A1L4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.18Å | |
| O15 | C14 | doub | 1.22Å | 1.19Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C21 | C16 | sing | 1.47Å | 1.51Å | |
| C02 | C03 | doub | 1.36Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C01 | sing | 1.48Å | 1.49Å | |
| C14 | C16 | sing | 1.47Å | 1.52Å | |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.32Å | |
| C13 | N08 | sing | 1.46Å | 1.45Å | |
| C04 | N08 | sing | 1.38Å | 1.31Å | |
| C04 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| N08 | C09 | sing | 1.35Å | 1.33Å | |
| C05 | N11 | sing | 1.36Å | 1.31Å | |
| C17 | C18 | sing | 1.50Å | 1.52Å | |
| C17 | O22 | sing | 1.34Å | 1.40Å | |
| C09 | O12 | doub | 1.22Å | 1.18Å | |
| C09 | C10 | sing | 1.47Å | 1.40Å | |
| N11 | C10 | doub | 1.31Å | 1.31Å | |
| C10 | O24 | sing | 1.35Å | 1.40Å | |
| O24 | C25 | sing | 1.43Å | 1.39Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | C20 | 120.7° | 121.2° |
| O23 | C21 | C16 | 118.8° | 121.1° |
| O15 | C14 | C01 | 108.4° | 120.0° |
| O15 | C14 | C16 | 122.8° | 120.0° |
| C20 | C21 | C16 | 120.5° | 117.7° |
| C21 | C20 | C19 | 109.7° | 107.8° |
| C21 | C20 | H5 | 109.4° | 110.0° |
| C21 | C20 | H6 | 109.4° | 109.4° |
| C21 | C16 | C14 | 114.5° | 119.9° |
| C21 | C16 | C17 | 119.6° | 120.1° |
| C03 | C02 | C01 | 118.0° | 120.5° |
| C02 | C03 | C04 | 118.9° | 120.3° |
| C03 | C02 | H9 | 121.0° | 119.8° |
| C02 | C03 | H10 | 120.5° | 119.8° |
| C02 | C01 | C14 | 120.3° | 119.9° |
| C02 | C01 | C06 | 123.2° | 120.2° |
| C01 | C02 | H9 | 121.0° | 119.7° |
| C20 | C19 | C18 | 108.8° | 109.3° |
| C19 | C20 | H5 | 109.4° | 109.9° |
| C19 | C20 | H6 | 109.4° | 109.8° |
| C20 | C19 | H17 | 109.7° | 109.5° |
| C20 | C19 | H18 | 109.6° | 109.5° |
| C01 | C14 | C16 | 128.8° | 120.0° |
| C14 | C01 | C06 | 116.2° | 119.9° |
| C14 | C16 | C17 | 124.7° | 119.9° |
| C03 | C04 | N08 | 119.2° | 120.0° |
| C03 | C04 | C05 | 121.5° | 120.0° |
| C04 | C03 | H10 | 120.5° | 119.9° |
| C01 | C06 | C05 | 117.8° | 119.6° |
| C01 | C06 | C07 | 122.5° | 120.2° |
| C16 | C17 | C18 | 118.8° | 122.5° |
| C16 | C17 | O22 | 120.9° | 118.8° |
| C13 | N08 | C04 | 117.5° | 120.4° |
| C13 | N08 | C09 | 122.6° | 120.4° |
| N08 | C13 | H1 | 109.5° | 109.5° |
| N08 | C13 | H2 | 109.5° | 109.5° |
| N08 | C13 | H3 | 109.5° | 109.5° |
| N08 | C04 | C05 | 119.2° | 120.0° |
| C04 | N08 | C09 | 119.8° | 119.2° |
| C04 | C05 | C06 | 120.5° | 119.5° |
| C04 | C05 | N11 | 122.3° | 120.6° |
| C19 | C18 | C17 | 110.7° | 111.1° |
| C19 | C18 | H15 | 109.2° | 109.2° |
| C19 | C18 | H16 | 109.2° | 109.1° |
| C18 | C19 | H17 | 109.6° | 109.2° |
| C18 | C19 | H18 | 109.6° | 109.8° |
| C05 | C06 | C07 | 119.7° | 120.2° |
| C06 | C05 | N11 | 117.2° | 119.9° |
| C06 | C07 | H11 | 109.5° | 109.5° |
| C06 | C07 | H12 | 109.5° | 109.5° |
| C06 | C07 | H13 | 109.4° | 109.4° |
| N08 | C09 | O12 | 119.1° | 120.4° |
| N08 | C09 | C10 | 119.8° | 119.3° |
| C05 | N11 | C10 | 119.2° | 120.9° |
| C18 | C17 | O22 | 118.2° | 118.7° |
| C17 | C18 | H15 | 109.1° | 109.2° |
| C17 | C18 | H16 | 109.2° | 109.2° |
| C17 | O22 | H19 | 109.5° | 116.9° |
| O12 | C09 | C10 | 121.0° | 120.3° |
| C09 | C10 | N11 | 119.6° | 120.0° |
| C09 | C10 | O24 | 124.8° | 120.0° |
| N11 | C10 | O24 | 115.6° | 120.0° |
| C10 | O24 | C25 | 111.6° | 117.0° |
| O24 | C25 | C26 | 105.0° | 109.5° |
| O24 | C25 | H20 | 110.5° | 109.5° |
| O24 | C25 | H21 | 110.6° | 109.5° |
| C25 | C26 | C27 | 110.1° | 109.5° |
| C25 | C26 | H7 | 109.3° | 109.5° |
| C25 | C26 | H8 | 109.3° | 109.5° |
| C26 | C25 | H20 | 110.6° | 109.4° |
| C26 | C25 | H21 | 110.5° | 109.5° |
| C27 | C26 | H7 | 109.3° | 109.5° |
| C27 | C26 | H8 | 109.3° | 109.5° |
| C26 | C27 | H22 | 109.5° | 109.5° |
| C26 | C27 | H23 | 109.5° | 109.5° |
| C26 | C27 | H24 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.8° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.4° | 109.5° |
| H11 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.1° |
| H17 | C19 | H18 | 109.5° | 109.6° |
| H20 | C25 | H21 | 109.5° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H24 | 109.5° | 109.4° |
| H23 | C27 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | C20 | C16 | 179.7° | 179.3° |
| O23 | C21 | C20 | C19 | 153.7° | 137.3° |
| O23 | C21 | C16 | C14 | 4.1° | 11.9° |
| O23 | C21 | C16 | C17 | 172.3° | 168.1° |
| O23 | C21 | C20 | H5 | 33.6° | 17.5° |
| O23 | C21 | C20 | H6 | 86.3° | 103.2° |
| O15 | C14 | C16 | C21 | 32.7° | 114.5° |
| O15 | C14 | C01 | C02 | 95.1° | 173.8° |
| O15 | C14 | C01 | C16 | 177.2° | 180.0° |
| O15 | C14 | C01 | C06 | 78.7° | 6.3° |
| O15 | C14 | C16 | C17 | 159.8° | 65.5° |
| C21 | C20 | C19 | H5 | 120.1° | 119.9° |
| C21 | C20 | C19 | H6 | 120.0° | 119.2° |
| C20 | C21 | C16 | C14 | 176.1° | 168.7° |
| C20 | C21 | C16 | C17 | 8.0° | 11.3° |
| C21 | C20 | C19 | C18 | 52.8° | 62.8° |
| C21 | C20 | H5 | H6 | 119.9° | 120.5° |
| C21 | C20 | C19 | H17 | 67.1° | 56.7° |
| C21 | C20 | C19 | H18 | 172.7° | 176.9° |
| C16 | C21 | C20 | C19 | 26.6° | 42.0° |
| C21 | C16 | C14 | C01 | 144.2° | 65.5° |
| C21 | C16 | C14 | C17 | 167.4° | 180.0° |
| C21 | C16 | C17 | C18 | 16.9° | 0.6° |
| C21 | C16 | C17 | O22 | 179.5° | 179.7° |
| C16 | C21 | C20 | H5 | 146.6° | 161.8° |
| C16 | C21 | C20 | H6 | 93.4° | 77.4° |
| C03 | C02 | C01 | H9 | 180.0° | 179.9° |
| C03 | C02 | C01 | C14 | 175.9° | 180.0° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 2.5° | 0.1° |
| C02 | C03 | C04 | N08 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C01 | C14 | C06 | 173.9° | 179.9° |
| C02 | C01 | C14 | C16 | 82.1° | 6.2° |
| C01 | C02 | C03 | C04 | 1.2° | 0.1° |
| C02 | C01 | C06 | C05 | 2.7° | 0.0° |
| C02 | C01 | C06 | C07 | 178.3° | 180.0° |
| C01 | C02 | C03 | H10 | 178.8° | 180.0° |
| C20 | C19 | C18 | H17 | 119.9° | 119.7° |
| C20 | C19 | C18 | H18 | 119.9° | 120.1° |
| C20 | C19 | C18 | C17 | 63.0° | 53.4° |
| C19 | C20 | H5 | H6 | 119.9° | 120.9° |
| C20 | C19 | C18 | H15 | 176.8° | 67.0° |
| C20 | C19 | C18 | H16 | 57.2° | 173.8° |
| C20 | C19 | H17 | H18 | 120.3° | 120.1° |
| C01 | C14 | C16 | C17 | 23.3° | 114.5° |
| C14 | C01 | C06 | C05 | 176.4° | 180.0° |
| C14 | C01 | C06 | C07 | 4.7° | 0.0° |
| C14 | C01 | C02 | H9 | 4.1° | 0.1° |
| C16 | C14 | C01 | C06 | 104.0° | 173.8° |
| C14 | C16 | C17 | C18 | 176.3° | 179.4° |
| C14 | C16 | C17 | O22 | 12.6° | 0.3° |
| C03 | C04 | N08 | C13 | 0.0° | 0.0° |
| C03 | C04 | N08 | C05 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | N08 | C09 | 179.7° | 179.8° |
| C03 | C04 | C05 | N11 | 179.5° | 179.8° |
| C04 | C03 | C02 | H9 | 178.9° | 180.0° |
| C01 | C06 | C05 | C04 | 1.6° | 0.0° |
| C01 | C06 | C05 | C07 | 179.0° | 180.0° |
| C01 | C06 | C05 | N11 | 179.2° | 179.8° |
| C06 | C01 | C02 | H9 | 177.5° | 180.0° |
| C01 | C06 | C07 | H11 | 90.6° | 82.9° |
| C01 | C06 | C07 | H12 | 149.5° | 157.0° |
| C01 | C06 | C07 | H13 | 29.5° | 37.1° |
| C16 | C17 | C18 | C19 | 45.1° | 22.3° |
| C16 | C17 | C18 | O22 | 164.1° | 179.7° |
| C16 | C17 | C18 | H15 | 165.3° | 98.1° |
| C16 | C17 | C18 | H16 | 75.1° | 142.7° |
| C16 | C17 | O22 | H19 | 180.0° | 4.2° |
| C13 | N08 | C04 | C09 | 179.7° | 179.8° |
| C13 | N08 | C04 | C05 | 179.6° | 180.0° |
| C13 | N08 | C09 | O12 | 0.1° | 0.2° |
| C13 | N08 | C09 | C10 | 179.7° | 179.8° |
| N08 | C13 | H1 | H2 | 120.0° | 120.0° |
| N08 | C13 | H1 | H3 | 120.0° | 120.0° |
| N08 | C13 | H2 | H3 | 120.0° | 120.0° |
| N08 | C04 | C05 | C06 | 179.9° | 180.0° |
| N08 | C04 | C05 | N11 | 0.9° | 0.3° |
| C04 | N08 | C09 | O12 | 179.7° | 180.0° |
| C04 | N08 | C09 | C10 | 0.0° | 0.0° |
| C04 | N08 | C13 | H1 | 180.0° | 89.9° |
| C04 | N08 | C13 | H2 | 60.0° | 150.0° |
| C04 | N08 | C13 | H3 | 60.0° | 30.0° |
| N08 | C04 | C03 | H10 | 0.3° | 0.1° |
| C04 | C05 | C06 | N11 | 179.2° | 179.8° |
| C04 | C05 | C06 | C07 | 179.4° | 180.0° |
| C05 | C04 | N08 | C09 | 0.7° | 0.3° |
| C04 | C05 | N11 | C10 | 0.3° | 0.0° |
| C05 | C04 | C03 | H10 | 179.8° | 180.0° |
| C19 | C18 | C17 | H15 | 120.2° | 120.4° |
| C19 | C18 | C17 | H16 | 120.2° | 120.4° |
| C19 | C18 | C17 | O22 | 150.8° | 158.0° |
| C18 | C19 | C20 | H5 | 172.9° | 177.3° |
| C18 | C19 | C20 | H6 | 67.2° | 56.3° |
| C19 | C18 | H15 | H16 | 119.4° | 119.2° |
| C18 | C19 | H17 | H18 | 120.3° | 120.3° |
| C06 | C05 | N11 | C10 | 179.5° | 179.7° |
| C05 | C06 | C07 | H11 | 90.5° | 97.1° |
| C05 | C06 | C07 | H12 | 29.5° | 23.0° |
| C05 | C06 | C07 | H13 | 149.5° | 142.9° |
| C07 | C06 | C05 | N11 | 0.2° | 0.2° |
| C06 | C07 | H11 | H12 | 120.0° | 120.0° |
| C06 | C07 | H11 | H13 | 120.0° | 120.0° |
| C06 | C07 | H12 | H13 | 120.0° | 120.0° |
| N08 | C09 | O12 | C10 | 179.7° | 180.0° |
| N08 | C09 | C10 | N11 | 0.6° | 0.3° |
| N08 | C09 | C10 | O24 | 179.6° | 180.0° |
| C09 | N08 | C13 | H1 | 0.3° | 89.8° |
| C09 | N08 | C13 | H2 | 119.7° | 30.2° |
| C09 | N08 | C13 | H3 | 120.3° | 150.2° |
| C05 | N11 | C10 | C09 | 0.4° | 0.3° |
| C05 | N11 | C10 | O24 | 179.7° | 180.0° |
| C17 | C18 | H15 | H16 | 119.4° | 119.3° |
| C17 | C18 | C19 | H17 | 56.9° | 66.3° |
| C17 | C18 | C19 | H18 | 177.1° | 173.5° |
| C18 | C17 | O22 | H19 | 16.2° | 175.5° |
| O22 | C17 | C18 | H15 | 30.6° | 81.6° |
| O22 | C17 | C18 | H16 | 89.0° | 37.6° |
| O12 | C09 | C10 | N11 | 179.7° | 179.7° |
| O12 | C09 | C10 | O24 | 0.2° | 0.1° |
| C09 | C10 | N11 | O24 | 179.8° | 179.6° |
| C09 | C10 | O24 | C25 | 146.6° | 180.0° |
| N11 | C10 | O24 | C25 | 33.2° | 0.3° |
| C10 | O24 | C25 | C26 | 77.9° | 180.0° |
| C10 | O24 | C25 | H20 | 41.4° | 60.0° |
| C10 | O24 | C25 | H21 | 162.8° | 59.9° |
| O24 | C25 | C26 | H20 | 119.3° | 120.0° |
| O24 | C25 | C26 | H21 | 119.3° | 120.0° |
| O24 | C25 | C26 | C27 | 38.7° | 180.0° |
| O24 | C25 | C26 | H7 | 81.3° | 60.0° |
| O24 | C25 | C26 | H8 | 158.8° | 60.0° |
| O24 | C25 | H20 | H21 | 122.1° | 120.0° |
| C25 | C26 | C27 | H7 | 120.1° | 120.0° |
| C25 | C26 | C27 | H8 | 120.1° | 120.0° |
| C25 | C26 | H7 | H8 | 119.7° | 120.0° |
| C26 | C25 | H20 | H21 | 122.0° | 120.0° |
| C25 | C26 | C27 | H22 | 180.0° | 60.0° |
| C25 | C26 | C27 | H23 | 60.0° | 180.0° |
| C25 | C26 | C27 | H24 | 60.0° | 60.0° |
| C27 | C26 | H7 | H8 | 119.7° | 120.0° |
| C27 | C26 | C25 | H20 | 158.0° | 60.0° |
| C27 | C26 | C25 | H21 | 80.5° | 60.0° |
| C26 | C27 | H22 | H23 | 120.0° | 120.0° |
| C26 | C27 | H22 | H24 | 120.0° | 120.0° |
| C26 | C27 | H23 | H24 | 120.0° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H5 | C20 | C19 | H17 | 53.0° | 63.2° |
| H5 | C20 | C19 | H18 | 67.3° | 57.0° |
| H6 | C20 | C19 | H17 | 172.9° | 175.9° |
| H6 | C20 | C19 | H18 | 52.6° | 64.0° |
| H7 | C26 | C25 | H20 | 37.9° | 60.1° |
| H7 | C26 | C25 | H21 | 159.4° | 180.0° |
| H7 | C26 | C27 | H22 | 59.9° | 60.0° |
| H7 | C26 | C27 | H23 | 179.9° | 60.0° |
| H7 | C26 | C27 | H24 | 60.1° | 180.0° |
| H8 | C26 | C25 | H20 | 81.9° | 180.0° |
| H8 | C26 | C25 | H21 | 39.5° | 60.0° |
| H8 | C26 | C27 | H22 | 59.9° | 180.0° |
| H8 | C26 | C27 | H23 | 60.1° | 60.0° |
| H8 | C26 | C27 | H24 | 179.9° | 60.0° |
| H9 | C02 | C03 | H10 | 1.1° | 0.1° |
| H11 | C07 | H12 | H13 | 120.0° | 120.0° |
| H15 | C18 | C19 | H17 | 63.3° | 173.3° |
| H15 | C18 | C19 | H18 | 56.9° | 53.1° |
| H16 | C18 | C19 | H17 | 177.1° | 54.1° |
| H16 | C18 | C19 | H18 | 62.7° | 66.0° |
| H22 | C27 | H23 | H24 | 120.0° | 119.9° |
