A1LWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| O19 | C05 | sing | 1.36Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.35Å | Aromatic |
| C04 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| O10 | C09 | sing | 1.36Å | 1.42Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C11 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.34Å | 1.40Å | |
| C12 | C13 | sing | 1.47Å | 1.43Å | |
| C13 | C14 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| O10 | H17 | sing | 0.97Å | 0.95Å | |
| O19 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.5° | 109.5° |
| C01 | C02 | C04 | 113.7° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 105.3° | 109.5° |
| C03 | C02 | C04 | 112.4° | 109.5° |
| C03 | C02 | H4 | 105.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.4° | 109.5° |
| C02 | C04 | C05 | 116.3° | 119.9° |
| C02 | C04 | C09 | 123.7° | 119.9° |
| C04 | C02 | H4 | 105.5° | 109.5° |
| O19 | C05 | C04 | 118.7° | 119.9° |
| O19 | C05 | C06 | 120.7° | 120.0° |
| C05 | O19 | H18 | 109.5° | 114.0° |
| C05 | C04 | C09 | 119.9° | 120.2° |
| C04 | C05 | C06 | 120.6° | 120.1° |
| C04 | C09 | O10 | 121.8° | 119.9° |
| C04 | C09 | C08 | 119.4° | 120.1° |
| C05 | C06 | C07 | 119.7° | 119.9° |
| C05 | C06 | H8 | 120.1° | 120.0° |
| O10 | C09 | C08 | 118.9° | 120.0° |
| C09 | O10 | H17 | 109.5° | 113.9° |
| C09 | C08 | C07 | 120.4° | 119.9° |
| C09 | C08 | H9 | 119.8° | 120.1° |
| C06 | C07 | C08 | 120.0° | 119.8° |
| C06 | C07 | C11 | 118.9° | 120.1° |
| C07 | C06 | H8 | 120.1° | 120.1° |
| C08 | C07 | C11 | 121.1° | 120.1° |
| C07 | C08 | H9 | 119.8° | 120.0° |
| C07 | C11 | C12 | 119.5° | 120.0° |
| C07 | C11 | H10 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.2° |
| C12 | C13 | C18 | 119.5° | 120.1° |
| C13 | C12 | H11 | 119.8° | 120.0° |
| C14 | C13 | C18 | 119.6° | 119.7° |
| C13 | C14 | C15 | 120.0° | 119.8° |
| C13 | C14 | H12 | 120.0° | 120.1° |
| C13 | C18 | C17 | 120.1° | 119.8° |
| C13 | C18 | H16 | 120.0° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C15 | C14 | H12 | 120.0° | 120.1° |
| C14 | C15 | H13 | 119.9° | 119.9° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C18 | C17 | H15 | 119.9° | 119.9° |
| C17 | C18 | H16 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.4° |
| C16 | C15 | H13 | 119.9° | 119.9° |
| C15 | C16 | H14 | 120.1° | 119.8° |
| C17 | C16 | H14 | 120.0° | 119.8° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 130.8° | 120.0° |
| C01 | C02 | C03 | H4 | 114.8° | 120.0° |
| C01 | C02 | C04 | H4 | 114.9° | 120.0° |
| C01 | C02 | C04 | C05 | 128.8° | 120.0° |
| C01 | C02 | C04 | C09 | 51.3° | 60.3° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H5 | 180.0° | 60.0° |
| C01 | C02 | C03 | H6 | 60.0° | 180.0° |
| C01 | C02 | C03 | H7 | 60.0° | 60.0° |
| C03 | C02 | C04 | H4 | 114.4° | 120.0° |
| C03 | C02 | C04 | C05 | 100.6° | 120.0° |
| C03 | C02 | C04 | C09 | 79.4° | 59.7° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 179.9° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C02 | C04 | C05 | O19 | 0.1° | 0.1° |
| C02 | C04 | C05 | C09 | 180.0° | 179.7° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C02 | C04 | C09 | O10 | 0.0° | 0.0° |
| C02 | C04 | C09 | C08 | 179.8° | 179.8° |
| C04 | C02 | C01 | H1 | 49.9° | 60.0° |
| C04 | C02 | C01 | H2 | 70.1° | 180.0° |
| C04 | C02 | C01 | H3 | 169.9° | 60.0° |
| C04 | C02 | C03 | H5 | 49.2° | 60.0° |
| C04 | C02 | C03 | H6 | 169.2° | 60.0° |
| C04 | C02 | C03 | H7 | 70.8° | 180.0° |
| O19 | C05 | C04 | C06 | 179.9° | 180.0° |
| O19 | C05 | C04 | C09 | 179.9° | 179.8° |
| O19 | C05 | C06 | C07 | 179.9° | 180.0° |
| O19 | C05 | C06 | H8 | 0.1° | 0.0° |
| C05 | C04 | C09 | O10 | 180.0° | 179.7° |
| C05 | C04 | C09 | C08 | 0.2° | 0.5° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C02 | H4 | 13.8° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C04 | C05 | O19 | H18 | 180.0° | 90.0° |
| C09 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C09 | O10 | C08 | 179.9° | 179.8° |
| C04 | C09 | C08 | C07 | 0.0° | 0.5° |
| C09 | C04 | C02 | H4 | 166.2° | 179.7° |
| C04 | C09 | C08 | H9 | 180.0° | 179.7° |
| C04 | C09 | O10 | H17 | 180.0° | 90.0° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C07 | C11 | 179.8° | 180.0° |
| C06 | C05 | O19 | H18 | 0.1° | 90.0° |
| O10 | C09 | C08 | C07 | 179.9° | 179.7° |
| O10 | C09 | C08 | H9 | 0.1° | 0.1° |
| C09 | C08 | C07 | C06 | 0.2° | 0.2° |
| C09 | C08 | C07 | H9 | 180.0° | 179.8° |
| C09 | C08 | C07 | C11 | 179.8° | 179.8° |
| C08 | C09 | O10 | H17 | 0.1° | 89.7° |
| C06 | C07 | C08 | C11 | 179.6° | 180.0° |
| C06 | C07 | C11 | C12 | 40.2° | 180.0° |
| C06 | C07 | C08 | H9 | 179.8° | 179.9° |
| C06 | C07 | C11 | H10 | 139.8° | 0.0° |
| C08 | C07 | C11 | C12 | 140.2° | 0.0° |
| C08 | C07 | C06 | H8 | 179.8° | 180.0° |
| C08 | C07 | C11 | H10 | 39.8° | 180.0° |
| C07 | C11 | C12 | H10 | 180.0° | 180.0° |
| C07 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C07 | C06 | H8 | 0.2° | 0.0° |
| C11 | C07 | C08 | H9 | 0.2° | 0.1° |
| C07 | C11 | C12 | H11 | 0.1° | 0.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 151.0° | 180.0° |
| C11 | C12 | C13 | C18 | 28.9° | 0.3° |
| C12 | C13 | C14 | C18 | 179.9° | 179.8° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C18 | C17 | 179.9° | 179.7° |
| C13 | C12 | C11 | H10 | 0.1° | 0.0° |
| C12 | C13 | C14 | H12 | 0.1° | 0.0° |
| C12 | C13 | C18 | H16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | H11 | 29.0° | 0.0° |
| C13 | C14 | C15 | H13 | 179.7° | 179.9° |
| C14 | C13 | C18 | H16 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C18 | C17 | H16 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.2° | 0.5° |
| C18 | C13 | C12 | H11 | 151.1° | 179.7° |
| C18 | C13 | C14 | H12 | 179.8° | 179.8° |
| C13 | C18 | C17 | H15 | 179.8° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.2° |
| C18 | C17 | C16 | H15 | 180.0° | 179.7° |
| C18 | C17 | C16 | H14 | 179.9° | 179.7° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | H12 | 179.7° | 179.9° |
| C15 | C16 | C17 | H15 | 179.9° | 180.0° |
| C17 | C16 | C15 | H13 | 179.8° | 179.9° |
| C16 | C17 | C18 | H16 | 179.8° | 179.8° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 65.1° | 180.0° |
| H2 | C01 | C02 | H4 | 174.9° | 60.0° |
| H3 | C01 | C02 | H4 | 54.9° | 59.9° |
| H4 | C02 | C03 | H5 | 65.2° | 180.0° |
| H4 | C02 | C03 | H6 | 54.8° | 60.0° |
| H4 | C02 | C03 | H7 | 174.8° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 179.9° | 180.0° |
| H12 | C14 | C15 | H13 | 0.3° | 0.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.1° |
| H14 | C16 | C17 | H15 | 0.1° | 0.1° |
| H15 | C17 | C18 | H16 | 0.2° | 0.0° |
