A1H6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C21 | sing | 1.43Å | 1.42Å | |
| O27 | C20 | sing | 1.43Å | 1.42Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | O25 | sing | 1.43Å | 1.42Å | |
| C24 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| C19 | O28 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| O23 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| O9 | C8 | sing | 1.33Å | 1.35Å | |
| O9 | C10 | sing | 1.35Å | 1.37Å | |
| C8 | C7 | doub | 1.36Å | 1.34Å | |
| C17 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| O29 | C16 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | C12 | sing | 1.48Å | 1.46Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O30 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C15 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| O25 | H15 | sing | 0.97Å | 0.95Å | |
| O26 | H16 | sing | 0.97Å | 0.95Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å | |
| O29 | H19 | sing | 0.97Å | 0.95Å | |
| O30 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C21 | C20 | 109.3° | 109.5° |
| O26 | C21 | C22 | 109.0° | 109.5° |
| O26 | C21 | H11 | 110.3° | 109.6° |
| C21 | O26 | H16 | 109.5° | 114.0° |
| O27 | C20 | C21 | 110.5° | 109.6° |
| O27 | C20 | C19 | 111.2° | 109.5° |
| O27 | C20 | H10 | 109.2° | 109.5° |
| C20 | O27 | H17 | 109.5° | 114.0° |
| C20 | C21 | C22 | 110.3° | 109.1° |
| C21 | C20 | C19 | 110.0° | 109.0° |
| C21 | C20 | H10 | 107.9° | 109.6° |
| C20 | C21 | H11 | 109.0° | 109.6° |
| C21 | C22 | C24 | 113.5° | 109.4° |
| C21 | C22 | O23 | 109.3° | 109.4° |
| C22 | C21 | H11 | 108.9° | 109.6° |
| C21 | C22 | H12 | 108.5° | 109.5° |
| O25 | C24 | C22 | 112.1° | 109.5° |
| O25 | C24 | H13 | 108.8° | 109.5° |
| O25 | C24 | H14 | 108.9° | 109.5° |
| C24 | O25 | H15 | 109.5° | 114.0° |
| C24 | C22 | O23 | 106.8° | 109.5° |
| C24 | C22 | H12 | 108.8° | 109.5° |
| C22 | C24 | H13 | 108.8° | 109.4° |
| C22 | C24 | H14 | 108.8° | 109.5° |
| C20 | C19 | O28 | 110.6° | 109.5° |
| C20 | C19 | C18 | 105.5° | 109.2° |
| C20 | C19 | H9 | 109.5° | 109.6° |
| C19 | C20 | H10 | 108.0° | 109.5° |
| C22 | O23 | C18 | 108.7° | 114.1° |
| O23 | C22 | H12 | 109.8° | 109.5° |
| O28 | C19 | C18 | 110.5° | 109.5° |
| O28 | C19 | H9 | 111.0° | 109.5° |
| C19 | O28 | H18 | 109.5° | 114.0° |
| C19 | C18 | O23 | 108.2° | 109.4° |
| C19 | C18 | C17 | 119.6° | 109.5° |
| C19 | C18 | H8 | 106.2° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.5° |
| O23 | C18 | C17 | 108.8° | 109.5° |
| O23 | C18 | H8 | 107.2° | 109.5° |
| C18 | C17 | C10 | 116.0° | 120.1° |
| C18 | C17 | C16 | 126.5° | 120.1° |
| C17 | C18 | H8 | 106.3° | 109.5° |
| C8 | O9 | C10 | 118.7° | 121.4° |
| O9 | C8 | C7 | 126.0° | 123.1° |
| O9 | C8 | H5 | 117.0° | 118.4° |
| O9 | C10 | C17 | 115.8° | 120.5° |
| O9 | C10 | C11 | 121.0° | 120.6° |
| C8 | C7 | C6 | 118.9° | 121.0° |
| C8 | C7 | C12 | 118.7° | 118.1° |
| C7 | C8 | H5 | 117.0° | 118.5° |
| C10 | C17 | C16 | 116.8° | 119.9° |
| C17 | C10 | C11 | 123.1° | 118.9° |
| C17 | C16 | O29 | 119.7° | 119.6° |
| C17 | C16 | C15 | 121.1° | 120.7° |
| C10 | C11 | C12 | 120.2° | 118.0° |
| C10 | C11 | C14 | 118.5° | 120.6° |
| O29 | C16 | C15 | 119.2° | 119.7° |
| C16 | O29 | H19 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C5 | C6 | C1 | 118.7° | 119.9° |
| C6 | C5 | H3 | 119.6° | 120.1° |
| C16 | C15 | C14 | 120.5° | 120.3° |
| C16 | C15 | H7 | 119.8° | 119.9° |
| C4 | C3 | O30 | 119.7° | 119.9° |
| C4 | C3 | C2 | 119.9° | 120.2° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C6 | C7 | C12 | 122.3° | 121.0° |
| C7 | C6 | C1 | 120.6° | 120.1° |
| C7 | C12 | C11 | 115.3° | 115.8° |
| C7 | C12 | O13 | 122.8° | 122.1° |
| C6 | C1 | C2 | 120.8° | 119.9° |
| C6 | C1 | H4 | 119.6° | 120.0° |
| O30 | C3 | C2 | 120.4° | 120.0° |
| C3 | O30 | H20 | 109.5° | 114.0° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C12 | C11 | C14 | 121.3° | 121.4° |
| C11 | C12 | O13 | 121.8° | 122.1° |
| C11 | C14 | C15 | 119.7° | 119.7° |
| C11 | C14 | H6 | 120.1° | 120.2° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H4 | 119.6° | 120.0° |
| C15 | C14 | H6 | 120.1° | 120.2° |
| C14 | C15 | H7 | 119.7° | 119.8° |
| H13 | C24 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C21 | C20 | O27 | 63.6° | 63.2° |
| O26 | C21 | C20 | C22 | 119.9° | 119.9° |
| O26 | C21 | C20 | H11 | 120.6° | 120.2° |
| O26 | C21 | C22 | H11 | 120.4° | 120.2° |
| O26 | C21 | C22 | C24 | 65.7° | 62.6° |
| O26 | C21 | C20 | C19 | 173.3° | 176.9° |
| O26 | C21 | C22 | O23 | 175.2° | 177.5° |
| O26 | C21 | C20 | H10 | 55.7° | 57.0° |
| O26 | C21 | C22 | H12 | 55.4° | 57.5° |
| O27 | C20 | C21 | C19 | 123.1° | 119.9° |
| O27 | C20 | C21 | H10 | 119.3° | 120.2° |
| O27 | C20 | C21 | C22 | 176.6° | 176.9° |
| O27 | C20 | C19 | H10 | 119.7° | 120.1° |
| O27 | C20 | C19 | O28 | 59.9° | 63.1° |
| O27 | C20 | C19 | C18 | 179.4° | 177.0° |
| O27 | C20 | C19 | H9 | 62.8° | 57.0° |
| O27 | C20 | C21 | H11 | 57.1° | 57.0° |
| C20 | C21 | C22 | H11 | 119.5° | 119.9° |
| C20 | C21 | C22 | C24 | 174.2° | 177.6° |
| C21 | C20 | C19 | H10 | 117.5° | 119.9° |
| C20 | C21 | C22 | O23 | 55.1° | 57.6° |
| C21 | C20 | C19 | O28 | 177.3° | 176.9° |
| C21 | C20 | C19 | C18 | 57.9° | 57.0° |
| C21 | C20 | C19 | H9 | 60.0° | 62.9° |
| C20 | C21 | C22 | H12 | 64.6° | 62.4° |
| C20 | C21 | O26 | H16 | 180.0° | 60.1° |
| C21 | C20 | O27 | H17 | 180.0° | 60.4° |
| C21 | C22 | C24 | O25 | 141.2° | 175.0° |
| C21 | C22 | C24 | O23 | 120.5° | 119.9° |
| C21 | C22 | C24 | H12 | 121.0° | 120.1° |
| C22 | C21 | C20 | C19 | 53.5° | 57.0° |
| C21 | C22 | O23 | H12 | 119.0° | 120.0° |
| C21 | C22 | O23 | C18 | 64.0° | 61.2° |
| C22 | C21 | C20 | H10 | 64.1° | 62.9° |
| C21 | C22 | C24 | H13 | 98.4° | 55.0° |
| C21 | C22 | C24 | H14 | 20.8° | 64.9° |
| C22 | C21 | O26 | H16 | 59.3° | 179.7° |
| O25 | C24 | C22 | H13 | 120.4° | 120.0° |
| O25 | C24 | C22 | H14 | 120.4° | 120.0° |
| O25 | C24 | C22 | O23 | 98.3° | 65.0° |
| O25 | C24 | C22 | H12 | 20.2° | 55.0° |
| O25 | C24 | H13 | H14 | 118.8° | 120.1° |
| C24 | C22 | O23 | H12 | 117.8° | 120.0° |
| C24 | C22 | O23 | C18 | 172.8° | 178.9° |
| C24 | C22 | C21 | H11 | 54.7° | 57.7° |
| C22 | C24 | H13 | H14 | 118.8° | 120.0° |
| C22 | C24 | O25 | H15 | 180.0° | 180.0° |
| C20 | C19 | O28 | C18 | 116.4° | 119.7° |
| C20 | C19 | O28 | H9 | 121.8° | 120.2° |
| C20 | C19 | C18 | H9 | 117.8° | 120.0° |
| C20 | C19 | C18 | O23 | 66.7° | 57.6° |
| C20 | C19 | C18 | C17 | 168.1° | 177.6° |
| C20 | C19 | C18 | H8 | 48.1° | 62.4° |
| C19 | C20 | C21 | H11 | 66.1° | 62.9° |
| C19 | C20 | O27 | H17 | 57.5° | 180.0° |
| C20 | C19 | O28 | H18 | 180.0° | 60.3° |
| C22 | O23 | C18 | C19 | 71.3° | 61.1° |
| C22 | O23 | C18 | C17 | 157.4° | 178.9° |
| C22 | O23 | C18 | H8 | 42.8° | 58.8° |
| O23 | C22 | C21 | H11 | 64.4° | 62.3° |
| O23 | C22 | C24 | H13 | 22.1° | 175.0° |
| O23 | C22 | C24 | H14 | 141.3° | 55.0° |
| O28 | C19 | C18 | H9 | 122.6° | 120.1° |
| O28 | C19 | C18 | O23 | 173.7° | 177.5° |
| O28 | C19 | C18 | C17 | 48.5° | 62.5° |
| O28 | C19 | C18 | H8 | 71.5° | 57.6° |
| O28 | C19 | C20 | H10 | 59.8° | 57.0° |
| C19 | C18 | O23 | C17 | 131.3° | 120.0° |
| C19 | C18 | O23 | H8 | 114.1° | 119.9° |
| C19 | C18 | C17 | H8 | 119.9° | 120.0° |
| C19 | C18 | C17 | C10 | 114.3° | 105.0° |
| C19 | C18 | C17 | C16 | 75.9° | 75.5° |
| C18 | C19 | C20 | H10 | 59.7° | 62.9° |
| C18 | C19 | O28 | H18 | 63.6° | 179.9° |
| O23 | C18 | C17 | H8 | 115.1° | 120.0° |
| O23 | C18 | C17 | C10 | 120.7° | 135.0° |
| O23 | C18 | C17 | C16 | 49.0° | 44.5° |
| O23 | C18 | C19 | H9 | 51.1° | 62.4° |
| C18 | O23 | C22 | H12 | 55.0° | 58.9° |
| C18 | C17 | C10 | O9 | 14.6° | 0.5° |
| C18 | C17 | C10 | C16 | 170.8° | 179.5° |
| C18 | C17 | C10 | C11 | 166.1° | 179.6° |
| C18 | C17 | C16 | O29 | 14.2° | 0.3° |
| C18 | C17 | C16 | C15 | 165.8° | 180.0° |
| C17 | C18 | C19 | H9 | 74.1° | 57.6° |
| O9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | O9 | C10 | C17 | 178.7° | 164.5° |
| C8 | O9 | C10 | C11 | 2.0° | 15.7° |
| O9 | C8 | C7 | C6 | 179.4° | 179.1° |
| O9 | C8 | C7 | C12 | 1.1° | 1.0° |
| C10 | O9 | C8 | C7 | 1.0° | 15.9° |
| O9 | C10 | C17 | C11 | 179.3° | 179.9° |
| O9 | C10 | C17 | C16 | 174.6° | 179.0° |
| O9 | C10 | C11 | C12 | 3.2° | 1.0° |
| O9 | C10 | C11 | C14 | 175.8° | 179.1° |
| C10 | O9 | C8 | H5 | 179.0° | 164.1° |
| C8 | C7 | C6 | C5 | 37.6° | 115.2° |
| C8 | C7 | C6 | C12 | 179.5° | 179.9° |
| C8 | C7 | C6 | C1 | 132.8° | 65.0° |
| C8 | C7 | C12 | C11 | 2.1° | 12.8° |
| C8 | C7 | C12 | O13 | 173.7° | 167.2° |
| C10 | C17 | C16 | O29 | 176.1° | 179.8° |
| C10 | C17 | C16 | C15 | 3.9° | 0.6° |
| C17 | C10 | C11 | C12 | 177.5° | 179.1° |
| C17 | C10 | C11 | C14 | 3.5° | 0.8° |
| C10 | C17 | C18 | H8 | 5.6° | 15.0° |
| C16 | C17 | C10 | C11 | 4.7° | 0.9° |
| C17 | C16 | O29 | C15 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 2.0° | 0.1° |
| C17 | C16 | C15 | H7 | 178.0° | 179.9° |
| C16 | C17 | C18 | H8 | 164.2° | 164.5° |
| C17 | C16 | O29 | H19 | 180.0° | 90.4° |
| C10 | C11 | C12 | C7 | 3.2° | 12.6° |
| C10 | C11 | C12 | C14 | 178.9° | 179.9° |
| C10 | C11 | C12 | O13 | 172.7° | 167.4° |
| C10 | C11 | C14 | C15 | 1.4° | 0.3° |
| C10 | C11 | C14 | H6 | 178.6° | 179.7° |
| O29 | C16 | C15 | C14 | 178.0° | 179.8° |
| O29 | C16 | C15 | H7 | 1.9° | 0.3° |
| C4 | C5 | C6 | H3 | 180.0° | 179.6° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 170.1° | 179.8° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | O30 | 176.7° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C6 | C5 | C4 | C3 | 0.2° | 0.5° |
| C5 | C6 | C7 | C1 | 170.4° | 179.8° |
| C5 | C6 | C7 | C12 | 142.9° | 64.7° |
| C5 | C6 | C1 | C2 | 0.4° | 0.2° |
| C6 | C5 | C4 | H2 | 179.9° | 179.8° |
| C5 | C6 | C1 | H4 | 179.6° | 179.8° |
| C16 | C15 | C14 | C11 | 0.7° | 0.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 179.3° | 180.0° |
| C15 | C16 | O29 | H19 | 0.0° | 90.0° |
| C4 | C3 | O30 | C2 | 176.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | O30 | H20 | 180.0° | 89.9° |
| C6 | C7 | C12 | C11 | 178.4° | 167.2° |
| C7 | C6 | C1 | C2 | 170.1° | 180.0° |
| C6 | C7 | C12 | O13 | 5.8° | 12.8° |
| C7 | C6 | C5 | H3 | 9.8° | 0.2° |
| C7 | C6 | C1 | H4 | 9.9° | 0.0° |
| C6 | C7 | C8 | H5 | 0.6° | 0.9° |
| C12 | C7 | C6 | C1 | 46.7° | 115.1° |
| C7 | C12 | C11 | O13 | 175.9° | 180.0° |
| C7 | C12 | C11 | C14 | 175.8° | 167.3° |
| C12 | C7 | C8 | H5 | 178.9° | 179.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H3 | 179.6° | 180.0° |
| O30 | C3 | C2 | C1 | 176.7° | 180.0° |
| O30 | C3 | C2 | H1 | 3.3° | 0.0° |
| O30 | C3 | C4 | H2 | 3.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | H4 | 179.9° | 179.9° |
| C2 | C3 | O30 | H20 | 3.1° | 90.0° |
| C12 | C11 | C14 | C15 | 179.7° | 179.6° |
| C12 | C11 | C14 | H6 | 0.3° | 0.4° |
| C14 | C11 | C12 | O13 | 8.4° | 12.7° |
| C11 | C14 | C15 | H6 | 180.0° | 180.0° |
| C11 | C14 | C15 | H7 | 179.4° | 179.9° |
| H1 | C2 | C1 | H4 | 0.1° | 0.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.2° |
| H6 | C14 | C15 | H7 | 0.6° | 0.0° |
| H8 | C18 | C19 | H9 | 165.9° | 177.6° |
| H9 | C19 | C20 | H10 | 177.5° | 177.1° |
| H9 | C19 | O28 | H18 | 58.2° | 59.9° |
| H10 | C20 | C21 | H11 | 176.4° | 177.2° |
| H10 | C20 | O27 | H17 | 61.5° | 59.8° |
| H11 | C21 | C22 | H12 | 175.8° | 177.7° |
| H11 | C21 | O26 | H16 | 60.2° | 60.1° |
| H12 | C22 | C24 | H13 | 140.6° | 65.0° |
| H12 | C22 | C24 | H14 | 100.2° | 175.0° |
| H13 | C24 | O25 | H15 | 59.6° | 60.0° |
| H14 | C24 | O25 | H15 | 59.6° | 60.0° |
