.6° | 0.1° |
| C3 | C7 | C6 | H5 | 180.0° | 179.9° |
| C3 | C7 | C6 | C5 | 0.1° | 0.0° |
| C3 | C7 | C6 | C17 | 179.8° | 179.9° |
| O1 | S | N2 | C10 | 75.9° | 179.7° |
| O1 | S | C4 | H3 | 14.9° | 174.2° |
| O1 | S | C4 | H4 | 102.9° | 54.3° |
| O1 | S | N2 | H23 | 162.1° | 0.3° |
| S | N2 | C10 | H23 | 122.0° | 180.0° |
| S | N2 | C10 | C12 | 126.5° | 104.6° |
| S | N2 | C10 | C11 | 54.6° | 75.1° |
| N2 | S | C4 | H3 | 107.9° | 62.6° |
| N2 | S | C4 | H4 | 134.3° | 57.4° |
| C1 | C2 | C5 | H1 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 0.4° | 0.1° |
| C1 | C2 | C5 | F1 | 179.7° | 180.0° |
| C2 | C1 | C3 | H2 | 179.4° | 180.0° |
| C2 | C1 | C4 | H3 | 11.5° | 150.0° |
| C2 | C1 | C4 | H4 | 106.3° | 30.0° |
| C7 | C6 | C5 | C2 | 0.1° | 0.0° |
| C7 | C6 | C5 | C17 | 179.9° | 179.9° |
| C7 | C6 | C5 | F1 | 180.0° | 180.0° |
| C6 | C7 | C3 | H2 | 179.6° | 180.0° |
| C7 | C6 | C17 | H15 | 90.0° | 90.0° |
| C7 | C6 | C17 | H16 | 150.0° | 29.9° |
| C7 | C6 | C17 | H17 | 30.0° | 150.0° |
| N2 | C10 | C12 | C11 | 178.9° | 179.7° |
| N2 | C10 | C12 | C13 | 179.2° | 179.7° |
| N2 | C10 | C11 | C16 | 179.4° | 179.7° |
| N2 | C10 | C11 | H10 | 0.6° | 0.3° |
| N2 | C10 | C12 | H11 | 0.8° | 0.3° |
| C2 | C5 | C6 | F1 | 179.9° | 180.0° |
| C2 | C5 | C6 | C17 | 179.8° | 179.9° |
| C6 | C5 | C2 | H1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 179.9° |
| C5 | C6 | C17 | H15 | 90.0° | 90.0° |
| C5 | C6 | C17 | H16 | 29.9° | 150.0° |
| C5 | C6 | C17 | H17 | 149.9° | 30.0° |
| C17 | C6 | C5 | F1 | 0.1° | 0.0° |
| C17 | C6 | C7 | H5 | 0.2° | 0.1° |
| C6 | C17 | H15 | H16 | 120.0° | 120.0° |
| C6 | C17 | H15 | H17 | 120.0° | 120.0° |
| C6 | C17 | H16 | H17 | 120.0° | 120.1° |
| F1 | C5 | C2 | H1 | 0.3° | 0.1° |
| C10 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 0.5° | 0.0° |
| C10 | C12 | C13 | C15 | 179.1° | 180.0° |
| C10 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C10 | C11 | H10 | 179.5° | 180.0° |
| C12 | C10 | N2 | H23 | 4.5° | 75.4° |
| C11 | C10 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C16 | H10 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 0.3° | 0.1° |
| C11 | C10 | C12 | H11 | 179.8° | 180.0° |
| C10 | C11 | C16 | H14 | 179.7° | 180.0° |
| C11 | C10 | N2 | H23 | 176.6° | 104.9° |
| C12 | C13 | C15 | C14 | 178.3° | 180.0° |
| C12 | C13 | C15 | C18 | 133.9° | 146.1° |
| C12 | C13 | C14 | C16 | 1.6° | 0.0° |
| C12 | C13 | C14 | N1 | 179.0° | 180.0° |
| C12 | C13 | C15 | H12 | 14.1° | 94.0° |
| C12 | C13 | C15 | H13 | 106.3° | 26.0° |
| C11 | C16 | C14 | C13 | 1.3° | 0.1° |
| C11 | C16 | C14 | H14 | 180.0° | 179.9° |
| C11 | C16 | C14 | N1 | 178.7° | 180.0° |
| C13 | C15 | C18 | H12 | 119.8° | 119.9° |
| C13 | C15 | C18 | H13 | 119.8° | 120.0° |
| C15 | C13 | C14 | C16 | 179.8° | 180.0° |
| C13 | C15 | C18 | C19 | 57.0° | 48.6° |
| C15 | C13 | C14 | N1 | 2.7° | 0.0° |
| C15 | C13 | C12 | H11 | 0.9° | 0.0° |
| C13 | C15 | H12 | H13 | 120.7° | 120.0° |
| C13 | C15 | C18 | H18 | 63.0° | 168.8° |
| C13 | C15 | C18 | H19 | 177.1° | 71.5° |
| C14 | C13 | C15 | C18 | 44.4° | 33.9° |
| C13 | C14 | C16 | N1 | 177.4° | 180.0° |
| C13 | C14 | N1 | C19 | 33.0° | 18.5° |
| C13 | C14 | N1 | C9 | 162.1° | 161.5° |
| C14 | C13 | C12 | H11 | 179.2° | 180.0° |
| C14 | C13 | C15 | H12 | 164.2° | 86.0° |
| C14 | C13 | C15 | H13 | 75.4° | 154.0° |
| C13 | C14 | C16 | H14 | 178.7° | 180.0° |
| C15 | C18 | C19 | H18 | 120.0° | 120.1° |
| C15 | C18 | C19 | H19 | 120.0° | 120.1° |
| C15 | C18 | C19 | N1 | 29.1° | 35.2° |
| C15 | C18 | C19 | O2 | 146.8° | 144.8° |
| C18 | C15 | H12 | H13 | 120.6° | 120.0° |
| C15 | C18 | H18 | H19 | 119.9° | 119.7° |
| C16 | C14 | N1 | C19 | 149.6° | 161.5° |
| C16 | C14 | N1 | C9 | 20.5° | 18.5° |
| C14 | C16 | C11 | H10 | 179.7° | 180.0° |
| C18 | C19 | N1 | C14 | 16.5° | 0.9° |
| C18 | C19 | N1 | O2 | 175.8° | 179.9° |
| C18 | C19 | N1 | C9 | 139.8° | 179.2° |
| C19 | C18 | C15 | H12 | 176.9° | 71.3° |
| C19 | C18 | C15 | H13 | 62.7° | 168.7° |
| C19 | C18 | H18 | H19 | 119.9° | 119.9° |
| C14 | N1 | C19 | C9 | 123.3° | 180.0° |
| C14 | N1 | C19 | O2 | 167.7° | 179.2° |
| C14 | N1 | C9 | C8 | 103.8° | 90.0° |
| C14 | N1 | C9 | H8 | 135.0° | 30.0° |
| C14 | N1 | C9 | H9 | 17.4° | 150.1° |
| N1 | C14 | C16 | H14 | 1.3° | 0.1° |
| C19 | N1 | C9 | C8 | 22.4° | 90.0° |
| C19 | N1 | C9 | H8 | 98.8° | 150.0° |
| C19 | N1 | C9 | H9 | 143.6° | 30.0° |
| N1 | C19 | C18 | H18 | 90.9° | 155.4° |
| N1 | C19 | C18 | H19 | 149.2° | 84.8° |
| O2 | C19 | N1 | C9 | 44.3° | 0.8° |
| O2 | C19 | C18 | H18 | 93.1° | 24.7° |
| O2 | C19 | C18 | H19 | 26.8° | 95.1° |
| N1 | C9 | C8 | H8 | 121.2° | 120.0° |
| N1 | C9 | C8 | H9 | 121.2° | 120.0° |
| N1 | C9 | C8 | C20 | 155.8° | 180.0° |
| N1 | C9 | C8 | H6 | 84.1° | 60.0° |
| N1 | C9 | C8 | H7 | 35.5° | 60.0° |
| N1 | C9 | H8 | H9 | 116.2° | 120.0° |
| C9 | C8 | C20 | H6 | 120.2° | 120.0° |
| C9 | C8 | C20 | H7 | 120.2° | 120.0° |
| C9 | C8 | H6 | H7 | 119.4° | 119.9° |
| 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 | 119.4° | 120.1° |
| C20 | C8 | C9 | H8 | 34.6° | 60.0° |
| C20 | C8 | C9 | H9 | 83.0° | 60.0° |
| C8 | C20 | H20 | H21 | 120.0° | 120.1° |
| C8 | C20 | H20 | H22 | 120.0° | 120.0° |
| C8 | C20 | H21 | H22 | 120.0° | 120.0° |
| H2 | C3 | C7 | H5 | 0.4° | 0.0° |
| H6 | C8 | C9 | H8 | 154.8° | 60.1° |
| H6 | C8 | C9 | H9 | 37.2° | 179.9° |
| H6 | C8 | C20 | H20 | 59.8° | 180.0° |
| H6 | C8 | C20 | H21 | 179.8° | 60.0° |
| H6 | C8 | C20 | H22 | 60.3° | 60.0° |
| H7 | C8 | C9 | H8 | 85.6° | 180.0° |
| H7 | C8 | C9 | H9 | 156.8° | 60.0° |
| H7 | C8 | C20 | H20 | 59.8° | 59.9° |
| H7 | C8 | C20 | H21 | 60.2° | 180.0° |
| H7 | C8 | C20 | H22 | 179.8° | 60.0° |
| H10 | C11 | C16 | H14 | 0.3° | 0.1° |
| H12 | C15 | C18 | H18 | 56.8° | 48.9° |
| H12 | C15 | C18 | H19 | 63.1° | 168.5° |
| H13 | C15 | C18 | H18 | 177.2° | 71.1° |
| H13 | C15 | C18 | H19 | 57.3° | 48.5° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
| H20 | C20 | H21 | H22 | 120.0° | 120.0° |
