LE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C18 | sing | 1.43Å | 1.41Å | |
| O3 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| O5 | C20 | sing | 1.43Å | 1.42Å | |
| C17 | C21 | sing | 1.53Å | 1.49Å | |
| C17 | O2 | sing | 1.43Å | 1.44Å | |
| C20 | C16 | sing | 1.53Å | 1.53Å | |
| C21 | O6 | sing | 1.43Å | 1.40Å | |
| C16 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | 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 | |
| O6 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C18 | C19 | 110.0° | 109.5° |
| O4 | C18 | C17 | 109.9° | 109.6° |
| C18 | O4 | H6 | 109.5° | 114.1° |
| O4 | C18 | H20 | 110.0° | 109.5° |
| O3 | C19 | C18 | 111.6° | 109.5° |
| O3 | C19 | C20 | 105.6° | 109.5° |
| C19 | O3 | H8 | 109.5° | 114.0° |
| O3 | C19 | H21 | 110.7° | 109.6° |
| C18 | C19 | C20 | 110.4° | 109.0° |
| C19 | C18 | C17 | 110.4° | 109.1° |
| C19 | C18 | H20 | 108.4° | 109.6° |
| C18 | C19 | H21 | 109.2° | 109.5° |
| C19 | C20 | O5 | 110.5° | 109.5° |
| C19 | C20 | C16 | 108.7° | 109.2° |
| C20 | C19 | H21 | 109.3° | 109.6° |
| C19 | C20 | H22 | 108.2° | 109.6° |
| C18 | C17 | C21 | 113.5° | 109.4° |
| C18 | C17 | O2 | 109.2° | 109.5° |
| C18 | C17 | H19 | 108.7° | 109.5° |
| C17 | C18 | H20 | 108.1° | 109.5° |
| O5 | C20 | C16 | 111.8° | 109.5° |
| C20 | O5 | H4 | 109.5° | 114.0° |
| O5 | C20 | H22 | 109.5° | 109.5° |
| C21 | C17 | O2 | 105.8° | 109.5° |
| C17 | C21 | O6 | 110.9° | 109.5° |
| C21 | C17 | H19 | 109.5° | 109.4° |
| C17 | C21 | H23 | 109.1° | 109.5° |
| C17 | C21 | H24 | 109.1° | 109.5° |
| C17 | O2 | C16 | 111.5° | 114.1° |
| O2 | C17 | H19 | 110.1° | 109.5° |
| C20 | C16 | O2 | 109.5° | 109.4° |
| C20 | C16 | C1 | 114.4° | 109.5° |
| C20 | C16 | H18 | 107.9° | 109.5° |
| C16 | C20 | H22 | 108.0° | 109.6° |
| O6 | C21 | H23 | 109.1° | 109.5° |
| O6 | C21 | H24 | 109.1° | 109.4° |
| C21 | O6 | H25 | 109.5° | 114.0° |
| O2 | C16 | C1 | 107.3° | 109.5° |
| O2 | C16 | H18 | 109.2° | 109.5° |
| C16 | C1 | C2 | 120.0° | 120.0° |
| C16 | C1 | C6 | 121.7° | 120.0° |
| C1 | C16 | H18 | 108.4° | 109.5° |
| C2 | C1 | C6 | 118.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H9 | 119.7° | 120.0° |
| C1 | C6 | C5 | 122.2° | 120.0° |
| C1 | C6 | H5 | 118.9° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | H7 | 120.3° | 120.0° |
| C3 | C2 | H9 | 119.7° | 120.0° |
| C6 | C5 | C4 | 117.7° | 120.0° |
| C6 | C5 | C9 | 120.1° | 120.0° |
| C5 | C6 | H5 | 118.9° | 120.0° |
| C3 | C4 | C5 | 121.8° | 119.9° |
| C3 | C4 | CL1 | 119.4° | 120.0° |
| C4 | C3 | H7 | 120.2° | 120.0° |
| C4 | C5 | C9 | 122.2° | 120.0° |
| C5 | C4 | CL1 | 118.8° | 120.0° |
| C5 | C9 | C8 | 112.1° | 109.5° |
| C5 | C9 | H2 | 108.8° | 109.5° |
| C5 | C9 | H3 | 108.8° | 109.4° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | C13 | 120.9° | 119.9° |
| C8 | C9 | H2 | 108.8° | 109.5° |
| C8 | C9 | H3 | 108.8° | 109.5° |
| C8 | C7 | C10 | 121.2° | 120.1° |
| C7 | C8 | C13 | 118.3° | 120.1° |
| C8 | C7 | H1 | 119.4° | 120.0° |
| C7 | C10 | C11 | 119.7° | 119.9° |
| C10 | C7 | H1 | 119.4° | 119.9° |
| C7 | C10 | H10 | 120.1° | 120.1° |
| C8 | C13 | C12 | 121.4° | 120.0° |
| C8 | C13 | H12 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C10 | C11 | O1 | 127.0° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C12 | C13 | H12 | 119.3° | 120.0° |
| C12 | C11 | O1 | 113.5° | 120.1° |
| C11 | C12 | H11 | 120.2° | 120.1° |
| C11 | O1 | C14 | 120.0° | 117.0° |
| C15 | C14 | O1 | 107.1° | 109.5° |
| C15 | C14 | H13 | 110.1° | 109.5° |
| C15 | C14 | H14 | 110.1° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| O1 | C14 | H13 | 110.1° | 109.5° |
| O1 | C14 | H14 | 110.1° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.4° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H23 | C21 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C18 | C19 | O3 | 67.9° | 63.2° |
| O4 | C18 | C19 | C17 | 121.4° | 119.9° |
| O4 | C18 | C19 | H20 | 120.3° | 120.1° |
| O4 | C18 | C19 | C20 | 174.9° | 176.9° |
| O4 | C18 | C17 | H20 | 120.1° | 120.1° |
| O4 | C18 | C17 | C21 | 65.1° | 62.5° |
| O4 | C18 | C17 | O2 | 177.2° | 177.5° |
| O4 | C18 | C17 | H19 | 57.0° | 57.5° |
| O4 | C18 | C19 | H21 | 54.8° | 57.0° |
| O3 | C19 | C18 | C20 | 117.2° | 119.8° |
| O3 | C19 | C18 | H21 | 122.7° | 120.2° |
| O3 | C19 | C20 | H21 | 119.1° | 120.2° |
| O3 | C19 | C18 | C17 | 170.7° | 176.8° |
| O3 | C19 | C20 | O5 | 61.1° | 63.3° |
| O3 | C19 | C20 | C16 | 175.9° | 176.8° |
| O3 | C19 | C18 | H20 | 52.4° | 56.9° |
| O3 | C19 | C20 | H22 | 58.8° | 56.9° |
| C18 | C19 | C20 | H21 | 120.1° | 119.9° |
| C19 | C18 | C17 | H20 | 118.4° | 120.0° |
| C18 | C19 | C20 | O5 | 178.1° | 176.9° |
| C19 | C18 | C17 | C21 | 173.4° | 177.6° |
| C19 | C18 | C17 | O2 | 55.7° | 57.6° |
| C18 | C19 | C20 | C16 | 55.1° | 57.0° |
| C19 | C18 | O4 | H6 | 180.0° | 60.3° |
| C18 | C19 | O3 | H8 | 180.0° | 60.0° |
| C19 | C18 | C17 | H19 | 64.5° | 62.4° |
| C18 | C19 | C20 | H22 | 62.0° | 63.0° |
| C20 | C19 | C18 | C17 | 53.5° | 57.0° |
| C19 | C20 | O5 | C16 | 121.2° | 119.7° |
| C19 | C20 | O5 | H22 | 119.1° | 120.2° |
| C19 | C20 | C16 | H22 | 117.2° | 120.0° |
| C19 | C20 | C16 | O2 | 60.2° | 57.6° |
| C19 | C20 | C16 | C1 | 179.3° | 177.6° |
| C19 | C20 | O5 | H4 | 180.0° | 60.0° |
| C20 | C19 | O3 | H8 | 60.0° | 179.5° |
| C19 | C20 | C16 | H18 | 58.5° | 62.3° |
| C20 | C19 | C18 | H20 | 64.7° | 63.0° |
| C18 | C17 | C21 | O2 | 119.7° | 120.0° |
| C18 | C17 | C21 | H19 | 121.7° | 120.0° |
| C18 | C17 | O2 | H19 | 119.3° | 120.1° |
| C18 | C17 | C21 | O6 | 176.0° | 175.0° |
| C18 | C17 | O2 | C16 | 62.3° | 61.2° |
| C17 | C18 | O4 | H6 | 58.3° | 180.0° |
| C17 | C18 | C19 | H21 | 66.7° | 63.0° |
| C18 | C17 | C21 | H23 | 63.7° | 55.0° |
| C18 | C17 | C21 | H24 | 55.8° | 65.0° |
| O5 | C20 | C16 | H22 | 120.5° | 120.1° |
| O5 | C20 | C16 | O2 | 177.6° | 177.5° |
| O5 | C20 | C16 | C1 | 57.1° | 62.5° |
| O5 | C20 | C16 | H18 | 63.7° | 57.6° |
| O5 | C20 | C19 | H21 | 58.0° | 57.0° |
| C21 | C17 | O2 | H19 | 118.2° | 120.0° |
| C17 | C21 | O6 | H23 | 120.2° | 120.0° |
| C17 | C21 | O6 | H24 | 120.2° | 120.0° |
| C21 | C17 | O2 | C16 | 175.2° | 178.9° |
| C21 | C17 | C18 | H20 | 55.0° | 57.7° |
| C17 | C21 | H23 | H24 | 119.3° | 120.1° |
| C17 | C21 | O6 | H25 | 180.0° | 179.9° |
| C17 | O2 | C16 | C20 | 65.2° | 61.1° |
| O2 | C17 | C21 | O6 | 56.3° | 65.0° |
| C17 | O2 | C16 | C1 | 170.1° | 178.9° |
| C17 | O2 | C16 | H18 | 52.8° | 58.9° |
| O2 | C17 | C18 | H20 | 62.7° | 62.3° |
| O2 | C17 | C21 | H23 | 176.5° | 175.0° |
| O2 | C17 | C21 | H24 | 63.9° | 55.0° |
| C20 | C16 | O2 | C1 | 124.7° | 120.0° |
| C20 | C16 | O2 | H18 | 118.0° | 120.0° |
| C20 | C16 | C1 | H18 | 120.5° | 120.0° |
| C20 | C16 | C1 | C2 | 146.0° | 80.0° |
| C20 | C16 | C1 | C6 | 33.8° | 100.4° |
| C16 | C20 | O5 | H4 | 58.8° | 179.7° |
| C16 | C20 | C19 | H21 | 65.0° | 62.9° |
| O6 | C21 | C17 | H19 | 62.3° | 55.0° |
| O6 | C21 | H23 | H24 | 119.3° | 119.9° |
| O2 | C16 | C1 | H18 | 117.9° | 120.0° |
| O2 | C16 | C1 | C2 | 92.4° | 40.0° |
| O2 | C16 | C1 | C6 | 87.9° | 139.7° |
| C16 | O2 | C17 | H19 | 57.0° | 58.9° |
| O2 | C16 | C20 | H22 | 57.0° | 62.3° |
| C16 | C1 | C2 | C6 | 179.8° | 179.7° |
| C16 | C1 | C2 | C3 | 179.8° | 179.7° |
| C16 | C1 | C6 | C5 | 179.1° | 179.7° |
| C16 | C1 | C6 | H5 | 0.9° | 0.3° |
| C16 | C1 | C2 | H9 | 0.1° | 0.3° |
| C1 | C16 | C20 | H22 | 63.5° | 57.6° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | H5 | 179.3° | 180.0° |
| C1 | C2 | C3 | H7 | 179.9° | 180.0° |
| C2 | C1 | C16 | H18 | 25.5° | 160.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | C9 | 179.8° | 180.0° |
| C6 | C1 | C2 | H9 | 179.9° | 180.0° |
| C6 | C1 | C16 | H18 | 154.3° | 19.7° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | CL1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C6 | C5 | C4 | C9 | 179.0° | 180.0° |
| C6 | C5 | C4 | CL1 | 179.4° | 180.0° |
| C6 | C5 | C9 | C8 | 101.4° | 100.0° |
| C6 | C5 | C9 | H2 | 19.0° | 20.1° |
| C6 | C5 | C9 | H3 | 138.2° | 140.0° |
| C3 | C4 | C5 | CL1 | 179.5° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C4 | C3 | C2 | H9 | 179.8° | 180.0° |
| C4 | C5 | C9 | C8 | 77.6° | 80.0° |
| C4 | C5 | C9 | H2 | 162.0° | 160.0° |
| C4 | C5 | C9 | H3 | 42.8° | 40.0° |
| C4 | C5 | C6 | H5 | 178.7° | 180.0° |
| C5 | C4 | C3 | H7 | 179.5° | 180.0° |
| C9 | C5 | C4 | CL1 | 0.4° | 0.0° |
| C5 | C9 | C8 | H2 | 120.4° | 120.0° |
| C5 | C9 | C8 | H3 | 120.4° | 119.9° |
| C5 | C9 | C8 | C7 | 57.1° | 90.0° |
| C5 | C9 | C8 | C13 | 123.5° | 90.0° |
| C5 | C9 | H2 | H3 | 118.8° | 119.9° |
| C9 | C5 | C6 | H5 | 0.3° | 0.0° |
| CL1 | C4 | C3 | H7 | 0.0° | 0.0° |
| C9 | C8 | C7 | C13 | 179.5° | 180.0° |
| C9 | C8 | C7 | C10 | 179.4° | 180.0° |
| C9 | C8 | C13 | C12 | 179.3° | 180.0° |
| C9 | C8 | C7 | H1 | 0.6° | 0.3° |
| C8 | C9 | H2 | H3 | 118.8° | 120.0° |
| C9 | C8 | C13 | H12 | 0.7° | 0.0° |
| C8 | C7 | C10 | H1 | 180.0° | 179.7° |
| C8 | C7 | C10 | C11 | 0.3° | 0.0° |
| C7 | C8 | C13 | C12 | 0.2° | 0.0° |
| C7 | C8 | C9 | H2 | 63.3° | 150.0° |
| C7 | C8 | C9 | H3 | 177.4° | 29.9° |
| C8 | C7 | C10 | H10 | 179.7° | 179.9° |
| C7 | C8 | C13 | H12 | 179.8° | 180.0° |
| C10 | C7 | C8 | C13 | 0.1° | 0.0° |
| C7 | C10 | C11 | H10 | 180.0° | 180.0° |
| C7 | C10 | C11 | C12 | 0.5° | 0.0° |
| C7 | C10 | C11 | O1 | 179.5° | 180.0° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C8 | C7 | H1 | 179.9° | 179.7° |
| C13 | C8 | C9 | H2 | 116.2° | 30.0° |
| C13 | C8 | C9 | H3 | 3.1° | 150.0° |
| C8 | C13 | C12 | H11 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | O1 | 180.0° | 180.0° |
| C10 | C11 | O1 | C14 | 23.3° | 180.0° |
| C11 | C10 | C7 | H1 | 179.7° | 179.7° |
| C10 | C11 | C12 | H11 | 179.4° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | O1 | 179.4° | 180.0° |
| C12 | C11 | O1 | C14 | 156.7° | 0.0° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| C11 | C12 | C13 | H12 | 179.5° | 180.0° |
| C11 | O1 | C14 | C15 | 89.4° | 180.0° |
| O1 | C11 | C10 | H10 | 0.5° | 0.1° |
| O1 | C11 | C12 | H11 | 0.5° | 0.0° |
| C11 | O1 | C14 | H13 | 30.3° | 60.0° |
| C11 | O1 | C14 | H14 | 151.0° | 60.0° |
| C15 | C14 | O1 | H13 | 119.6° | 120.0° |
| C15 | C14 | O1 | H14 | 119.7° | 120.0° |
| C15 | C14 | H13 | H14 | 121.1° | 120.0° |
| C14 | C15 | H15 | H16 | 120.0° | 120.1° |
| C14 | C15 | H15 | H17 | 120.0° | 120.0° |
| C14 | C15 | H16 | H17 | 120.0° | 120.0° |
| O1 | C14 | H13 | H14 | 121.1° | 120.0° |
| O1 | C14 | C15 | H15 | 180.0° | 60.0° |
| O1 | C14 | C15 | H16 | 60.0° | 60.0° |
| O1 | C14 | C15 | H17 | 60.0° | 180.0° |
| H1 | C7 | C10 | H10 | 0.3° | 0.3° |
| H4 | O5 | C20 | H22 | 60.9° | 60.2° |
| H6 | O4 | C18 | H20 | 60.7° | 59.9° |
| H7 | C3 | C2 | H9 | 0.2° | 0.0° |
| H8 | O3 | C19 | H21 | 58.2° | 60.2° |
| H11 | C12 | C13 | H12 | 0.5° | 0.0° |
| H13 | C14 | C15 | H15 | 60.4° | 180.0° |
| H13 | C14 | C15 | H16 | 59.6° | 60.0° |
| H13 | C14 | C15 | H17 | 179.6° | 60.0° |
| H14 | C14 | C15 | H15 | 60.3° | 60.0° |
| H14 | C14 | C15 | H16 | 179.7° | 180.0° |
| H14 | C14 | C15 | H17 | 59.7° | 60.0° |
| H15 | C15 | H16 | H17 | 120.0° | 119.9° |
| H18 | C16 | C20 | H22 | 175.8° | 177.7° |
| H19 | C17 | C18 | H20 | 177.1° | 177.6° |
| H19 | C17 | C21 | H23 | 57.9° | 65.0° |
| H19 | C17 | C21 | H24 | 177.4° | 175.0° |
| H20 | C18 | C19 | H21 | 175.1° | 177.1° |
| H21 | C19 | C20 | H22 | 177.9° | 177.1° |
| H23 | C21 | O6 | H25 | 59.7° | 60.0° |
| H24 | C21 | O6 | H25 | 59.8° | 59.9° |
