A5Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | F24 | sing | 1.35Å | 1.33Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | S16 | sing | 1.81Å | 1.78Å | |
| C27 | O29 | sing | 1.44Å | 1.43Å | |
| C27 | C26 | sing | 1.54Å | 1.52Å | |
| O29 | C28 | sing | 1.44Å | 1.43Å | |
| N9 | C5 | doub | 1.31Å | 1.37Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.43Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.35Å | |
| N4 | C3 | doub | 1.31Å | 1.37Å | |
| S16 | C3 | sing | 1.76Å | 1.69Å | |
| C26 | N8 | sing | 1.47Å | 1.49Å | |
| C26 | C28 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.43Å | |
| N8 | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.35Å | 1.41Å | |
| N2 | C10 | sing | 1.40Å | 1.41Å | |
| C15 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O25 | doub | 1.22Å | 1.26Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C22 | C21 | C20 | 119.1° | 120.0° |
| C22 | C21 | H2 | 120.4° | 120.0° |
| C21 | C22 | H17 | 119.9° | 120.0° |
| C22 | C23 | C18 | 119.8° | 120.1° |
| C22 | C23 | H16 | 120.1° | 120.0° |
| C23 | C22 | H17 | 119.9° | 120.0° |
| C21 | C20 | F24 | 121.6° | 120.0° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C20 | C21 | H2 | 120.4° | 120.0° |
| C23 | C18 | C19 | 119.6° | 120.0° |
| C23 | C18 | C17 | 122.5° | 120.0° |
| C18 | C23 | H16 | 120.1° | 119.9° |
| F24 | C20 | C19 | 117.7° | 120.1° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C20 | C19 | H3 | 119.8° | 120.0° |
| C19 | C18 | C17 | 117.9° | 120.0° |
| C18 | C19 | H3 | 119.7° | 120.0° |
| C18 | C17 | S16 | 108.4° | 109.5° |
| C18 | C17 | H4 | 109.7° | 109.5° |
| C18 | C17 | H5 | 109.7° | 109.5° |
| C17 | S16 | C3 | 109.0° | 100.0° |
| S16 | C17 | H4 | 109.8° | 109.5° |
| S16 | C17 | H5 | 109.7° | 109.5° |
| O29 | C27 | C26 | 89.2° | 85.5° |
| C27 | O29 | C28 | 94.0° | 93.4° |
| O29 | C27 | H14 | 114.3° | 113.8° |
| O29 | C27 | H15 | 114.3° | 113.9° |
| C27 | C26 | N8 | 116.5° | 113.8° |
| C27 | C26 | C28 | 87.4° | 85.8° |
| C27 | C26 | H11 | 112.2° | 113.9° |
| C26 | C27 | H14 | 114.3° | 113.9° |
| C26 | C27 | H15 | 114.3° | 113.9° |
| O29 | C28 | C26 | 89.3° | 85.5° |
| O29 | C28 | H12 | 114.3° | 113.9° |
| O29 | C28 | H13 | 114.2° | 114.0° |
| C5 | N9 | N8 | 106.6° | 109.1° |
| N9 | C5 | N4 | 130.2° | 135.1° |
| N9 | C5 | C6 | 107.7° | 106.6° |
| N9 | N8 | C26 | 116.7° | 125.1° |
| N9 | N8 | C7 | 112.0° | 109.8° |
| C5 | N4 | C3 | 120.4° | 121.4° |
| N4 | C5 | C6 | 122.1° | 118.3° |
| N4 | C3 | S16 | 117.3° | 118.1° |
| N4 | C3 | N2 | 122.4° | 123.8° |
| S16 | C3 | N2 | 120.2° | 118.1° |
| N8 | C26 | C28 | 113.6° | 113.8° |
| C26 | N8 | C7 | 131.3° | 125.1° |
| N8 | C26 | H11 | 112.6° | 113.0° |
| C28 | C26 | H11 | 112.2° | 113.8° |
| C26 | C28 | H12 | 114.2° | 113.9° |
| C26 | C28 | H13 | 114.3° | 113.8° |
| C5 | C6 | C7 | 106.9° | 106.8° |
| C5 | C6 | C1 | 117.2° | 117.7° |
| C3 | N2 | C1 | 119.9° | 121.2° |
| C3 | N2 | C10 | 124.6° | 119.4° |
| N8 | C7 | C6 | 106.8° | 107.7° |
| N8 | C7 | H1 | 126.6° | 126.1° |
| C7 | C6 | C1 | 135.9° | 135.6° |
| C6 | C7 | H1 | 126.6° | 126.2° |
| C6 | C1 | N2 | 118.0° | 117.6° |
| C6 | C1 | O25 | 121.5° | 121.3° |
| C1 | N2 | C10 | 115.4° | 119.4° |
| N2 | C1 | O25 | 120.6° | 121.2° |
| N2 | C10 | C15 | 116.1° | 120.0° |
| N2 | C10 | C11 | 124.7° | 120.1° |
| C10 | C15 | C14 | 121.0° | 119.9° |
| C15 | C10 | C11 | 119.2° | 119.9° |
| C10 | C15 | H6 | 119.5° | 120.1° |
| C15 | C14 | C13 | 119.6° | 120.1° |
| C14 | C15 | H6 | 119.5° | 120.0° |
| C15 | C14 | H7 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C13 | C14 | H7 | 120.2° | 120.0° |
| C14 | C13 | H8 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| C12 | C11 | H10 | 119.8° | 120.1° |
| C12 | C13 | H8 | 120.2° | 120.0° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H12 | C28 | H13 | 109.4° | 113.0° |
| H14 | C27 | H15 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H17 | 180.0° | 179.4° |
| C22 | C21 | C20 | H2 | 180.0° | 179.8° |
| C21 | C22 | C23 | C18 | 0.4° | 0.6° |
| C22 | C21 | C20 | F24 | 179.6° | 179.8° |
| C22 | C21 | C20 | C19 | 0.4° | 0.3° |
| C21 | C22 | C23 | H16 | 179.6° | 179.7° |
| C23 | C22 | C21 | C20 | 0.0° | 0.6° |
| C22 | C23 | C18 | H16 | 180.0° | 179.7° |
| C22 | C23 | C18 | C19 | 0.4° | 0.3° |
| C22 | C23 | C18 | C17 | 179.5° | 179.7° |
| C23 | C22 | C21 | H2 | 180.0° | 179.7° |
| C21 | C20 | F24 | C19 | 179.3° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H3 | 179.6° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.0° | 0.0° |
| C23 | C18 | C19 | C17 | 179.1° | 180.0° |
| C23 | C18 | C17 | S16 | 113.8° | 90.0° |
| C23 | C18 | C19 | H3 | 180.0° | 179.9° |
| C23 | C18 | C17 | H4 | 6.0° | 30.0° |
| C23 | C18 | C17 | H5 | 126.3° | 150.0° |
| C18 | C23 | C22 | H17 | 179.6° | 179.9° |
| F24 | C20 | C19 | C18 | 179.6° | 179.9° |
| F24 | C20 | C21 | H2 | 0.4° | 0.0° |
| F24 | C20 | C19 | H3 | 0.4° | 0.0° |
| C20 | C19 | C18 | H3 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 179.1° | 180.0° |
| C19 | C20 | C21 | H2 | 179.6° | 180.0° |
| C19 | C18 | C17 | S16 | 65.3° | 90.0° |
| C19 | C18 | C17 | H4 | 174.9° | 150.0° |
| C19 | C18 | C17 | H5 | 54.6° | 30.0° |
| C19 | C18 | C23 | H16 | 179.6° | 180.0° |
| C18 | C17 | S16 | H4 | 119.8° | 120.0° |
| C18 | C17 | S16 | H5 | 119.9° | 120.0° |
| C18 | C17 | S16 | C3 | 133.4° | 180.0° |
| C17 | C18 | C19 | H3 | 0.9° | 0.0° |
| C18 | C17 | H4 | H5 | 120.5° | 120.0° |
| C17 | C18 | C23 | H16 | 0.6° | 0.0° |
| C17 | S16 | C3 | N4 | 13.9° | 0.0° |
| C17 | S16 | C3 | N2 | 165.4° | 180.0° |
| S16 | C17 | H4 | H5 | 120.5° | 120.0° |
| O29 | C27 | C26 | H14 | 116.4° | 114.1° |
| O29 | C27 | C26 | H15 | 116.4° | 114.2° |
| O29 | C27 | C26 | N8 | 114.6° | 136.8° |
| O29 | C27 | C26 | C28 | 0.6° | 22.5° |
| O29 | C27 | C26 | H11 | 113.5° | 91.7° |
| C27 | O29 | C28 | H12 | 117.1° | 138.3° |
| C27 | O29 | C28 | H13 | 115.8° | 90.0° |
| O29 | C27 | H14 | H15 | 129.6° | 132.1° |
| C27 | C26 | N8 | N9 | 58.8° | 169.4° |
| C27 | C26 | N8 | C28 | 99.4° | 96.2° |
| C27 | C26 | N8 | H11 | 131.7° | 131.9° |
| C27 | C26 | C28 | H11 | 113.0° | 114.3° |
| C27 | C26 | N8 | C7 | 122.9° | 11.2° |
| C27 | C26 | C28 | H12 | 117.0° | 136.8° |
| C27 | C26 | C28 | H13 | 115.9° | 91.7° |
| C26 | C27 | H14 | H15 | 129.6° | 132.1° |
| O29 | C28 | C26 | N8 | 117.3° | 136.8° |
| O29 | C28 | C26 | H12 | 116.5° | 114.2° |
| O29 | C28 | C26 | H13 | 116.4° | 114.3° |
| O29 | C28 | C26 | H11 | 113.5° | 91.8° |
| O29 | C28 | H12 | H13 | 129.6° | 132.2° |
| C28 | O29 | C27 | H14 | 115.8° | 90.0° |
| C28 | O29 | C27 | H15 | 117.0° | 138.3° |
| N9 | C5 | N4 | C6 | 179.8° | 179.8° |
| N9 | C5 | N4 | C3 | 179.9° | 179.9° |
| C5 | N9 | N8 | C26 | 179.2° | 179.5° |
| C5 | N9 | N8 | C7 | 0.6° | 0.0° |
| N9 | C5 | C6 | C7 | 0.3° | 0.0° |
| N9 | C5 | C6 | C1 | 179.9° | 179.5° |
| N8 | N9 | C5 | N4 | 179.7° | 179.8° |
| N9 | N8 | C26 | C7 | 178.3° | 179.4° |
| N9 | N8 | C26 | C28 | 158.1° | 94.4° |
| N8 | N9 | C5 | C6 | 0.2° | 0.0° |
| N9 | N8 | C7 | C6 | 0.8° | 0.0° |
| N9 | N8 | C7 | H1 | 179.2° | 179.5° |
| N9 | N8 | C26 | H11 | 72.9° | 37.4° |
| C5 | N4 | C3 | S16 | 179.8° | 180.0° |
| C5 | N4 | C3 | N2 | 0.5° | 0.0° |
| N4 | C5 | C6 | C7 | 179.9° | 179.9° |
| N4 | C5 | C6 | C1 | 0.1° | 0.6° |
| N4 | C3 | S16 | N2 | 179.3° | 180.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.3° |
| N4 | C3 | N2 | C1 | 1.2° | 0.0° |
| N4 | C3 | N2 | C10 | 177.0° | 179.8° |
| S16 | C3 | N2 | C1 | 179.6° | 180.0° |
| S16 | C3 | N2 | C10 | 3.8° | 0.2° |
| C3 | S16 | C17 | H4 | 13.6° | 60.0° |
| C3 | S16 | C17 | H5 | 106.7° | 60.0° |
| N8 | C26 | C28 | H11 | 129.1° | 131.4° |
| C26 | N8 | C7 | C6 | 179.1° | 179.5° |
| C26 | N8 | C7 | H1 | 0.9° | 0.1° |
| N8 | C26 | C28 | H12 | 0.9° | 109.0° |
| N8 | C26 | C28 | H13 | 126.2° | 22.5° |
| N8 | C26 | C27 | H14 | 129.0° | 22.8° |
| N8 | C26 | C27 | H15 | 1.8° | 109.0° |
| C28 | C26 | N8 | C7 | 23.6° | 85.0° |
| C26 | C28 | H12 | H13 | 129.5° | 131.9° |
| C28 | C26 | C27 | H14 | 115.8° | 91.5° |
| C28 | C26 | C27 | H15 | 117.0° | 136.7° |
| C5 | C6 | C7 | N8 | 0.6° | 0.0° |
| C5 | C6 | C7 | C1 | 179.7° | 179.4° |
| C5 | C6 | C1 | N2 | 0.6° | 0.6° |
| C5 | C6 | C1 | O25 | 179.9° | 179.5° |
| C5 | C6 | C7 | H1 | 179.4° | 179.5° |
| C3 | N2 | C1 | C6 | 1.2° | 0.3° |
| C3 | N2 | C1 | C10 | 176.1° | 179.8° |
| C3 | N2 | C10 | C15 | 95.0° | 89.8° |
| C3 | N2 | C1 | O25 | 179.5° | 179.8° |
| C3 | N2 | C10 | C11 | 88.1° | 90.1° |
| N8 | C7 | C6 | H1 | 180.0° | 179.6° |
| N8 | C7 | C6 | C1 | 179.7° | 179.4° |
| C7 | N8 | C26 | H11 | 105.4° | 143.2° |
| C7 | C6 | C1 | N2 | 179.1° | 179.9° |
| C7 | C6 | C1 | O25 | 0.2° | 0.1° |
| C6 | C1 | N2 | O25 | 179.3° | 180.0° |
| C6 | C1 | N2 | C10 | 177.3° | 179.9° |
| C1 | C6 | C7 | H1 | 0.4° | 0.1° |
| C1 | N2 | C10 | C15 | 80.9° | 89.9° |
| C1 | N2 | C10 | C11 | 95.9° | 90.1° |
| N2 | C10 | C15 | C11 | 177.0° | 179.9° |
| N2 | C10 | C15 | C14 | 178.5° | 180.0° |
| C10 | N2 | C1 | O25 | 3.4° | 0.0° |
| N2 | C10 | C11 | C12 | 177.9° | 180.0° |
| N2 | C10 | C15 | H6 | 1.5° | 0.3° |
| N2 | C10 | C11 | H10 | 2.1° | 0.0° |
| C10 | C15 | C14 | H6 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.9° | 0.0° |
| C15 | C10 | C11 | C12 | 1.2° | 0.0° |
| C10 | C15 | C14 | H7 | 179.1° | 180.0° |
| C15 | C10 | C11 | H10 | 178.8° | 180.0° |
| C14 | C15 | C10 | C11 | 1.4° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C15 | H6 | 178.5° | 179.8° |
| C10 | C11 | C12 | H9 | 179.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 179.1° | 179.7° |
| C14 | C13 | C12 | H9 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 179.9° | 179.9° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| C13 | C12 | C11 | H10 | 179.6° | 180.0° |
| H2 | C21 | C22 | H17 | 0.0° | 0.2° |
| H6 | C15 | C14 | H7 | 0.9° | 0.3° |
| H7 | C14 | C13 | H8 | 0.1° | 0.0° |
| H8 | C13 | C12 | H9 | 0.1° | 0.0° |
| H9 | C12 | C11 | H10 | 0.4° | 0.1° |
| H11 | C26 | C28 | H12 | 130.0° | 22.4° |
| H11 | C26 | C28 | H13 | 2.9° | 153.9° |
| H11 | C26 | C27 | H14 | 2.8° | 154.2° |
| H11 | C26 | C27 | H15 | 130.0° | 22.5° |
| H16 | C23 | C22 | H17 | 0.3° | 0.3° |
