A1EYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.83Å | 1.63Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.70Å | |
| C4 | C5 | sing | 1.55Å | 1.60Å | |
| S1 | C5 | sing | 1.83Å | 1.63Å | |
| C3 | N6 | sing | 1.46Å | 1.37Å | |
| N6 | C7 | sing | 1.47Å | 1.45Å | |
| S1 | O8 | doub | 1.42Å | 1.46Å | |
| S1 | O9 | doub | 1.42Å | 1.47Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| N6 | C11 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | O13 | doub | 1.21Å | 1.19Å | |
| C10 | C14 | doub | 1.34Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.65Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.48Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.60Å | Aromatic |
| C10 | S17 | sing | 1.76Å | 1.60Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.52Å | |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | F24 | sing | 1.35Å | 1.36Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C3 | 106.8° | 105.1° |
| C2 | S1 | C5 | 105.6° | 97.0° |
| C2 | S1 | O8 | 108.5° | 109.3° |
| C2 | S1 | O9 | 108.4° | 109.3° |
| S1 | C2 | H1 | 110.1° | 110.3° |
| S1 | C2 | H2 | 110.1° | 110.4° |
| C2 | C3 | C4 | 108.0° | 108.7° |
| C2 | C3 | N6 | 113.4° | 109.7° |
| C3 | C2 | H1 | 110.2° | 110.3° |
| C3 | C2 | H2 | 110.1° | 110.3° |
| C2 | C3 | H3 | 108.1° | 109.6° |
| C3 | C4 | C5 | 103.5° | 106.7° |
| C4 | C3 | N6 | 110.7° | 109.7° |
| C4 | C3 | H3 | 106.2° | 109.6° |
| C3 | C4 | H4 | 110.9° | 110.0° |
| C3 | C4 | H5 | 110.9° | 110.0° |
| C4 | C5 | S1 | 109.1° | 102.6° |
| C5 | C4 | H4 | 110.9° | 110.0° |
| C5 | C4 | H5 | 110.9° | 110.1° |
| C4 | C5 | H6 | 109.6° | 110.8° |
| C4 | C5 | H7 | 109.6° | 110.7° |
| C5 | S1 | O8 | 108.3° | 109.3° |
| C5 | S1 | O9 | 106.3° | 109.4° |
| S1 | C5 | H6 | 109.6° | 110.8° |
| S1 | C5 | H7 | 109.5° | 110.9° |
| C3 | N6 | C7 | 118.8° | 120.1° |
| C3 | N6 | C11 | 123.1° | 120.0° |
| N6 | C3 | H3 | 110.1° | 109.5° |
| N6 | C7 | C10 | 108.5° | 109.4° |
| C7 | N6 | C11 | 118.1° | 119.9° |
| N6 | C7 | H8 | 109.7° | 109.5° |
| N6 | C7 | H9 | 109.7° | 109.4° |
| O8 | S1 | O9 | 118.9° | 120.0° |
| C7 | C10 | C14 | 125.0° | 125.1° |
| C7 | C10 | S17 | 126.4° | 125.1° |
| C10 | C7 | H8 | 109.7° | 109.5° |
| C10 | C7 | H9 | 109.7° | 109.5° |
| N6 | C11 | C12 | 118.6° | 120.0° |
| N6 | C11 | O13 | 122.4° | 120.0° |
| C12 | C11 | O13 | 118.9° | 120.0° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.4° | 109.4° |
| C11 | C12 | H18 | 109.4° | 109.5° |
| C10 | C14 | C15 | 108.2° | 115.1° |
| C14 | C10 | S17 | 108.6° | 109.8° |
| C10 | C14 | H12 | 125.9° | 122.5° |
| C14 | C15 | C16 | 108.3° | 114.7° |
| C15 | C14 | H12 | 125.9° | 122.5° |
| C14 | C15 | H13 | 125.9° | 122.7° |
| C15 | C16 | S17 | 108.1° | 109.4° |
| C15 | C16 | C18 | 125.7° | 125.3° |
| C16 | C15 | H13 | 125.9° | 122.6° |
| C16 | S17 | C10 | 106.8° | 91.0° |
| S17 | C16 | C18 | 126.2° | 125.3° |
| C16 | C18 | C19 | 119.5° | 120.1° |
| C16 | C18 | C23 | 120.5° | 120.2° |
| C18 | C19 | C20 | 120.1° | 119.9° |
| C19 | C18 | C23 | 120.1° | 119.7° |
| C18 | C19 | H14 | 119.9° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C20 | C19 | H14 | 120.0° | 120.1° |
| C19 | C20 | H15 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.2° |
| C20 | C21 | F24 | 119.8° | 119.9° |
| C21 | C20 | H15 | 120.1° | 119.9° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | F24 | 120.1° | 119.9° |
| C21 | C22 | H16 | 120.1° | 119.9° |
| C22 | C23 | C18 | 119.9° | 119.9° |
| C23 | C22 | H16 | 120.0° | 119.9° |
| C22 | C23 | H17 | 120.0° | 120.0° |
| C18 | C23 | H17 | 120.0° | 120.1° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H18 | 109.5° | 109.5° |
| H11 | C12 | H18 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 110.3° |
| H4 | C4 | H5 | 109.5° | 110.0° |
| H6 | C5 | H7 | 109.5° | 110.7° |
| H8 | C7 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H1 | 119.6° | 119.0° |
| S1 | C2 | C3 | H2 | 119.6° | 119.0° |
| S1 | C2 | C3 | C4 | 27.4° | 27.9° |
| C2 | S1 | C5 | C4 | 10.3° | 23.2° |
| C2 | S1 | C5 | O8 | 116.1° | 113.4° |
| C2 | S1 | C5 | O9 | 115.0° | 113.4° |
| S1 | C2 | C3 | N6 | 150.5° | 147.8° |
| C2 | S1 | O8 | O9 | 124.5° | 127.4° |
| S1 | C2 | H1 | H2 | 121.2° | 122.2° |
| S1 | C2 | C3 | H3 | 87.1° | 91.9° |
| C2 | S1 | C5 | H6 | 109.6° | 141.5° |
| C2 | S1 | C5 | H7 | 130.3° | 95.1° |
| C2 | C3 | C4 | N6 | 124.7° | 119.9° |
| C2 | C3 | C4 | H3 | 115.7° | 119.8° |
| C2 | C3 | C4 | C5 | 20.5° | 47.1° |
| C3 | C2 | S1 | C5 | 23.6° | 2.1° |
| C2 | C3 | N6 | H3 | 121.3° | 120.4° |
| C2 | C3 | N6 | C7 | 118.5° | 120.0° |
| C3 | C2 | S1 | O8 | 139.6° | 115.5° |
| C3 | C2 | S1 | O9 | 89.9° | 111.3° |
| C2 | C3 | N6 | C11 | 62.7° | 60.0° |
| C3 | C2 | H1 | H2 | 121.2° | 122.1° |
| C2 | C3 | C4 | H4 | 98.5° | 72.2° |
| C2 | C3 | C4 | H5 | 139.5° | 166.5° |
| C3 | C4 | C5 | H4 | 119.0° | 119.3° |
| C3 | C4 | C5 | H5 | 119.0° | 119.3° |
| C3 | C4 | C5 | S1 | 5.3° | 42.4° |
| C4 | C3 | N6 | H3 | 117.1° | 120.3° |
| C4 | C3 | N6 | C7 | 119.9° | 120.7° |
| C4 | C3 | N6 | C11 | 58.9° | 59.3° |
| C4 | C3 | C2 | H1 | 92.2° | 146.8° |
| C4 | C3 | C2 | H2 | 146.9° | 91.1° |
| C3 | C4 | H4 | H5 | 122.8° | 121.4° |
| C3 | C4 | C5 | H6 | 125.2° | 160.7° |
| C3 | C4 | C5 | H7 | 114.6° | 76.0° |
| C4 | C5 | S1 | H6 | 119.9° | 118.3° |
| C4 | C5 | S1 | H7 | 119.9° | 118.3° |
| C5 | C4 | C3 | N6 | 145.2° | 167.0° |
| C4 | C5 | S1 | O8 | 126.4° | 90.2° |
| C4 | C5 | S1 | O9 | 104.7° | 136.6° |
| C5 | C4 | C3 | H3 | 95.2° | 72.7° |
| C5 | C4 | H4 | H5 | 122.8° | 121.4° |
| C4 | C5 | H6 | H7 | 120.2° | 123.3° |
| C5 | S1 | O8 | O9 | 121.3° | 127.5° |
| C5 | S1 | C2 | H1 | 96.0° | 121.1° |
| C5 | S1 | C2 | H2 | 143.2° | 116.8° |
| S1 | C5 | C4 | H4 | 113.8° | 76.9° |
| S1 | C5 | C4 | H5 | 124.3° | 161.7° |
| S1 | C5 | H6 | H7 | 120.2° | 123.5° |
| C3 | N6 | C7 | C11 | 178.9° | 180.0° |
| C3 | N6 | C7 | C10 | 81.8° | 94.9° |
| C3 | N6 | C11 | C12 | 179.4° | 174.8° |
| C3 | N6 | C11 | O13 | 1.1° | 5.3° |
| N6 | C3 | C2 | H1 | 30.9° | 93.3° |
| N6 | C3 | C2 | H2 | 90.0° | 28.8° |
| N6 | C3 | C4 | H4 | 26.2° | 47.7° |
| N6 | C3 | C4 | H5 | 95.7° | 73.6° |
| C3 | N6 | C7 | H8 | 158.3° | 145.1° |
| C3 | N6 | C7 | H9 | 38.0° | 25.1° |
| N6 | C7 | C10 | H8 | 119.9° | 120.0° |
| N6 | C7 | C10 | H9 | 119.8° | 119.9° |
| C7 | N6 | C11 | C12 | 0.6° | 5.2° |
| C7 | N6 | C11 | O13 | 180.0° | 174.7° |
| N6 | C7 | C10 | C14 | 83.2° | 84.9° |
| N6 | C7 | C10 | S17 | 96.2° | 94.9° |
| C7 | N6 | C3 | H3 | 2.8° | 0.4° |
| N6 | C7 | H8 | H9 | 120.5° | 120.0° |
| O8 | S1 | C2 | H1 | 20.0° | 125.5° |
| O8 | S1 | C2 | H2 | 100.8° | 3.4° |
| O8 | S1 | C5 | H6 | 6.5° | 28.1° |
| O8 | S1 | C5 | H7 | 113.7° | 151.5° |
| O9 | S1 | C2 | H1 | 150.5° | 7.6° |
| O9 | S1 | C2 | H2 | 29.6° | 129.8° |
| O9 | S1 | C5 | H6 | 135.3° | 105.1° |
| O9 | S1 | C5 | H7 | 15.2° | 18.3° |
| C10 | C7 | N6 | C11 | 97.1° | 85.2° |
| C7 | C10 | C14 | S17 | 179.5° | 179.8° |
| C7 | C10 | C14 | C15 | 179.7° | 179.8° |
| C7 | C10 | S17 | C16 | 179.8° | 179.8° |
| C7 | C10 | C14 | H12 | 0.3° | 0.2° |
| C10 | C7 | H8 | H9 | 120.5° | 120.0° |
| N6 | C11 | C12 | O13 | 179.4° | 180.0° |
| N6 | C11 | C12 | H10 | 179.4° | 84.8° |
| N6 | C11 | C12 | H11 | 59.4° | 35.2° |
| N6 | C11 | C12 | H18 | 60.6° | 155.2° |
| C11 | N6 | C3 | H3 | 176.0° | 179.6° |
| C11 | N6 | C7 | H8 | 22.8° | 34.9° |
| C11 | N6 | C7 | H9 | 143.1° | 154.9° |
| C11 | C12 | H10 | H11 | 120.0° | 119.9° |
| C11 | C12 | H10 | H18 | 120.0° | 120.0° |
| C11 | C12 | H11 | H18 | 120.0° | 120.0° |
| O13 | C11 | C12 | H10 | 0.0° | 95.2° |
| O13 | C11 | C12 | H11 | 120.0° | 144.9° |
| O13 | C11 | C12 | H18 | 120.0° | 24.8° |
| C10 | C14 | C15 | H12 | 180.0° | 179.9° |
| C10 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C10 | S17 | C16 | 0.3° | 0.0° |
| C10 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C10 | C7 | H8 | 157.0° | 155.1° |
| C14 | C10 | C7 | H9 | 36.7° | 35.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | S17 | 0.2° | 0.1° |
| C15 | C14 | C10 | S17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C18 | 179.4° | 180.0° |
| C15 | C16 | S17 | C18 | 179.2° | 179.9° |
| C15 | C16 | S17 | C10 | 0.3° | 0.0° |
| C15 | C16 | C18 | C19 | 28.5° | 180.0° |
| C15 | C16 | C18 | C23 | 151.6° | 0.2° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| S17 | C16 | C18 | C19 | 150.6° | 0.0° |
| S17 | C16 | C18 | C23 | 29.3° | 179.7° |
| S17 | C16 | C15 | H13 | 179.9° | 180.0° |
| C10 | S17 | C16 | C18 | 179.5° | 180.0° |
| S17 | C10 | C14 | H12 | 179.8° | 180.0° |
| S17 | C10 | C7 | H8 | 23.6° | 25.2° |
| S17 | C10 | C7 | H9 | 143.9° | 145.2° |
| C16 | C18 | C19 | C23 | 179.8° | 179.8° |
| C16 | C18 | C19 | C20 | 179.8° | 179.9° |
| C16 | C18 | C23 | C22 | 179.9° | 179.7° |
| C18 | C16 | C15 | H13 | 0.6° | 0.0° |
| C16 | C18 | C19 | H14 | 0.2° | 0.0° |
| C16 | C18 | C23 | H17 | 0.1° | 0.0° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.6° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C19 | C18 | C23 | H17 | 180.0° | 179.7° |
| C19 | C20 | C21 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.3° |
| C19 | C20 | C21 | F24 | 180.0° | 180.0° |
| C20 | C21 | C22 | F24 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C20 | C19 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | H16 | 179.9° | 179.9° |
| C21 | C22 | C23 | H16 | 180.0° | 179.8° |
| C21 | C22 | C23 | C18 | 0.1° | 0.5° |
| C22 | C21 | C20 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | H17 | 179.9° | 179.7° |
| C22 | C23 | C18 | H17 | 180.0° | 179.7° |
| C23 | C22 | C21 | F24 | 180.0° | 179.7° |
| C23 | C18 | C19 | H14 | 180.0° | 179.8° |
| C18 | C23 | C22 | H16 | 179.9° | 179.7° |
| F24 | C21 | C20 | H15 | 0.0° | 0.0° |
| F24 | C21 | C22 | H16 | 0.0° | 0.1° |
| H10 | C12 | H11 | H18 | 120.0° | 120.0° |
| H12 | C14 | C15 | H13 | 0.0° | 0.0° |
| H14 | C19 | C20 | H15 | 0.0° | 0.1° |
| H1 | C2 | C3 | H3 | 153.3° | 27.0° |
| H2 | C2 | C3 | H3 | 32.5° | 149.1° |
| H16 | C22 | C23 | H17 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 145.7° | 168.0° |
| H3 | C3 | C4 | H5 | 23.8° | 46.7° |
| H4 | C4 | C5 | H6 | 6.2° | 41.4° |
| H4 | C4 | C5 | H7 | 126.3° | 164.7° |
| H5 | C4 | C5 | H6 | 115.8° | 80.0° |
| H5 | C4 | C5 | H7 | 4.4° | 43.3° |
