A1LXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O20 | sing | 1.43Å | 1.40Å | |
| O20 | C19 | sing | 1.36Å | 1.40Å | |
| C19 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.56Å | |
| C06 | C05 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.42Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C07 | C11 | doub | 1.33Å | 1.33Å | |
| C07 | C08 | sing | 1.47Å | 1.51Å | |
| O15 | C14 | sing | 1.36Å | 1.39Å | |
| C05 | C12 | sing | 1.51Å | 1.52Å | |
| C05 | O04 | sing | 1.44Å | 1.43Å | |
| C14 | C24 | sing | 1.39Å | 1.35Å | Aromatic |
| C12 | C26 | doub | 1.39Å | 1.32Å | Aromatic |
| C08 | O09 | doub | 1.22Å | 1.24Å | |
| C08 | O10 | sing | 1.35Å | 1.26Å | |
| O03 | B02 | sing | 1.37Å | 1.70Å | |
| C26 | B02 | sing | 1.56Å | 1.50Å | |
| C26 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.33Å | Aromatic |
| O04 | B02 | sing | 1.38Å | 1.40Å | |
| B02 | O01 | sing | 1.37Å | 1.64Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| O01 | H10 | sing | 0.97Å | 0.95Å | |
| O03 | H11 | sing | 0.97Å | 0.95Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O20 | C19 | 116.2° | 117.0° |
| O20 | C21 | H16 | 109.5° | 109.5° |
| O20 | C21 | H17 | 109.5° | 109.5° |
| O20 | C21 | H18 | 109.5° | 109.5° |
| O20 | C19 | C22 | 120.0° | 120.0° |
| O20 | C19 | C18 | 119.9° | 120.0° |
| C22 | C19 | C18 | 120.1° | 120.0° |
| C19 | C22 | C23 | 119.0° | 120.0° |
| C19 | C22 | H6 | 120.5° | 120.0° |
| C19 | C18 | C17 | 121.0° | 120.0° |
| C19 | C18 | H5 | 119.5° | 120.0° |
| C22 | C23 | C16 | 121.1° | 120.0° |
| C23 | C22 | H6 | 120.5° | 120.0° |
| C22 | C23 | H7 | 119.4° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H4 | 119.9° | 120.0° |
| C17 | C18 | H5 | 119.5° | 120.0° |
| C23 | C16 | C17 | 118.5° | 120.0° |
| C23 | C16 | O15 | 124.2° | 120.0° |
| C16 | C23 | H7 | 119.5° | 120.0° |
| C07 | C06 | C05 | 106.7° | 109.5° |
| C06 | C07 | C11 | 121.2° | 120.0° |
| C06 | C07 | C08 | 125.1° | 120.0° |
| C07 | C06 | H13 | 110.2° | 109.5° |
| C07 | C06 | H14 | 110.1° | 109.4° |
| C06 | C05 | C12 | 118.5° | 110.1° |
| C06 | C05 | O04 | 94.8° | 109.9° |
| C06 | C05 | H12 | 111.9° | 110.0° |
| C05 | C06 | H13 | 110.2° | 109.5° |
| C05 | C06 | H14 | 110.1° | 109.5° |
| C17 | C16 | O15 | 117.3° | 120.0° |
| C16 | C17 | H4 | 119.8° | 120.0° |
| C16 | O15 | C14 | 105.6° | 118.0° |
| C14 | C13 | C12 | 115.4° | 119.8° |
| C13 | C14 | O15 | 128.5° | 120.0° |
| C13 | C14 | C24 | 122.9° | 120.0° |
| C14 | C13 | H3 | 122.3° | 120.1° |
| C13 | C12 | C05 | 139.1° | 133.5° |
| C13 | C12 | C26 | 117.5° | 120.1° |
| C12 | C13 | H3 | 122.3° | 120.2° |
| C11 | C07 | C08 | 113.6° | 120.0° |
| C07 | C11 | H1 | 120.0° | 120.0° |
| C07 | C11 | H2 | 120.0° | 120.0° |
| C07 | C08 | O09 | 121.2° | 119.9° |
| C07 | C08 | O10 | 119.2° | 120.0° |
| O15 | C14 | C24 | 108.6° | 120.0° |
| C12 | C05 | O04 | 105.9° | 106.4° |
| C05 | C12 | C26 | 103.4° | 106.3° |
| C12 | C05 | H12 | 111.6° | 110.0° |
| C05 | O04 | B02 | 104.9° | 106.0° |
| O04 | C05 | H12 | 112.9° | 110.3° |
| C14 | C24 | C25 | 119.6° | 120.0° |
| C14 | C24 | H8 | 120.2° | 120.0° |
| C12 | C26 | B02 | 112.7° | 106.2° |
| C12 | C26 | C25 | 125.3° | 120.3° |
| O09 | C08 | O10 | 119.7° | 120.0° |
| C08 | O10 | H15 | 109.5° | 117.0° |
| O03 | B02 | C26 | 100.2° | 110.1° |
| O03 | B02 | O04 | 125.2° | 110.2° |
| O03 | B02 | O01 | 109.1° | 110.2° |
| B02 | O03 | H11 | 109.5° | 114.0° |
| B02 | C26 | C25 | 121.9° | 133.5° |
| C26 | B02 | O04 | 101.8° | 105.9° |
| C26 | B02 | O01 | 108.4° | 110.1° |
| C26 | C25 | C24 | 119.2° | 119.9° |
| C26 | C25 | H9 | 120.4° | 120.0° |
| C25 | C24 | H8 | 120.2° | 120.0° |
| C24 | C25 | H9 | 120.4° | 120.1° |
| O04 | B02 | O01 | 110.2° | 110.1° |
| B02 | O01 | H10 | 109.5° | 114.0° |
| H1 | C11 | H2 | 120.0° | 120.0° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O20 | C19 | C22 | 123.1° | 180.0° |
| C21 | O20 | C19 | C18 | 58.2° | 0.2° |
| O20 | C21 | H16 | H17 | 120.0° | 120.0° |
| O20 | C21 | H16 | H18 | 120.0° | 120.1° |
| O20 | C21 | H17 | H18 | 120.0° | 120.1° |
| O20 | C19 | C22 | C18 | 178.7° | 179.8° |
| O20 | C19 | C22 | C23 | 179.3° | 180.0° |
| O20 | C19 | C18 | C17 | 179.5° | 179.7° |
| O20 | C19 | C18 | H5 | 0.5° | 0.2° |
| O20 | C19 | C22 | H6 | 0.8° | 0.2° |
| C19 | O20 | C21 | H16 | 180.0° | 59.9° |
| C19 | O20 | C21 | H17 | 60.0° | 60.0° |
| C19 | O20 | C21 | H18 | 60.0° | 180.0° |
| C19 | C22 | C23 | H6 | 180.0° | 179.8° |
| C22 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C22 | C23 | C16 | 0.3° | 0.4° |
| C22 | C19 | C18 | H5 | 179.2° | 180.0° |
| C19 | C22 | C23 | H7 | 179.7° | 180.0° |
| C18 | C19 | C22 | C23 | 0.5° | 0.2° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C19 | C18 | C17 | H4 | 179.2° | 180.0° |
| C18 | C19 | C22 | H6 | 179.5° | 180.0° |
| C22 | C23 | C16 | H7 | 180.0° | 179.6° |
| C22 | C23 | C16 | C17 | 0.3° | 0.5° |
| C22 | C23 | C16 | O15 | 178.4° | 179.8° |
| C18 | C17 | C16 | C23 | 0.5° | 0.2° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | O15 | 178.8° | 180.0° |
| C23 | C16 | C17 | O15 | 178.3° | 179.8° |
| C23 | C16 | O15 | C14 | 20.9° | 90.3° |
| C23 | C16 | C17 | H4 | 179.5° | 179.8° |
| C16 | C23 | C22 | H6 | 179.7° | 179.8° |
| C07 | C06 | C05 | H13 | 119.6° | 120.0° |
| C07 | C06 | C05 | H14 | 119.5° | 120.0° |
| C06 | C07 | C11 | C08 | 178.6° | 180.0° |
| C07 | C06 | C05 | C12 | 148.2° | 175.0° |
| C07 | C06 | C05 | O04 | 37.2° | 68.1° |
| C06 | C07 | C08 | O09 | 2.4° | 180.0° |
| C06 | C07 | C08 | O10 | 175.8° | 0.0° |
| C06 | C07 | C11 | H1 | 178.6° | 179.9° |
| C06 | C07 | C11 | H2 | 1.4° | 0.3° |
| C07 | C06 | C05 | H12 | 79.8° | 53.5° |
| C07 | C06 | H13 | H14 | 121.3° | 119.9° |
| C06 | C05 | C12 | C13 | 93.7° | 43.3° |
| C05 | C06 | C07 | C11 | 64.6° | 95.0° |
| C05 | C06 | C07 | C08 | 117.0° | 85.0° |
| C06 | C05 | C12 | O04 | 104.6° | 119.0° |
| C06 | C05 | C12 | H12 | 132.2° | 121.4° |
| C06 | C05 | O04 | H12 | 116.2° | 121.5° |
| C06 | C05 | C12 | C26 | 86.6° | 136.9° |
| C06 | C05 | O04 | B02 | 88.9° | 149.0° |
| C05 | C06 | H13 | H14 | 121.3° | 120.0° |
| C17 | C16 | O15 | C14 | 161.0° | 90.0° |
| C16 | C17 | C18 | H5 | 179.3° | 180.0° |
| C17 | C16 | C23 | H7 | 179.7° | 180.0° |
| C16 | O15 | C14 | C13 | 109.1° | 0.6° |
| C16 | O15 | C14 | C24 | 70.5° | 179.4° |
| O15 | C16 | C17 | H4 | 1.2° | 0.0° |
| O15 | C16 | C23 | H7 | 1.6° | 0.2° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | O15 | C24 | 179.6° | 180.0° |
| C14 | C13 | C12 | C05 | 179.8° | 179.7° |
| C14 | C13 | C12 | C26 | 0.1° | 0.1° |
| C13 | C14 | C24 | C25 | 1.8° | 0.1° |
| C13 | C14 | C24 | H8 | 178.2° | 180.0° |
| C12 | C13 | C14 | O15 | 179.4° | 180.0° |
| C13 | C12 | C05 | C26 | 179.7° | 179.8° |
| C13 | C12 | C05 | O04 | 161.6° | 162.3° |
| C12 | C13 | C14 | C24 | 0.2° | 0.0° |
| C13 | C12 | C26 | B02 | 177.7° | 179.8° |
| C13 | C12 | C26 | C25 | 1.8° | 0.1° |
| C13 | C12 | C05 | H12 | 38.4° | 78.2° |
| C11 | C07 | C08 | O09 | 179.1° | 0.0° |
| C11 | C07 | C08 | O10 | 2.7° | 180.0° |
| C07 | C11 | H1 | H2 | 180.0° | 179.7° |
| C11 | C07 | C06 | H13 | 175.8° | 25.0° |
| C11 | C07 | C06 | H14 | 55.0° | 145.0° |
| C07 | C08 | O09 | O10 | 178.2° | 180.0° |
| C08 | C07 | C11 | H1 | 0.0° | 0.0° |
| C08 | C07 | C11 | H2 | 180.0° | 179.7° |
| C08 | C07 | C06 | H13 | 2.6° | 155.0° |
| C08 | C07 | C06 | H14 | 123.4° | 35.0° |
| C07 | C08 | O10 | H15 | 178.2° | 180.0° |
| O15 | C14 | C24 | C25 | 177.8° | 179.9° |
| O15 | C14 | C13 | H3 | 0.6° | 0.0° |
| O15 | C14 | C24 | H8 | 2.1° | 0.0° |
| C12 | C05 | O04 | H12 | 122.4° | 119.4° |
| C05 | C12 | C26 | B02 | 2.5° | 0.4° |
| C05 | C12 | C26 | C25 | 178.4° | 179.7° |
| C12 | C05 | O04 | B02 | 32.5° | 29.9° |
| C05 | C12 | C13 | H3 | 0.2° | 0.3° |
| C12 | C05 | C06 | H13 | 28.6° | 55.0° |
| C12 | C05 | C06 | H14 | 92.3° | 65.0° |
| O04 | C05 | C12 | C26 | 18.1° | 17.9° |
| C05 | O04 | B02 | O03 | 79.3° | 148.3° |
| C05 | O04 | B02 | C26 | 32.3° | 29.2° |
| C05 | O04 | B02 | O01 | 147.2° | 89.9° |
| O04 | C05 | C06 | H13 | 82.4° | 171.9° |
| O04 | C05 | C06 | H14 | 156.7° | 51.9° |
| C14 | C24 | C25 | C26 | 3.3° | 0.1° |
| C14 | C24 | C25 | H8 | 180.0° | 179.9° |
| C24 | C14 | C13 | H3 | 179.8° | 180.0° |
| C14 | C24 | C25 | H9 | 176.7° | 179.9° |
| C12 | C26 | B02 | O03 | 107.2° | 137.2° |
| C12 | C26 | B02 | C25 | 176.1° | 180.0° |
| C12 | C26 | C25 | C24 | 3.5° | 0.1° |
| C12 | C26 | B02 | O04 | 22.3° | 18.1° |
| C12 | C26 | B02 | O01 | 138.5° | 101.0° |
| C26 | C12 | C13 | H3 | 179.8° | 179.9° |
| C12 | C26 | C25 | H9 | 176.5° | 179.9° |
| C26 | C12 | C05 | H12 | 141.2° | 101.6° |
| O09 | C08 | O10 | H15 | 0.0° | 0.0° |
| O03 | B02 | C26 | O04 | 129.5° | 119.2° |
| O03 | B02 | C26 | O01 | 114.3° | 121.8° |
| O03 | B02 | C26 | C25 | 68.9° | 42.7° |
| O03 | B02 | O04 | O01 | 133.5° | 121.8° |
| O03 | B02 | O01 | H10 | 180.0° | 58.3° |
| B02 | C26 | C25 | C24 | 179.0° | 179.9° |
| C26 | B02 | O04 | O01 | 114.9° | 119.1° |
| B02 | C26 | C25 | H9 | 1.0° | 0.1° |
| C26 | B02 | O01 | H10 | 71.8° | 180.0° |
| C26 | B02 | O03 | H11 | 141.9° | 180.0° |
| C26 | C25 | C24 | H9 | 180.0° | 180.0° |
| C25 | C26 | B02 | O04 | 161.6° | 161.9° |
| C25 | C26 | B02 | O01 | 45.4° | 79.0° |
| C26 | C25 | C24 | H8 | 176.7° | 180.0° |
| O04 | B02 | O01 | H10 | 38.8° | 63.5° |
| O04 | B02 | O03 | H11 | 29.5° | 63.5° |
| B02 | O04 | C05 | H12 | 154.8° | 89.5° |
| O01 | B02 | O03 | H11 | 104.5° | 58.3° |
| H4 | C17 | C18 | H5 | 0.8° | 0.0° |
| H6 | C22 | C23 | H7 | 0.3° | 0.2° |
| H8 | C24 | C25 | H9 | 3.3° | 0.0° |
| H12 | C05 | C06 | H13 | 160.6° | 66.5° |
| H12 | C05 | C06 | H14 | 39.7° | 173.5° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
