LFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C17 | sing | 1.43Å | 1.41Å | |
| O4 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O2 | C15 | sing | 1.43Å | 1.43Å | |
| C18 | S1 | sing | 1.81Å | 1.80Å | |
| C18 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| S1 | C19 | sing | 1.81Å | 1.83Å | |
| C14 | O1 | sing | 1.43Å | 1.44Å | |
| C14 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O5 | sing | 1.36Å | 1.36Å | |
| C20 | O5 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C17 | C16 | 110.4° | 109.5° |
| O3 | C17 | C18 | 109.0° | 109.5° |
| O3 | C17 | H13 | 110.3° | 109.6° |
| C17 | O3 | H16 | 109.5° | 114.0° |
| O4 | C16 | C17 | 110.2° | 109.5° |
| O4 | C16 | C15 | 108.0° | 109.6° |
| O4 | C16 | H12 | 110.5° | 109.6° |
| C16 | O4 | H17 | 109.5° | 114.0° |
| C17 | C16 | C15 | 110.0° | 109.1° |
| C16 | C17 | C18 | 109.6° | 109.2° |
| C17 | C16 | H12 | 108.9° | 109.5° |
| C16 | C17 | H13 | 108.7° | 109.5° |
| C16 | C15 | O2 | 108.7° | 109.6° |
| C16 | C15 | C14 | 109.3° | 109.2° |
| C16 | C15 | H11 | 108.8° | 109.5° |
| C15 | C16 | H12 | 109.1° | 109.5° |
| C17 | C18 | S1 | 108.2° | 109.5° |
| C17 | C18 | O1 | 110.2° | 109.4° |
| C18 | C17 | H13 | 108.8° | 109.5° |
| C17 | C18 | H14 | 109.4° | 109.5° |
| O2 | C15 | C14 | 111.4° | 109.5° |
| O2 | C15 | H11 | 110.1° | 109.5° |
| C15 | O2 | H15 | 109.5° | 113.9° |
| S1 | C18 | O1 | 112.0° | 109.5° |
| C18 | S1 | C19 | 96.5° | 103.0° |
| S1 | C18 | H14 | 106.3° | 109.5° |
| C18 | O1 | C14 | 112.9° | 114.1° |
| O1 | C18 | H14 | 110.7° | 109.5° |
| C15 | C14 | O1 | 108.7° | 109.4° |
| C15 | C14 | C11 | 116.8° | 109.5° |
| C15 | C14 | H10 | 107.4° | 109.5° |
| C14 | C15 | H11 | 108.5° | 109.5° |
| S1 | C19 | H18 | 109.5° | 109.5° |
| S1 | C19 | H19 | 109.5° | 109.5° |
| S1 | C19 | H20 | 109.4° | 109.5° |
| O1 | C14 | C11 | 107.2° | 109.5° |
| O1 | C14 | H10 | 108.7° | 109.5° |
| C14 | C11 | C12 | 119.7° | 120.0° |
| C14 | C11 | C10 | 122.5° | 120.0° |
| C11 | C14 | H10 | 107.8° | 109.5° |
| C12 | C11 | C10 | 117.8° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C11 | C12 | H8 | 119.4° | 119.9° |
| C11 | C10 | C8 | 122.7° | 120.0° |
| C11 | C10 | H7 | 118.6° | 120.0° |
| C12 | C13 | C9 | 118.9° | 120.0° |
| C13 | C12 | H8 | 119.4° | 120.0° |
| C12 | C13 | H9 | 120.5° | 120.0° |
| C10 | C8 | C9 | 117.5° | 120.0° |
| C10 | C8 | C7 | 120.5° | 120.0° |
| C8 | C10 | H7 | 118.6° | 120.0° |
| C13 | C9 | C8 | 121.8° | 120.0° |
| C13 | C9 | CL1 | 119.5° | 120.0° |
| C9 | C13 | H9 | 120.5° | 120.0° |
| C9 | C8 | C7 | 121.9° | 120.0° |
| C8 | C9 | CL1 | 118.7° | 120.0° |
| C8 | C7 | C4 | 110.2° | 109.4° |
| C8 | C7 | H5 | 109.3° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.5° |
| C7 | C4 | C3 | 120.0° | 120.0° |
| C7 | C4 | C5 | 122.0° | 119.9° |
| C4 | C7 | H5 | 109.3° | 109.5° |
| C4 | C7 | H6 | 109.3° | 109.4° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C3 | C4 | C5 | 118.0° | 120.1° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 119.5° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| C4 | C5 | H3 | 119.1° | 120.0° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C2 | C1 | O5 | 124.7° | 120.1° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C5 | C6 | C1 | 119.3° | 119.9° |
| C6 | C5 | H3 | 119.1° | 119.9° |
| C5 | C6 | H4 | 120.3° | 120.1° |
| C6 | C1 | O5 | 116.1° | 120.1° |
| C1 | C6 | H4 | 120.3° | 120.0° |
| C1 | O5 | C20 | 120.9° | 117.0° |
| O5 | C20 | C21 | 107.4° | 109.5° |
| O5 | C20 | H21 | 110.0° | 109.5° |
| O5 | C20 | H22 | 110.0° | 109.5° |
| C21 | C20 | H21 | 110.0° | 109.5° |
| C21 | C20 | H22 | 110.0° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.6° |
| H18 | C19 | H19 | 109.4° | 109.4° |
| H18 | C19 | H20 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.5° | 109.4° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.5° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C17 | C16 | O4 | 66.0° | 63.2° |
| O3 | C17 | C16 | C18 | 120.1° | 119.9° |
| O3 | C17 | C16 | H13 | 121.1° | 120.1° |
| O3 | C17 | C16 | C15 | 174.9° | 176.9° |
| O3 | C17 | C18 | H13 | 120.4° | 120.2° |
| O3 | C17 | C18 | S1 | 59.7° | 62.5° |
| O3 | C17 | C18 | O1 | 177.5° | 177.5° |
| O3 | C17 | C16 | H12 | 55.4° | 57.0° |
| O3 | C17 | C18 | H14 | 55.7° | 57.5° |
| O4 | C16 | C17 | C15 | 119.0° | 119.9° |
| O4 | C16 | C17 | H12 | 121.4° | 120.2° |
| O4 | C16 | C15 | H12 | 120.2° | 120.3° |
| O4 | C16 | C17 | C18 | 173.9° | 176.9° |
| O4 | C16 | C15 | O2 | 62.1° | 63.2° |
| O4 | C16 | C15 | C14 | 176.1° | 176.9° |
| O4 | C16 | C15 | H11 | 57.8° | 57.0° |
| O4 | C16 | C17 | H13 | 55.0° | 57.0° |
| C17 | C16 | C15 | H12 | 119.5° | 119.8° |
| C16 | C17 | C18 | H13 | 118.7° | 119.9° |
| C17 | C16 | C15 | O2 | 177.6° | 176.9° |
| C16 | C17 | C18 | S1 | 179.4° | 177.6° |
| C16 | C17 | C18 | O1 | 56.6° | 57.6° |
| C17 | C16 | C15 | C14 | 55.8° | 57.0° |
| C17 | C16 | C15 | H11 | 62.5° | 63.0° |
| C16 | C17 | C18 | H14 | 65.3° | 62.4° |
| C16 | C17 | O3 | H16 | 180.0° | 179.9° |
| C17 | C16 | O4 | H17 | 180.0° | 60.0° |
| C15 | C16 | C17 | C18 | 54.8° | 57.0° |
| C16 | C15 | O2 | C14 | 120.5° | 119.7° |
| C16 | C15 | O2 | H11 | 119.1° | 120.2° |
| C16 | C15 | C14 | H11 | 118.5° | 119.9° |
| C16 | C15 | C14 | O1 | 58.3° | 57.6° |
| C16 | C15 | C14 | C11 | 179.7° | 177.5° |
| C16 | C15 | C14 | H10 | 59.2° | 62.3° |
| C15 | C16 | C17 | H13 | 64.0° | 63.0° |
| C16 | C15 | O2 | H15 | 180.0° | 60.2° |
| C15 | C16 | O4 | H17 | 59.7° | 179.6° |
| C17 | C18 | S1 | O1 | 121.6° | 119.9° |
| C17 | C18 | S1 | H14 | 117.4° | 120.0° |
| C17 | C18 | O1 | H14 | 121.1° | 120.0° |
| C17 | C18 | S1 | C19 | 169.8° | 170.0° |
| C17 | C18 | O1 | C14 | 62.2° | 61.2° |
| C18 | C17 | C16 | H12 | 64.7° | 62.9° |
| C18 | C17 | O3 | H16 | 59.6° | 60.3° |
| O2 | C15 | C14 | H11 | 121.3° | 120.1° |
| O2 | C15 | C14 | O1 | 178.4° | 177.6° |
| O2 | C15 | C14 | C11 | 60.2° | 62.5° |
| O2 | C15 | C14 | H10 | 61.0° | 57.6° |
| O2 | C15 | C16 | H12 | 58.1° | 57.0° |
| S1 | C18 | O1 | H14 | 118.4° | 120.0° |
| S1 | C18 | O1 | C14 | 177.3° | 178.8° |
| S1 | C18 | C17 | H13 | 60.7° | 57.7° |
| C18 | S1 | C19 | H18 | 180.0° | 60.0° |
| C18 | S1 | C19 | H19 | 60.0° | 60.0° |
| C18 | S1 | C19 | H20 | 60.0° | 179.9° |
| C18 | O1 | C14 | C15 | 62.5° | 61.2° |
| O1 | C18 | S1 | C19 | 68.6° | 70.1° |
| C18 | O1 | C14 | C11 | 170.5° | 178.8° |
| C18 | O1 | C14 | H10 | 54.2° | 58.8° |
| O1 | C18 | C17 | H13 | 62.1° | 62.3° |
| C15 | C14 | O1 | C11 | 127.1° | 120.0° |
| C15 | C14 | O1 | H10 | 116.6° | 120.0° |
| C15 | C14 | C11 | H10 | 121.0° | 120.1° |
| C15 | C14 | C11 | C12 | 157.6° | 79.9° |
| C15 | C14 | C11 | C10 | 21.8° | 100.3° |
| C14 | C15 | C16 | H12 | 63.7° | 62.9° |
| C14 | C15 | O2 | H15 | 59.5° | 179.9° |
| C19 | S1 | C18 | H14 | 52.3° | 50.0° |
| S1 | C19 | H18 | H19 | 120.0° | 120.0° |
| S1 | C19 | H18 | H20 | 120.0° | 120.1° |
| S1 | C19 | H19 | H20 | 120.0° | 120.0° |
| O1 | C14 | C11 | H10 | 116.9° | 120.0° |
| O1 | C14 | C11 | C12 | 80.2° | 40.0° |
| O1 | C14 | C11 | C10 | 100.3° | 139.8° |
| O1 | C14 | C15 | H11 | 60.2° | 62.3° |
| C14 | O1 | C18 | H14 | 59.0° | 58.8° |
| C14 | C11 | C12 | C10 | 179.5° | 179.8° |
| C14 | C11 | C12 | C13 | 179.6° | 180.0° |
| C14 | C11 | C10 | C8 | 178.5° | 179.7° |
| C14 | C11 | C10 | H7 | 1.5° | 0.2° |
| C14 | C11 | C12 | H8 | 0.4° | 0.2° |
| C11 | C14 | C15 | H11 | 61.2° | 57.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | C8 | 1.0° | 0.1° |
| C11 | C12 | C13 | C9 | 0.7° | 0.6° |
| C12 | C11 | C10 | H7 | 179.0° | 180.0° |
| C11 | C12 | C13 | H9 | 179.3° | 179.9° |
| C12 | C11 | C14 | H10 | 36.6° | 160.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C8 | H7 | 180.0° | 179.9° |
| C11 | C10 | C8 | C9 | 1.4° | 0.1° |
| C11 | C10 | C8 | C7 | 179.0° | 179.7° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C10 | C11 | C14 | H10 | 142.8° | 19.8° |
| C12 | C13 | C9 | H9 | 180.0° | 179.4° |
| C12 | C13 | C9 | C8 | 0.2° | 0.6° |
| C12 | C13 | C9 | CL1 | 179.9° | 179.4° |
| C10 | C8 | C9 | C13 | 0.8° | 0.2° |
| C10 | C8 | C9 | C7 | 177.6° | 179.8° |
| C10 | C8 | C9 | CL1 | 178.9° | 179.7° |
| C10 | C8 | C7 | C4 | 101.1° | 99.8° |
| C10 | C8 | C7 | H5 | 19.0° | 20.2° |
| C10 | C8 | C7 | H6 | 138.8° | 140.3° |
| C13 | C9 | C8 | CL1 | 179.7° | 180.0° |
| C13 | C9 | C8 | C7 | 178.3° | 179.9° |
| C9 | C13 | C12 | H8 | 179.3° | 179.7° |
| C9 | C8 | C7 | C4 | 76.4° | 80.0° |
| C9 | C8 | C7 | H5 | 163.5° | 160.0° |
| C9 | C8 | C7 | H6 | 43.7° | 39.9° |
| C9 | C8 | C10 | H7 | 178.6° | 180.0° |
| C8 | C9 | C13 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | CL1 | 1.4° | 0.1° |
| C8 | C7 | C4 | H5 | 120.1° | 119.9° |
| C8 | C7 | C4 | H6 | 120.1° | 120.0° |
| C8 | C7 | C4 | C3 | 48.6° | 90.0° |
| C8 | C7 | C4 | C5 | 131.1° | 90.0° |
| C8 | C7 | H5 | H6 | 119.7° | 120.1° |
| C7 | C8 | C10 | H7 | 1.0° | 0.1° |
| CL1 | C9 | C13 | H9 | 0.1° | 0.1° |
| C7 | C4 | C3 | C5 | 179.6° | 180.0° |
| C7 | C4 | C3 | C2 | 179.8° | 180.0° |
| C7 | C4 | C5 | C6 | 179.7° | 180.0° |
| C7 | C4 | C3 | H2 | 0.3° | 0.1° |
| C7 | C4 | C5 | H3 | 0.4° | 0.0° |
| C4 | C7 | H5 | H6 | 119.7° | 120.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C7 | H5 | 71.6° | 150.0° |
| C3 | C4 | C7 | H6 | 168.6° | 30.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | O5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C5 | C4 | C7 | H5 | 108.8° | 29.9° |
| C5 | C4 | C7 | H6 | 11.0° | 150.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | O5 | 179.7° | 179.7° |
| C2 | C1 | O5 | C20 | 18.4° | 0.3° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 179.7° |
| C5 | C6 | C1 | H4 | 180.0° | 179.8° |
| C5 | C6 | C1 | O5 | 179.8° | 179.7° |
| C6 | C1 | O5 | C20 | 161.9° | 180.0° |
| C6 | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | O5 | C20 | C21 | 158.6° | 180.0° |
| O5 | C1 | C2 | H1 | 0.1° | 0.3° |
| O5 | C1 | C6 | H4 | 0.2° | 0.0° |
| C1 | O5 | C20 | H21 | 81.7° | 60.0° |
| C1 | O5 | C20 | H22 | 38.9° | 60.0° |
| O5 | C20 | C21 | H21 | 119.7° | 120.0° |
| O5 | C20 | C21 | H22 | 119.7° | 120.0° |
| O5 | C20 | H21 | H22 | 120.9° | 120.0° |
| O5 | C20 | C21 | H23 | 180.0° | 60.0° |
| O5 | C20 | C21 | H24 | 60.0° | 60.0° |
| O5 | C20 | C21 | H25 | 60.0° | 180.0° |
| C21 | C20 | H21 | H22 | 120.9° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.1° |
| C20 | C21 | H23 | H25 | 120.0° | 119.9° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.3° |
| H8 | C12 | C13 | H9 | 0.7° | 0.3° |
| H10 | C14 | C15 | H11 | 177.7° | 177.8° |
| H11 | C15 | C16 | H12 | 178.0° | 177.2° |
| H11 | C15 | O2 | H15 | 60.9° | 59.9° |
| H12 | C16 | C17 | H13 | 176.5° | 177.2° |
| H12 | C16 | O4 | H17 | 59.5° | 60.2° |
| H13 | C17 | C18 | H14 | 176.0° | 177.7° |
| H13 | C17 | O3 | H16 | 59.9° | 59.8° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C20 | C21 | H23 | 60.3° | 179.9° |
| H21 | C20 | C21 | H24 | 179.7° | 60.0° |
| H21 | C20 | C21 | H25 | 59.7° | 60.0° |
| H22 | C20 | C21 | H23 | 60.3° | 60.0° |
| H22 | C20 | C21 | H24 | 59.7° | 180.0° |
| H22 | C20 | C21 | H25 | 179.7° | 60.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.0° |
