A1LXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | B02 | sing | 1.37Å | 1.65Å | |
| B02 | O03 | sing | 1.37Å | 1.64Å | |
| B02 | O04 | sing | 1.38Å | 1.50Å | |
| B02 | C18 | sing | 1.56Å | 1.63Å | |
| O04 | C05 | sing | 1.44Å | 1.28Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C12 | sing | 1.51Å | 1.61Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.47Å | 1.54Å | |
| C07 | C11 | doub | 1.33Å | 1.54Å | |
| C08 | O09 | doub | 1.22Å | 1.26Å | |
| C08 | O10 | sing | 1.35Å | 1.26Å | |
| C12 | C13 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.38Å | |
| C13 | C15 | sing | 1.39Å | 1.31Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.20Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.24Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C18 | sing | 1.39Å | 1.75Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | B02 | O03 | 112.2° | 110.3° |
| O01 | B02 | O04 | 110.7° | 110.1° |
| O01 | B02 | C18 | 105.6° | 110.1° |
| B02 | O01 | H1 | 109.5° | 114.0° |
| O03 | B02 | O04 | 111.4° | 110.2° |
| O03 | B02 | C18 | 110.3° | 110.1° |
| B02 | O03 | H2 | 109.5° | 114.0° |
| O04 | B02 | C18 | 106.3° | 106.0° |
| B02 | O04 | C05 | 125.5° | 106.0° |
| B02 | C18 | C17 | 151.9° | 133.7° |
| B02 | C18 | C12 | 95.3° | 106.2° |
| O04 | C05 | C06 | 119.0° | 110.0° |
| O04 | C05 | C12 | 101.4° | 106.5° |
| O04 | C05 | H3 | 113.6° | 110.1° |
| C06 | C05 | C12 | 103.5° | 110.1° |
| C05 | C06 | C07 | 115.8° | 109.5° |
| C06 | C05 | H3 | 109.5° | 110.1° |
| C05 | C06 | H4 | 107.8° | 109.5° |
| C05 | C06 | H5 | 107.8° | 109.5° |
| C05 | C12 | C13 | 144.3° | 133.6° |
| C12 | C05 | H3 | 108.6° | 110.1° |
| C05 | C12 | C18 | 110.7° | 106.4° |
| C06 | C07 | C08 | 112.6° | 120.0° |
| C06 | C07 | C11 | 106.4° | 120.0° |
| C07 | C06 | H4 | 107.9° | 109.5° |
| C07 | C06 | H5 | 107.9° | 109.5° |
| C08 | C07 | C11 | 109.9° | 120.0° |
| C07 | C08 | O09 | 122.4° | 120.0° |
| C07 | C08 | O10 | 118.6° | 120.0° |
| C07 | C11 | H8 | 120.0° | 120.0° |
| C07 | C11 | H9 | 120.0° | 120.0° |
| O09 | C08 | O10 | 119.0° | 120.0° |
| C08 | O10 | H7 | 109.5° | 117.0° |
| C12 | C13 | F14 | 110.0° | 120.1° |
| C12 | C13 | C15 | 126.3° | 119.8° |
| C13 | C12 | C18 | 104.9° | 120.0° |
| F14 | C13 | C15 | 123.7° | 120.1° |
| C13 | C15 | C16 | 125.0° | 120.1° |
| C13 | C15 | H12 | 117.5° | 120.0° |
| C15 | C16 | C17 | 126.0° | 120.1° |
| C16 | C15 | H12 | 117.5° | 119.9° |
| C15 | C16 | H13 | 117.0° | 119.9° |
| C16 | C17 | C18 | 125.0° | 119.9° |
| C17 | C16 | H13 | 117.0° | 120.0° |
| C16 | C17 | H14 | 117.5° | 120.1° |
| C18 | C17 | H14 | 117.5° | 120.0° |
| C17 | C18 | C12 | 112.7° | 120.1° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H8 | C11 | H9 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | B02 | O03 | O04 | 124.7° | 121.7° |
| O01 | B02 | O03 | C18 | 117.4° | 121.7° |
| O01 | B02 | O04 | C18 | 114.2° | 119.1° |
| O01 | B02 | O04 | C05 | 104.5° | 148.1° |
| O01 | B02 | C18 | C17 | 66.9° | 42.6° |
| O01 | B02 | O03 | H2 | 180.0° | 59.2° |
| O01 | B02 | C18 | C12 | 113.8° | 137.1° |
| O03 | B02 | O04 | C18 | 120.2° | 119.1° |
| O03 | B02 | O04 | C05 | 129.9° | 90.0° |
| O03 | B02 | C18 | C17 | 54.5° | 79.2° |
| O03 | B02 | O01 | H1 | 180.0° | 59.2° |
| O03 | B02 | C18 | C12 | 124.8° | 101.0° |
| B02 | O04 | C05 | C06 | 103.1° | 148.9° |
| B02 | O04 | C05 | C12 | 9.4° | 29.6° |
| O04 | B02 | C18 | C17 | 175.4° | 161.7° |
| O04 | B02 | O01 | H1 | 54.9° | 62.5° |
| O04 | B02 | O03 | H2 | 55.3° | 62.5° |
| B02 | O04 | C05 | H3 | 125.7° | 89.7° |
| O04 | B02 | C18 | C12 | 3.9° | 18.1° |
| C18 | B02 | O04 | C05 | 9.7° | 29.0° |
| B02 | C18 | C12 | C05 | 0.4° | 0.2° |
| B02 | C18 | C12 | C13 | 179.0° | 179.8° |
| B02 | C18 | C17 | C16 | 179.9° | 179.8° |
| B02 | C18 | C17 | C12 | 179.3° | 179.7° |
| C18 | B02 | O01 | H1 | 59.8° | 179.0° |
| C18 | B02 | O03 | H2 | 62.6° | 179.0° |
| B02 | C18 | C17 | H14 | 0.1° | 0.2° |
| O04 | C05 | C06 | C12 | 111.4° | 117.0° |
| O04 | C05 | C06 | H3 | 133.0° | 121.4° |
| O04 | C05 | C12 | H3 | 119.9° | 119.3° |
| O04 | C05 | C06 | C07 | 54.8° | 66.5° |
| O04 | C05 | C12 | C13 | 177.2° | 162.3° |
| O04 | C05 | C06 | H4 | 175.7° | 173.5° |
| O04 | C05 | C06 | H5 | 66.2° | 53.5° |
| O04 | C05 | C12 | C18 | 5.2° | 17.7° |
| C06 | C05 | C12 | H3 | 116.2° | 121.5° |
| C05 | C06 | C07 | H4 | 120.9° | 120.0° |
| C05 | C06 | C07 | H5 | 120.9° | 120.0° |
| C05 | C06 | C07 | C08 | 58.8° | 85.0° |
| C05 | C06 | C07 | C11 | 179.3° | 95.0° |
| C06 | C05 | C12 | C13 | 59.0° | 43.1° |
| C05 | C06 | H4 | H5 | 117.1° | 120.0° |
| C06 | C05 | C12 | C18 | 118.7° | 136.9° |
| C12 | C05 | C06 | C07 | 166.2° | 176.5° |
| C05 | C12 | C13 | C18 | 177.7° | 180.0° |
| C05 | C12 | C13 | F14 | 0.9° | 0.0° |
| C05 | C12 | C13 | C15 | 179.0° | 179.9° |
| C05 | C12 | C18 | C17 | 180.0° | 180.0° |
| C12 | C05 | C06 | H4 | 72.9° | 56.5° |
| C12 | C05 | C06 | H5 | 45.2° | 63.5° |
| C06 | C07 | C08 | C11 | 118.4° | 180.0° |
| C06 | C07 | C08 | O09 | 148.0° | 180.0° |
| C06 | C07 | C08 | O10 | 33.3° | 0.0° |
| C07 | C06 | C05 | H3 | 78.2° | 55.0° |
| C07 | C06 | H4 | H5 | 117.1° | 120.0° |
| C06 | C07 | C11 | H8 | 122.2° | 180.0° |
| C06 | C07 | C11 | H9 | 57.8° | 0.0° |
| C07 | C08 | O09 | O10 | 178.7° | 180.0° |
| C08 | C07 | C06 | H4 | 179.7° | 155.0° |
| C08 | C07 | C06 | H5 | 62.1° | 35.0° |
| C07 | C08 | O10 | H7 | 178.8° | 180.0° |
| C08 | C07 | C11 | H8 | 0.0° | 0.0° |
| C08 | C07 | C11 | H9 | 180.0° | 180.0° |
| C11 | C07 | C08 | O09 | 93.6° | 0.0° |
| C11 | C07 | C08 | O10 | 85.1° | 180.0° |
| C11 | C07 | C06 | H4 | 59.8° | 25.0° |
| C11 | C07 | C06 | H5 | 58.4° | 145.0° |
| C07 | C11 | H8 | H9 | 180.0° | 180.0° |
| O09 | C08 | O10 | H7 | 0.0° | 0.1° |
| C12 | C13 | F14 | C15 | 179.8° | 179.9° |
| C12 | C13 | C15 | C16 | 0.3° | 0.1° |
| C13 | C12 | C18 | C17 | 1.4° | 0.0° |
| C13 | C12 | C05 | H3 | 57.2° | 78.4° |
| C12 | C13 | C15 | H12 | 179.6° | 180.0° |
| F14 | C13 | C15 | C16 | 179.5° | 180.0° |
| F14 | C13 | C15 | H12 | 0.5° | 0.0° |
| F14 | C13 | C12 | C18 | 178.6° | 180.0° |
| C13 | C15 | C16 | H12 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 0.6° | 0.0° |
| C13 | C15 | C16 | H13 | 179.5° | 180.0° |
| C15 | C13 | C12 | C18 | 1.2° | 0.1° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H14 | 179.8° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H12 | 179.4° | 179.9° |
| C16 | C17 | C18 | C12 | 0.9° | 0.1° |
| C18 | C17 | C16 | H13 | 179.9° | 179.9° |
| H3 | C05 | C06 | H4 | 42.7° | 65.0° |
| H3 | C05 | C06 | H5 | 160.8° | 175.0° |
| H3 | C05 | C12 | C18 | 125.1° | 101.6° |
| H12 | C15 | C16 | H13 | 0.5° | 0.1° |
| H13 | C16 | C17 | H14 | 0.1° | 0.0° |
| H14 | C17 | C18 | C12 | 179.1° | 180.0° |
