A1EYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O2 | sing | 1.44Å | 1.44Å | |
| O2 | C7 | sing | 1.44Å | 1.43Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C8 | C9 | sing | 1.56Å | 1.56Å | |
| C6 | C9 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | O3 | sing | 1.44Å | 1.44Å | |
| O3 | C11 | sing | 1.44Å | 1.43Å | |
| C8 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| O4 | C14 | sing | 1.36Å | 1.36Å | |
| C15 | O4 | sing | 1.43Å | 1.43Å | |
| C14 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O5 | sing | 1.36Å | 1.37Å | |
| O5 | C17 | sing | 1.43Å | 1.42Å | |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.3° | 117.0° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C1 | C2 | 115.5° | 120.1° |
| O | C1 | C21 | 124.6° | 120.1° |
| C1 | C2 | O1 | 115.4° | 120.1° |
| C1 | C2 | C4 | 119.9° | 119.9° |
| C2 | C1 | C21 | 119.9° | 119.8° |
| C2 | O1 | C3 | 117.5° | 117.0° |
| O1 | C2 | C4 | 124.7° | 120.0° |
| O1 | C3 | H7 | 109.5° | 109.5° |
| O1 | C3 | H8 | 109.4° | 109.5° |
| O1 | C3 | H9 | 109.5° | 109.5° |
| C2 | C4 | C5 | 120.2° | 120.0° |
| C2 | C4 | H10 | 119.9° | 120.1° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | C20 | 119.2° | 120.1° |
| C5 | C4 | H10 | 119.9° | 120.0° |
| C5 | C6 | O2 | 109.9° | 109.9° |
| C5 | C6 | C9 | 116.3° | 109.9° |
| C6 | C5 | C20 | 120.4° | 119.9° |
| C5 | C6 | H | 108.3° | 109.8° |
| C6 | O2 | C7 | 106.4° | 106.9° |
| O2 | C6 | C9 | 105.2° | 107.4° |
| O2 | C6 | H | 109.2° | 109.8° |
| O2 | C7 | C8 | 105.2° | 103.9° |
| O2 | C7 | H11 | 110.5° | 110.5° |
| O2 | C7 | H12 | 110.5° | 110.5° |
| C7 | C8 | C9 | 103.4° | 102.2° |
| C7 | C8 | C11 | 114.6° | 108.8° |
| C8 | C7 | H11 | 110.5° | 110.5° |
| C8 | C7 | H12 | 110.5° | 110.6° |
| C7 | C8 | H1 | 111.6° | 113.3° |
| C8 | C9 | C6 | 104.3° | 104.1° |
| C8 | C9 | C10 | 104.1° | 102.2° |
| C9 | C8 | C11 | 104.2° | 104.1° |
| C9 | C8 | H1 | 111.1° | 113.5° |
| C8 | C9 | H2 | 110.9° | 113.6° |
| C6 | C9 | C10 | 114.7° | 108.7° |
| C9 | C6 | H | 107.9° | 110.0° |
| C6 | C9 | H2 | 111.2° | 113.3° |
| C9 | C10 | O3 | 106.3° | 103.9° |
| C9 | C10 | H13 | 110.3° | 110.6° |
| C9 | C10 | H14 | 110.3° | 110.7° |
| C10 | C9 | H2 | 111.3° | 114.0° |
| C10 | O3 | C11 | 107.2° | 106.9° |
| O3 | C10 | H13 | 110.3° | 110.5° |
| O3 | C10 | H14 | 110.3° | 110.5° |
| O3 | C11 | C8 | 104.9° | 107.4° |
| O3 | C11 | C12 | 110.5° | 109.8° |
| O3 | C11 | H3 | 109.1° | 109.8° |
| C8 | C11 | C12 | 116.1° | 109.8° |
| C8 | C11 | H3 | 107.9° | 110.0° |
| C11 | C8 | H1 | 111.4° | 113.9° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | C19 | 120.8° | 119.9° |
| C12 | C11 | H3 | 108.2° | 109.9° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | C19 | 119.2° | 120.2° |
| C12 | C13 | H15 | 119.8° | 120.0° |
| C13 | C14 | O4 | 124.6° | 120.1° |
| C13 | C14 | C16 | 119.8° | 119.8° |
| C14 | C13 | H15 | 119.8° | 120.0° |
| C14 | O4 | C15 | 117.4° | 117.0° |
| O4 | C14 | C16 | 115.6° | 120.1° |
| O4 | C15 | H16 | 109.5° | 109.5° |
| O4 | C15 | H17 | 109.4° | 109.5° |
| O4 | C15 | H18 | 109.5° | 109.4° |
| C14 | C16 | O5 | 115.4° | 120.1° |
| C14 | C16 | C18 | 119.9° | 119.9° |
| C16 | O5 | C17 | 117.4° | 117.0° |
| O5 | C16 | C18 | 124.7° | 120.1° |
| O5 | C17 | H19 | 109.5° | 109.5° |
| O5 | C17 | H20 | 109.5° | 109.5° |
| O5 | C17 | H21 | 109.5° | 109.5° |
| C16 | C18 | C19 | 119.4° | 120.0° |
| C16 | C18 | H22 | 120.3° | 120.0° |
| C18 | C19 | C12 | 121.2° | 120.1° |
| C19 | C18 | H22 | 120.3° | 120.0° |
| C18 | C19 | H23 | 119.4° | 120.0° |
| C12 | C19 | H23 | 119.4° | 119.9° |
| C5 | C20 | C21 | 121.3° | 120.1° |
| C5 | C20 | H24 | 119.4° | 119.9° |
| C20 | C21 | C1 | 119.4° | 120.0° |
| C21 | C20 | H24 | 119.3° | 119.9° |
| C20 | C21 | H25 | 120.3° | 120.0° |
| C1 | C21 | H25 | 120.3° | 120.0° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.4° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H21 | 109.4° | 109.4° |
| H20 | C17 | H21 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 89.7° | 180.0° |
| C | O | C1 | C21 | 86.6° | 0.3° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C1 | C2 | C21 | 176.5° | 179.8° |
| O | C1 | C2 | O1 | 7.1° | 0.2° |
| O | C1 | C2 | C4 | 174.0° | 179.7° |
| O | C1 | C21 | C20 | 174.0° | 179.8° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H5 | 60.0° | 180.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C1 | C21 | H25 | 5.9° | 0.3° |
| C1 | C2 | O1 | C4 | 178.8° | 179.9° |
| C1 | C2 | O1 | C3 | 163.5° | 180.0° |
| C1 | C2 | C4 | C5 | 0.4° | 0.0° |
| C2 | C1 | C21 | C20 | 2.1° | 0.0° |
| C1 | C2 | C4 | H10 | 179.6° | 180.0° |
| C2 | C1 | C21 | H25 | 177.9° | 179.9° |
| O1 | C2 | C4 | C5 | 178.3° | 179.9° |
| O1 | C2 | C1 | C21 | 176.4° | 179.9° |
| C2 | O1 | C3 | H7 | 180.0° | 60.0° |
| C2 | O1 | C3 | H8 | 60.0° | 60.0° |
| C2 | O1 | C3 | H9 | 60.0° | 180.0° |
| O1 | C2 | C4 | H10 | 1.7° | 0.1° |
| C3 | O1 | C2 | C4 | 17.7° | 0.1° |
| O1 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C3 | H7 | H9 | 120.0° | 120.0° |
| O1 | C3 | H8 | H9 | 120.0° | 120.0° |
| C2 | C4 | C5 | H10 | 180.0° | 180.0° |
| C2 | C4 | C5 | C6 | 173.7° | 180.0° |
| C2 | C4 | C5 | C20 | 2.0° | 0.0° |
| C4 | C2 | C1 | C21 | 2.4° | 0.1° |
| C4 | C5 | C6 | C20 | 175.6° | 179.9° |
| C4 | C5 | C6 | O2 | 162.1° | 146.4° |
| C4 | C5 | C6 | C9 | 78.6° | 95.6° |
| C4 | C5 | C20 | C21 | 2.3° | 0.1° |
| C4 | C5 | C20 | H24 | 177.7° | 180.0° |
| C4 | C5 | C6 | H | 43.0° | 25.5° |
| C5 | C6 | O2 | C9 | 125.9° | 119.5° |
| C5 | C6 | O2 | H | 118.6° | 120.9° |
| C5 | C6 | O2 | C7 | 162.5° | 147.3° |
| C5 | C6 | C9 | C8 | 140.0° | 123.8° |
| C5 | C6 | C9 | H | 121.8° | 121.0° |
| C5 | C6 | C9 | C10 | 106.8° | 127.9° |
| C6 | C5 | C20 | C21 | 173.4° | 180.0° |
| C6 | C5 | C4 | H10 | 6.3° | 0.0° |
| C6 | C5 | C20 | H24 | 6.7° | 0.1° |
| C5 | C6 | C9 | H2 | 20.5° | 0.1° |
| C6 | O2 | C7 | C8 | 40.5° | 40.0° |
| O2 | C6 | C9 | C8 | 18.1° | 4.3° |
| O2 | C6 | C9 | H | 116.4° | 119.5° |
| O2 | C6 | C9 | C10 | 131.4° | 112.7° |
| O2 | C6 | C5 | C20 | 13.5° | 33.5° |
| C6 | O2 | C7 | H11 | 78.8° | 78.6° |
| C6 | O2 | C7 | H12 | 159.8° | 158.7° |
| O2 | C6 | C9 | H2 | 101.4° | 119.5° |
| O2 | C7 | C8 | H11 | 119.3° | 118.6° |
| O2 | C7 | C8 | H12 | 119.3° | 118.6° |
| O2 | C7 | C8 | C9 | 27.1° | 35.5° |
| C7 | O2 | C6 | C9 | 36.6° | 27.9° |
| O2 | C7 | C8 | C11 | 139.8° | 145.2° |
| C7 | O2 | C6 | H | 78.9° | 91.8° |
| O2 | C7 | H11 | H12 | 121.9° | 122.7° |
| O2 | C7 | C8 | H1 | 92.4° | 87.1° |
| C7 | C8 | C9 | C11 | 120.1° | 113.2° |
| C7 | C8 | C9 | H1 | 119.8° | 122.4° |
| C7 | C8 | C9 | C6 | 5.2° | 18.6° |
| C7 | C8 | C9 | C10 | 115.3° | 94.6° |
| C7 | C8 | C11 | O3 | 87.3° | 112.7° |
| C7 | C8 | C11 | H1 | 127.9° | 127.4° |
| C7 | C8 | C11 | C12 | 150.5° | 127.9° |
| C7 | C8 | C11 | H3 | 28.9° | 6.8° |
| C8 | C7 | H11 | H12 | 122.0° | 122.8° |
| C7 | C8 | C9 | H2 | 124.9° | 142.2° |
| C8 | C9 | C6 | C10 | 113.2° | 108.3° |
| C8 | C9 | C6 | H2 | 119.5° | 123.9° |
| C8 | C9 | C10 | H2 | 119.5° | 122.9° |
| C8 | C9 | C10 | O3 | 17.0° | 35.5° |
| C9 | C8 | C11 | O3 | 25.0° | 4.3° |
| C9 | C8 | C11 | H1 | 119.8° | 124.2° |
| C9 | C8 | C11 | C12 | 97.2° | 123.7° |
| C8 | C9 | C10 | H13 | 102.5° | 83.1° |
| C8 | C9 | C10 | H14 | 136.5° | 154.2° |
| C9 | C8 | C11 | H3 | 141.2° | 115.2° |
| C8 | C9 | C6 | H | 98.3° | 115.2° |
| C9 | C8 | C7 | H11 | 92.2° | 83.1° |
| C9 | C8 | C7 | H12 | 146.4° | 154.1° |
| C6 | C9 | C10 | H2 | 127.2° | 127.4° |
| C6 | C9 | C10 | O3 | 96.3° | 145.2° |
| C6 | C9 | C8 | C11 | 125.4° | 131.8° |
| C9 | C6 | C5 | C20 | 105.8° | 84.4° |
| C6 | C9 | C10 | H13 | 144.2° | 26.6° |
| C6 | C9 | C10 | H14 | 23.2° | 96.2° |
| C6 | C9 | C8 | H1 | 114.6° | 103.8° |
| C9 | C10 | O3 | H13 | 119.5° | 118.7° |
| C9 | C10 | O3 | H14 | 119.5° | 118.8° |
| C9 | C10 | O3 | C11 | 34.4° | 40.0° |
| C10 | C9 | C8 | C11 | 4.8° | 18.6° |
| C9 | C10 | H13 | H14 | 121.5° | 122.9° |
| C10 | C9 | C6 | H | 15.0° | 6.8° |
| C10 | C9 | C8 | H1 | 124.9° | 143.0° |
| C10 | O3 | C11 | C8 | 37.4° | 27.9° |
| C10 | O3 | C11 | C12 | 88.4° | 147.3° |
| O3 | C10 | H13 | H14 | 121.5° | 122.6° |
| C10 | O3 | C11 | H3 | 152.7° | 91.8° |
| O3 | C10 | C9 | H2 | 136.5° | 87.4° |
| O3 | C11 | C8 | C12 | 122.3° | 119.4° |
| O3 | C11 | C8 | H3 | 116.2° | 119.5° |
| O3 | C11 | C12 | H3 | 119.4° | 120.9° |
| O3 | C11 | C12 | C13 | 95.9° | 146.4° |
| O3 | C11 | C12 | C19 | 83.6° | 33.8° |
| C11 | O3 | C10 | H13 | 85.1° | 78.6° |
| C11 | O3 | C10 | H14 | 153.9° | 158.8° |
| O3 | C11 | C8 | H1 | 144.8° | 119.9° |
| C8 | C11 | C12 | H3 | 121.3° | 121.2° |
| C8 | C11 | C12 | C13 | 23.3° | 95.7° |
| C8 | C11 | C12 | C19 | 157.1° | 84.2° |
| C11 | C8 | C7 | H11 | 20.5° | 26.6° |
| C11 | C8 | C7 | H12 | 100.9° | 96.2° |
| C11 | C8 | C9 | H2 | 114.9° | 104.6° |
| C11 | C12 | C13 | C19 | 179.6° | 179.8° |
| C11 | C12 | C13 | C14 | 178.9° | 180.0° |
| C11 | C12 | C19 | C18 | 179.3° | 179.7° |
| C11 | C12 | C13 | H15 | 1.1° | 0.0° |
| C11 | C12 | C19 | H23 | 0.7° | 0.0° |
| C12 | C11 | C8 | H1 | 22.6° | 0.5° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | O4 | 178.4° | 179.9° |
| C12 | C13 | C14 | C16 | 0.6° | 0.0° |
| C13 | C12 | C19 | C18 | 0.3° | 0.5° |
| C13 | C12 | C11 | H3 | 144.6° | 25.5° |
| C13 | C12 | C19 | H23 | 179.7° | 179.8° |
| C13 | C14 | O4 | C16 | 179.0° | 180.0° |
| C13 | C14 | O4 | C15 | 4.5° | 0.1° |
| C13 | C14 | C16 | O5 | 180.0° | 180.0° |
| C13 | C14 | C16 | C18 | 0.2° | 0.0° |
| C14 | C13 | C12 | C19 | 0.6° | 0.2° |
| O4 | C14 | C16 | O5 | 1.0° | 0.0° |
| O4 | C14 | C16 | C18 | 178.9° | 180.0° |
| O4 | C14 | C13 | H15 | 1.6° | 0.0° |
| C14 | O4 | C15 | H16 | 180.0° | 60.0° |
| C14 | O4 | C15 | H17 | 60.0° | 60.0° |
| C14 | O4 | C15 | H18 | 60.0° | 180.0° |
| C15 | O4 | C14 | C16 | 176.5° | 180.0° |
| O4 | C15 | H16 | H17 | 120.0° | 120.0° |
| O4 | C15 | H16 | H18 | 120.0° | 120.0° |
| O4 | C15 | H17 | H18 | 120.0° | 120.0° |
| C14 | C16 | O5 | C18 | 179.8° | 180.0° |
| C14 | C16 | O5 | C17 | 174.8° | 180.0° |
| C14 | C16 | C18 | C19 | 0.2° | 0.3° |
| C16 | C14 | C13 | H15 | 179.4° | 180.0° |
| C14 | C16 | C18 | H22 | 179.8° | 180.0° |
| O5 | C16 | C18 | C19 | 179.7° | 179.7° |
| C16 | O5 | C17 | H19 | 180.0° | 60.0° |
| C16 | O5 | C17 | H20 | 60.0° | 60.0° |
| C16 | O5 | C17 | H21 | 60.0° | 180.0° |
| O5 | C16 | C18 | H22 | 0.3° | 0.1° |
| C17 | O5 | C16 | C18 | 5.0° | 0.0° |
| O5 | C17 | H19 | H20 | 120.0° | 120.0° |
| O5 | C17 | H19 | H21 | 120.0° | 120.0° |
| O5 | C17 | H20 | H21 | 120.0° | 120.1° |
| C16 | C18 | C19 | H22 | 180.0° | 179.7° |
| C16 | C18 | C19 | C12 | 0.1° | 0.5° |
| C16 | C18 | C19 | H23 | 179.9° | 179.7° |
| C18 | C19 | C12 | H23 | 180.0° | 179.8° |
| C19 | C12 | C11 | H3 | 35.8° | 154.7° |
| C19 | C12 | C13 | H15 | 179.4° | 179.8° |
| C12 | C19 | C18 | H22 | 179.9° | 179.8° |
| C5 | C20 | C21 | H24 | 180.0° | 179.9° |
| C5 | C20 | C21 | C1 | 0.3° | 0.1° |
| C20 | C5 | C4 | H10 | 178.0° | 180.0° |
| C5 | C20 | C21 | H25 | 179.7° | 180.0° |
| C20 | C5 | C6 | H | 132.7° | 154.4° |
| C20 | C21 | C1 | H25 | 180.0° | 179.9° |
| C1 | C21 | C20 | H24 | 179.7° | 180.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H4 | C | H5 | H6 | 120.0° | 120.1° |
| H13 | C10 | C9 | H2 | 17.0° | 154.0° |
| H14 | C10 | C9 | H2 | 104.0° | 31.2° |
| H3 | C11 | C8 | H1 | 98.9° | 120.6° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
| H19 | C17 | H20 | H21 | 120.0° | 119.9° |
| H22 | C18 | C19 | H23 | 0.1° | 0.0° |
| H24 | C20 | C21 | H25 | 0.3° | 0.1° |
| H | C6 | C9 | H2 | 142.2° | 121.0° |
| H11 | C7 | C8 | H1 | 148.3° | 154.4° |
| H12 | C7 | C8 | H1 | 26.9° | 31.6° |
| H1 | C8 | C9 | H2 | 5.1° | 19.8° |
