A1LXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N19 | sing | 1.48Å | 1.50Å | |
| C20 | C17 | sing | 1.54Å | 1.50Å | |
| N19 | C18 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C17 | O16 | sing | 1.43Å | 1.42Å | |
| O10 | C08 | doub | 1.22Å | 1.26Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.49Å | |
| C11 | C07 | doub | 1.33Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.54Å | |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | O09 | sing | 1.35Å | 1.29Å | |
| O16 | C15 | sing | 1.36Å | 1.40Å | |
| C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C05 | sing | 1.51Å | 1.50Å | |
| C12 | C22 | doub | 1.39Å | 1.33Å | Aromatic |
| C05 | O04 | sing | 1.44Å | 1.45Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | B02 | sing | 1.56Å | 1.55Å | |
| O04 | B02 | sing | 1.38Å | 1.41Å | |
| O01 | B02 | sing | 1.37Å | 1.67Å | |
| B02 | O03 | sing | 1.37Å | 1.66Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O09 | H15 | sing | 0.97Å | 0.95Å | |
| N19 | H16 | sing | 1.01Å | 1.00Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C20 | C17 | 88.8° | 86.2° |
| C20 | N19 | C18 | 91.0° | 90.8° |
| N19 | C20 | H8 | 114.4° | 113.8° |
| N19 | C20 | H9 | 114.4° | 113.8° |
| C20 | N19 | H16 | 113.9° | 111.0° |
| C20 | C17 | C18 | 91.2° | 86.3° |
| C20 | C17 | O16 | 115.8° | 113.7° |
| C20 | C17 | H5 | 112.6° | 113.8° |
| C17 | C20 | H8 | 114.4° | 113.8° |
| C17 | C20 | H9 | 114.4° | 113.7° |
| N19 | C18 | C17 | 88.9° | 86.2° |
| N19 | C18 | H6 | 114.3° | 113.8° |
| N19 | C18 | H7 | 114.3° | 113.9° |
| C18 | N19 | H16 | 113.8° | 111.0° |
| C18 | C17 | O16 | 108.6° | 113.8° |
| C18 | C17 | H5 | 112.6° | 113.7° |
| C17 | C18 | H6 | 114.3° | 113.7° |
| C17 | C18 | H7 | 114.3° | 113.7° |
| C17 | O16 | C15 | 117.7° | 117.0° |
| O16 | C17 | H5 | 113.9° | 113.0° |
| O10 | C08 | C07 | 116.6° | 120.0° |
| O10 | C08 | O09 | 121.3° | 120.0° |
| C07 | C06 | C05 | 111.4° | 109.5° |
| C06 | C07 | C11 | 118.7° | 120.0° |
| C06 | C07 | C08 | 117.8° | 120.0° |
| C07 | C06 | H13 | 109.0° | 109.5° |
| C07 | C06 | H14 | 109.0° | 109.5° |
| C06 | C05 | C12 | 105.5° | 110.1° |
| C06 | C05 | O04 | 109.0° | 110.0° |
| C06 | C05 | H12 | 111.7° | 110.1° |
| C05 | C06 | H13 | 109.0° | 109.5° |
| C05 | C06 | H14 | 109.0° | 109.5° |
| C11 | C07 | C08 | 123.5° | 120.0° |
| C07 | C11 | H1 | 120.0° | 120.0° |
| C07 | C11 | H2 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C14 | C13 | C12 | 121.0° | 119.9° |
| C14 | C13 | H3 | 119.5° | 120.1° |
| C13 | C14 | H4 | 120.2° | 119.9° |
| C14 | C15 | O16 | 120.5° | 120.1° |
| C14 | C15 | C21 | 118.9° | 120.0° |
| C15 | C14 | H4 | 120.1° | 120.0° |
| C07 | C08 | O09 | 122.1° | 120.0° |
| C13 | C12 | C05 | 131.0° | 133.5° |
| C13 | C12 | C22 | 119.9° | 120.1° |
| C12 | C13 | H3 | 119.5° | 120.0° |
| C08 | O09 | H15 | 109.5° | 117.0° |
| O16 | C15 | C21 | 120.6° | 120.0° |
| C15 | C21 | C22 | 121.4° | 119.8° |
| C15 | C21 | H18 | 119.3° | 120.1° |
| C05 | C12 | C22 | 109.1° | 106.4° |
| C12 | C05 | O04 | 106.4° | 106.5° |
| C12 | C05 | H12 | 111.5° | 110.1° |
| C12 | C22 | C21 | 119.1° | 120.2° |
| C12 | C22 | B02 | 107.4° | 106.2° |
| C05 | O04 | B02 | 106.0° | 106.1° |
| O04 | C05 | H12 | 112.3° | 110.0° |
| C21 | C22 | B02 | 133.5° | 133.6° |
| C22 | C21 | H18 | 119.3° | 120.1° |
| C22 | B02 | O04 | 105.9° | 105.9° |
| C22 | B02 | O01 | 106.2° | 110.1° |
| C22 | B02 | O03 | 115.9° | 110.2° |
| O04 | B02 | O01 | 117.0° | 110.1° |
| O04 | B02 | O03 | 106.0° | 110.1° |
| O01 | B02 | O03 | 106.3° | 110.3° |
| B02 | O01 | H10 | 109.5° | 114.0° |
| B02 | O03 | H11 | 109.5° | 114.0° |
| H1 | C11 | H2 | 120.0° | 120.0° |
| H6 | C18 | H7 | 109.5° | 113.0° |
| H8 | C20 | H9 | 109.5° | 113.0° |
| H13 | C06 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C20 | C17 | H8 | 116.3° | 114.3° |
| N19 | C20 | C17 | H9 | 116.3° | 114.3° |
| C20 | N19 | C18 | H16 | 116.8° | 112.9° |
| N19 | C20 | C17 | C18 | 2.1° | 23.7° |
| N19 | C20 | C17 | O16 | 113.5° | 138.1° |
| N19 | C20 | C17 | H5 | 113.1° | 90.6° |
| C20 | N19 | C18 | H6 | 114.2° | 139.0° |
| C20 | N19 | C18 | H7 | 118.4° | 89.6° |
| N19 | C20 | H8 | H9 | 129.8° | 131.7° |
| C20 | C17 | C18 | O16 | 117.8° | 114.4° |
| C20 | C17 | C18 | H5 | 115.2° | 114.4° |
| C20 | C17 | O16 | H5 | 132.9° | 131.7° |
| C20 | C17 | O16 | C15 | 113.9° | 105.3° |
| C20 | C17 | C18 | H6 | 114.2° | 138.1° |
| C20 | C17 | C18 | H7 | 118.4° | 90.7° |
| C17 | C20 | H8 | H9 | 129.8° | 131.7° |
| C17 | C20 | N19 | H16 | 118.9° | 137.6° |
| N19 | C18 | C17 | H6 | 116.3° | 114.3° |
| N19 | C18 | C17 | H7 | 116.3° | 114.5° |
| N19 | C18 | C17 | O16 | 119.9° | 138.1° |
| N19 | C18 | C17 | H5 | 113.1° | 90.7° |
| N19 | C18 | H6 | H7 | 129.8° | 131.9° |
| C18 | N19 | C20 | H8 | 118.4° | 89.6° |
| C18 | N19 | C20 | H9 | 114.2° | 139.0° |
| C18 | C17 | O16 | H5 | 126.3° | 131.6° |
| C18 | C17 | O16 | C15 | 145.3° | 158.0° |
| C17 | C18 | H6 | H7 | 129.8° | 131.6° |
| C18 | C17 | C20 | H8 | 118.4° | 90.6° |
| C18 | C17 | C20 | H9 | 114.2° | 138.0° |
| C17 | C18 | N19 | H16 | 118.9° | 137.6° |
| C17 | O16 | C15 | C14 | 26.7° | 174.1° |
| C17 | O16 | C15 | C21 | 153.9° | 5.9° |
| O16 | C17 | C18 | H6 | 3.5° | 107.6° |
| O16 | C17 | C18 | H7 | 123.8° | 23.6° |
| O16 | C17 | C20 | H8 | 130.2° | 23.8° |
| O16 | C17 | C20 | H9 | 2.9° | 107.6° |
| O10 | C08 | C07 | C06 | 160.6° | 179.9° |
| O10 | C08 | C07 | C11 | 18.8° | 0.0° |
| O10 | C08 | C07 | O09 | 179.3° | 180.0° |
| O10 | C08 | O09 | H15 | 0.0° | 0.0° |
| C07 | C06 | C05 | H13 | 120.3° | 120.0° |
| C07 | C06 | C05 | H14 | 120.3° | 120.0° |
| C06 | C07 | C11 | C08 | 179.4° | 180.0° |
| C06 | C07 | C08 | O09 | 18.6° | 0.0° |
| C07 | C06 | C05 | C12 | 166.1° | 175.0° |
| C07 | C06 | C05 | O04 | 80.0° | 67.9° |
| C06 | C07 | C11 | H1 | 179.4° | 180.0° |
| C06 | C07 | C11 | H2 | 0.6° | 0.2° |
| C07 | C06 | C05 | H12 | 44.7° | 53.5° |
| C07 | C06 | H13 | H14 | 119.1° | 120.0° |
| C05 | C06 | C07 | C11 | 90.0° | 95.0° |
| C05 | C06 | C07 | C08 | 90.6° | 85.0° |
| C06 | C05 | C12 | C13 | 47.8° | 43.3° |
| C06 | C05 | C12 | O04 | 115.8° | 119.2° |
| C06 | C05 | C12 | H12 | 121.4° | 121.5° |
| C06 | C05 | C12 | C22 | 128.8° | 136.9° |
| C06 | C05 | O04 | H12 | 124.3° | 121.5° |
| C06 | C05 | O04 | B02 | 135.5° | 148.9° |
| C05 | C06 | H13 | H14 | 119.1° | 120.0° |
| C11 | C07 | C08 | O09 | 161.9° | 180.0° |
| C07 | C11 | H1 | H2 | 180.0° | 179.8° |
| C11 | C07 | C06 | H13 | 149.7° | 25.0° |
| C11 | C07 | C06 | H14 | 30.3° | 145.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | O16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C21 | 0.4° | 0.0° |
| C14 | C13 | C12 | C05 | 177.8° | 179.9° |
| C14 | C13 | C12 | C22 | 1.5° | 0.2° |
| C15 | C14 | C13 | C12 | 1.5° | 0.0° |
| C14 | C15 | O16 | C21 | 179.5° | 180.0° |
| C14 | C15 | C21 | C22 | 0.7° | 0.3° |
| C15 | C14 | C13 | H3 | 178.5° | 180.0° |
| C14 | C15 | C21 | H18 | 179.3° | 180.0° |
| C08 | C07 | C11 | H1 | 0.0° | 0.0° |
| C08 | C07 | C11 | H2 | 180.0° | 179.8° |
| C08 | C07 | C06 | H13 | 29.7° | 155.0° |
| C08 | C07 | C06 | H14 | 149.1° | 35.0° |
| C07 | C08 | O09 | H15 | 179.2° | 180.0° |
| C13 | C12 | C05 | C22 | 176.6° | 179.7° |
| C13 | C12 | C05 | O04 | 163.6° | 162.6° |
| C13 | C12 | C22 | C21 | 0.3° | 0.5° |
| C13 | C12 | C22 | B02 | 177.8° | 180.0° |
| C12 | C13 | C14 | H4 | 178.5° | 180.0° |
| C13 | C12 | C05 | H12 | 73.6° | 78.2° |
| O16 | C15 | C21 | C22 | 178.7° | 179.7° |
| O16 | C15 | C14 | H4 | 0.2° | 0.0° |
| C15 | O16 | C17 | H5 | 19.0° | 26.4° |
| O16 | C15 | C21 | H18 | 1.3° | 0.0° |
| C15 | C21 | C22 | C12 | 0.8° | 0.6° |
| C15 | C21 | C22 | H18 | 180.0° | 179.7° |
| C15 | C21 | C22 | B02 | 178.4° | 179.9° |
| C21 | C15 | C14 | H4 | 179.6° | 179.9° |
| C12 | C05 | O04 | H12 | 122.3° | 119.3° |
| C05 | C12 | C22 | C21 | 177.4° | 179.7° |
| C05 | C12 | C22 | B02 | 0.8° | 0.2° |
| C12 | C05 | O04 | B02 | 22.1° | 29.6° |
| C05 | C12 | C13 | H3 | 2.2° | 0.1° |
| C12 | C05 | C06 | H13 | 73.7° | 55.0° |
| C12 | C05 | C06 | H14 | 45.8° | 65.0° |
| C22 | C12 | C05 | O04 | 13.1° | 17.7° |
| C12 | C22 | C21 | B02 | 177.6° | 179.3° |
| C12 | C22 | B02 | O04 | 14.7° | 18.0° |
| C12 | C22 | B02 | O01 | 139.7° | 137.1° |
| C12 | C22 | B02 | O03 | 102.5° | 101.0° |
| C22 | C12 | C13 | H3 | 178.5° | 179.8° |
| C22 | C12 | C05 | H12 | 109.7° | 101.5° |
| C12 | C22 | C21 | H18 | 179.3° | 179.8° |
| C05 | O04 | B02 | C22 | 22.3° | 29.0° |
| C05 | O04 | B02 | O01 | 140.4° | 148.1° |
| C05 | O04 | B02 | O03 | 101.3° | 90.1° |
| O04 | C05 | C06 | H13 | 40.3° | 172.0° |
| O04 | C05 | C06 | H14 | 159.7° | 52.1° |
| C21 | C22 | B02 | O04 | 163.1° | 161.3° |
| C21 | C22 | B02 | O01 | 38.1° | 42.3° |
| C21 | C22 | B02 | O03 | 79.7° | 79.6° |
| C22 | B02 | O04 | O01 | 118.0° | 119.0° |
| C22 | B02 | O04 | O03 | 123.7° | 119.1° |
| C22 | B02 | O01 | O03 | 124.0° | 121.8° |
| C22 | B02 | O01 | H10 | 180.0° | 179.0° |
| C22 | B02 | O03 | H11 | 180.0° | 179.0° |
| B02 | C22 | C21 | H18 | 1.6° | 0.5° |
| O04 | B02 | O01 | O03 | 118.1° | 121.8° |
| O04 | B02 | O01 | H10 | 62.1° | 62.5° |
| O04 | B02 | O03 | H11 | 62.8° | 62.5° |
| B02 | O04 | C05 | H12 | 100.1° | 89.6° |
| O01 | B02 | O03 | H11 | 62.3° | 59.3° |
| O03 | B02 | O01 | H10 | 56.0° | 59.3° |
| H3 | C13 | C14 | H4 | 1.5° | 0.0° |
| H5 | C17 | C18 | H6 | 130.6° | 23.7° |
| H5 | C17 | C18 | H7 | 3.3° | 154.8° |
| H5 | C17 | C20 | H8 | 3.3° | 155.0° |
| H5 | C17 | C20 | H9 | 130.6° | 23.7° |
| H6 | C18 | N19 | H16 | 2.6° | 108.1° |
| H7 | C18 | N19 | H16 | 124.8° | 23.3° |
| H8 | C20 | N19 | H16 | 124.8° | 23.3° |
| H9 | C20 | N19 | H16 | 2.5° | 108.1° |
| H12 | C05 | C06 | H13 | 165.0° | 66.5° |
| H12 | C05 | C06 | H14 | 75.6° | 173.5° |






