L41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.39Å | |
| C7 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | O8 | sing | 1.36Å | 1.24Å | |
| C4 | C9 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C10 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | O6 | sing | 1.43Å | 1.44Å | |
| C12 | C7 | sing | 1.46Å | 1.50Å | |
| C10 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C13 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C15 | C12 | sing | 1.51Å | 1.56Å | |
| C12 | O16 | doub | 1.21Å | 1.22Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| O18 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | O18 | sing | 1.36Å | 1.43Å | |
| C20 | C19 | doub | 1.39Å | 1.47Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.46Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.39Å | 1.45Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O25 | C24 | sing | 1.36Å | 1.39Å | |
| O25 | C26 | sing | 1.43Å | 1.48Å | |
| C26 | C27 | sing | 1.51Å | 1.56Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | O29 | doub | 1.21Å | 1.25Å | |
| C27 | O28 | sing | 1.34Å | 1.23Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 120.6° | 120.0° |
| C3 | C1 | C4 | 121.3° | 120.0° |
| C1 | C3 | C7 | 118.2° | 119.6° |
| C1 | C3 | O8 | 120.4° | 120.2° |
| C2 | C1 | C4 | 118.1° | 120.0° |
| C1 | C2 | C5 | 121.0° | 120.3° |
| C1 | C2 | O6 | 115.5° | 119.9° |
| C1 | C4 | C9 | 112.9° | 109.5° |
| C1 | C4 | H4 | 108.3° | 109.5° |
| C1 | C4 | H4A | 107.5° | 109.5° |
| C5 | C2 | O6 | 123.5° | 119.8° |
| C2 | C5 | C10 | 119.0° | 120.4° |
| C2 | C5 | H5 | 120.5° | 119.8° |
| C2 | O6 | C11 | 123.4° | 117.0° |
| C7 | C3 | O8 | 121.4° | 120.2° |
| C3 | C7 | C12 | 120.9° | 120.2° |
| C3 | C7 | C10 | 120.1° | 119.6° |
| C3 | O8 | HO8 | 109.5° | 114.0° |
| C9 | C4 | H4 | 108.4° | 109.5° |
| C9 | C4 | H4A | 107.6° | 109.5° |
| C4 | C9 | C13 | 107.8° | 109.5° |
| C4 | C9 | H9 | 110.0° | 109.5° |
| C4 | C9 | H9A | 110.4° | 109.6° |
| H4 | C4 | H4A | 112.2° | 109.4° |
| C10 | C5 | H5 | 120.5° | 119.8° |
| C5 | C10 | C7 | 121.2° | 120.1° |
| C5 | C10 | H10 | 119.4° | 120.0° |
| O6 | C11 | C14 | 109.8° | 109.5° |
| O6 | C11 | H11 | 109.3° | 109.5° |
| O6 | C11 | H11A | 109.2° | 109.4° |
| C12 | C7 | C10 | 119.0° | 120.2° |
| C7 | C12 | C15 | 120.6° | 120.0° |
| C7 | C12 | O16 | 123.6° | 120.0° |
| C7 | C10 | H10 | 119.4° | 119.9° |
| C13 | C9 | H9 | 110.0° | 109.4° |
| C13 | C9 | H9A | 110.4° | 109.5° |
| C9 | C13 | H13 | 109.5° | 109.4° |
| C9 | C13 | H13A | 109.5° | 109.4° |
| C9 | C13 | H13B | 109.5° | 109.5° |
| H9 | C9 | H9A | 108.2° | 109.5° |
| C14 | C11 | H11 | 109.4° | 109.5° |
| C14 | C11 | H11A | 109.3° | 109.5° |
| C11 | C14 | C17 | 108.3° | 109.5° |
| C11 | C14 | H14 | 109.9° | 109.5° |
| C11 | C14 | H14A | 110.2° | 109.4° |
| H11 | C11 | H11A | 109.8° | 109.4° |
| C15 | C12 | O16 | 115.7° | 120.0° |
| C12 | C15 | H15 | 109.5° | 109.5° |
| C12 | C15 | H15A | 109.5° | 109.4° |
| C12 | C15 | H15B | 109.4° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C17 | C14 | H14 | 109.9° | 109.5° |
| C17 | C14 | H14A | 110.1° | 109.5° |
| C14 | C17 | O18 | 107.9° | 109.5° |
| C14 | C17 | H17 | 110.0° | 109.5° |
| C14 | C17 | H17A | 110.3° | 109.4° |
| H14 | C14 | H14A | 108.5° | 109.4° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| O18 | C17 | H17 | 110.0° | 109.5° |
| O18 | C17 | H17A | 110.3° | 109.5° |
| C17 | O18 | C19 | 120.4° | 117.0° |
| H17 | C17 | H17A | 108.3° | 109.5° |
| O18 | C19 | C20 | 114.8° | 120.0° |
| O18 | C19 | C21 | 123.0° | 120.0° |
| C20 | C19 | C21 | 122.2° | 120.0° |
| C19 | C20 | C22 | 118.2° | 120.0° |
| C19 | C20 | H20 | 120.9° | 120.0° |
| C19 | C21 | C23 | 118.9° | 120.0° |
| C19 | C21 | H21 | 120.6° | 120.0° |
| C22 | C20 | H20 | 120.9° | 120.0° |
| C20 | C22 | C24 | 118.4° | 120.0° |
| C20 | C22 | H22 | 120.8° | 120.0° |
| C23 | C21 | H21 | 120.5° | 120.0° |
| C21 | C23 | C24 | 118.5° | 120.0° |
| C21 | C23 | H23 | 120.7° | 120.0° |
| C24 | C22 | H22 | 120.8° | 120.0° |
| C22 | C24 | C23 | 123.7° | 120.0° |
| C22 | C24 | O25 | 112.7° | 120.0° |
| C24 | C23 | H23 | 120.8° | 120.0° |
| C23 | C24 | O25 | 123.5° | 120.0° |
| C24 | O25 | C26 | 120.5° | 117.0° |
| O25 | C26 | C27 | 113.0° | 109.5° |
| O25 | C26 | H26 | 108.3° | 109.5° |
| O25 | C26 | H26A | 107.5° | 109.5° |
| C27 | C26 | H26 | 108.3° | 109.4° |
| C27 | C26 | H26A | 107.5° | 109.5° |
| C26 | C27 | O29 | 119.2° | 120.0° |
| C26 | C27 | O28 | 119.0° | 120.0° |
| H26 | C26 | H26A | 112.3° | 109.5° |
| O29 | C27 | O28 | 121.8° | 120.0° |
| C27 | O28 | HO28 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | C4 | 179.5° | 179.7° |
| C3 | C1 | C2 | C5 | 0.2° | 0.3° |
| C3 | C1 | C2 | O6 | 179.7° | 179.8° |
| C1 | C3 | C7 | O8 | 179.4° | 179.9° |
| C3 | C1 | C4 | C9 | 92.4° | 90.2° |
| C3 | C1 | C4 | H4 | 27.6° | 29.7° |
| C3 | C1 | C4 | H4A | 149.1° | 149.7° |
| C1 | C3 | C7 | C12 | 179.2° | 179.9° |
| C1 | C3 | C7 | C10 | 0.2° | 0.0° |
| C1 | C3 | O8 | HO8 | 163.9° | 90.0° |
| C1 | C2 | C5 | O6 | 179.9° | 179.9° |
| C2 | C1 | C3 | C7 | 0.2° | 0.3° |
| C2 | C1 | C3 | O8 | 179.6° | 179.7° |
| C2 | C1 | C4 | C9 | 88.1° | 90.1° |
| C2 | C1 | C4 | H4 | 151.9° | 150.0° |
| C2 | C1 | C4 | H4A | 30.4° | 30.0° |
| C1 | C2 | C5 | C10 | 0.2° | 0.0° |
| C1 | C2 | C5 | H5 | 179.8° | 179.9° |
| C1 | C2 | O6 | C11 | 168.2° | 180.0° |
| C4 | C1 | C2 | C5 | 179.3° | 180.0° |
| C4 | C1 | C2 | O6 | 0.8° | 0.1° |
| C4 | C1 | C3 | C7 | 179.3° | 180.0° |
| C4 | C1 | C3 | O8 | 0.2° | 0.0° |
| C1 | C4 | C9 | H4 | 120.0° | 120.0° |
| C1 | C4 | C9 | H4A | 118.5° | 120.1° |
| C1 | C4 | H4 | H4A | 118.6° | 120.0° |
| C1 | C4 | C9 | C13 | 160.5° | 180.0° |
| C1 | C4 | C9 | H9 | 40.4° | 60.1° |
| C1 | C4 | C9 | H9A | 78.9° | 60.0° |
| C2 | C5 | C10 | H5 | 180.0° | 179.9° |
| C5 | C2 | O6 | C11 | 11.8° | 0.1° |
| C2 | C5 | C10 | C7 | 0.2° | 0.3° |
| C2 | C5 | C10 | H10 | 179.8° | 180.0° |
| O6 | C2 | C5 | C10 | 179.7° | 179.9° |
| O6 | C2 | C5 | H5 | 0.3° | 0.0° |
| C2 | O6 | C11 | C14 | 172.9° | 180.0° |
| C2 | O6 | C11 | H11 | 67.1° | 59.9° |
| C2 | O6 | C11 | H11A | 53.0° | 60.0° |
| C3 | C7 | C10 | C5 | 0.2° | 0.3° |
| C3 | C7 | C12 | C10 | 179.4° | 179.9° |
| C7 | C3 | O8 | HO8 | 16.7° | 90.0° |
| C3 | C7 | C10 | H10 | 179.8° | 180.0° |
| C3 | C7 | C12 | C15 | 178.4° | 180.0° |
| C3 | C7 | C12 | O16 | 0.2° | 0.0° |
| O8 | C3 | C7 | C12 | 0.3° | 0.0° |
| O8 | C3 | C7 | C10 | 179.6° | 180.0° |
| C9 | C4 | H4 | H4A | 118.6° | 120.0° |
| C4 | C9 | C13 | H9 | 120.0° | 120.0° |
| C4 | C9 | C13 | H9A | 120.6° | 120.1° |
| C4 | C9 | H9 | H9A | 120.7° | 120.1° |
| C4 | C9 | C13 | H13 | 139.9° | 180.0° |
| C4 | C9 | C13 | H13A | 19.9° | 60.1° |
| C4 | C9 | C13 | H13B | 100.1° | 60.0° |
| H4 | C4 | C9 | C13 | 79.6° | 60.0° |
| H4 | C4 | C9 | H9 | 160.4° | 180.0° |
| H4 | C4 | C9 | H9A | 41.1° | 60.0° |
| H4A | C4 | C9 | C13 | 42.0° | 59.9° |
| H4A | C4 | C9 | H9 | 78.1° | 60.0° |
| H4A | C4 | C9 | H9A | 162.6° | 180.0° |
| C5 | C10 | C7 | C12 | 179.2° | 179.6° |
| C5 | C10 | C7 | H10 | 180.0° | 179.7° |
| H5 | C5 | C10 | C7 | 179.8° | 179.8° |
| H5 | C5 | C10 | H10 | 0.2° | 0.1° |
| O6 | C11 | C14 | H11 | 120.0° | 120.1° |
| O6 | C11 | C14 | H11A | 119.8° | 120.0° |
| O6 | C11 | H11 | H11A | 119.8° | 119.9° |
| O6 | C11 | C14 | C17 | 64.7° | 180.0° |
| O6 | C11 | C14 | H14 | 55.3° | 59.9° |
| O6 | C11 | C14 | H14A | 174.8° | 60.0° |
| C12 | C7 | C10 | H10 | 0.8° | 0.1° |
| C7 | C12 | C15 | O16 | 178.3° | 180.0° |
| C7 | C12 | C15 | H15 | 43.5° | 90.0° |
| C7 | C12 | C15 | H15A | 163.5° | 150.0° |
| C7 | C12 | C15 | H15B | 76.5° | 30.0° |
| C10 | C7 | C12 | C15 | 1.0° | 0.1° |
| C10 | C7 | C12 | O16 | 179.2° | 179.9° |
| C13 | C9 | H9 | H9A | 120.7° | 119.9° |
| C9 | C13 | H13 | H13A | 120.0° | 119.9° |
| C9 | C13 | H13 | H13B | 120.0° | 120.0° |
| C9 | C13 | H13A | H13B | 120.0° | 120.0° |
| H9 | C9 | C13 | H13 | 100.1° | 60.0° |
| H9 | C9 | C13 | H13A | 139.9° | 180.0° |
| H9 | C9 | C13 | H13B | 19.9° | 60.0° |
| H9A | C9 | C13 | H13 | 19.2° | 59.9° |
| H9A | C9 | C13 | H13A | 100.8° | 60.0° |
| H9A | C9 | C13 | H13B | 139.2° | 179.9° |
| C14 | C11 | H11 | H11A | 119.9° | 120.0° |
| C11 | C14 | C17 | H14 | 120.0° | 120.0° |
| C11 | C14 | C17 | H14A | 120.5° | 120.0° |
| C11 | C14 | H14 | H14A | 120.5° | 119.9° |
| C11 | C14 | C17 | O18 | 63.8° | 180.0° |
| C11 | C14 | C17 | H17 | 56.2° | 60.0° |
| C11 | C14 | C17 | H17A | 175.6° | 60.0° |
| H11 | C11 | C14 | C17 | 175.3° | 60.0° |
| H11 | C11 | C14 | H14 | 64.7° | 180.0° |
| H11 | C11 | C14 | H14A | 54.8° | 60.1° |
| H11A | C11 | C14 | C17 | 55.1° | 60.0° |
| H11A | C11 | C14 | H14 | 175.1° | 60.0° |
| H11A | C11 | C14 | H14A | 65.4° | 179.9° |
| C12 | C15 | H15 | H15A | 120.0° | 120.0° |
| C12 | C15 | H15 | H15B | 120.0° | 120.0° |
| C12 | C15 | H15A | H15B | 120.0° | 119.9° |
| O16 | C12 | C15 | H15 | 134.8° | 90.0° |
| O16 | C12 | C15 | H15A | 14.9° | 30.0° |
| O16 | C12 | C15 | H15B | 105.1° | 150.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C17 | C14 | H14 | H14A | 120.5° | 120.0° |
| C14 | C17 | O18 | H17 | 120.0° | 120.0° |
| C14 | C17 | O18 | H17A | 120.6° | 119.9° |
| C14 | C17 | H17 | H17A | 120.6° | 120.0° |
| C14 | C17 | O18 | C19 | 163.4° | 180.0° |
| H14 | C14 | C17 | O18 | 176.2° | 60.0° |
| H14 | C14 | C17 | H17 | 63.8° | 180.0° |
| H14 | C14 | C17 | H17A | 55.6° | 60.0° |
| H14A | C14 | C17 | O18 | 56.7° | 60.0° |
| H14A | C14 | C17 | H17 | 176.7° | 60.0° |
| H14A | C14 | C17 | H17A | 63.9° | 180.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| O18 | C17 | H17 | H17A | 120.6° | 120.0° |
| C17 | O18 | C19 | C20 | 179.9° | 0.3° |
| C17 | O18 | C19 | C21 | 0.9° | 180.0° |
| H17 | C17 | O18 | C19 | 43.5° | 60.0° |
| H17A | C17 | O18 | C19 | 76.0° | 60.1° |
| O18 | C19 | C20 | C21 | 179.0° | 179.7° |
| O18 | C19 | C20 | C22 | 179.0° | 180.0° |
| O18 | C19 | C20 | H20 | 1.0° | 0.1° |
| O18 | C19 | C21 | C23 | 177.8° | 179.9° |
| O18 | C19 | C21 | H21 | 2.3° | 0.0° |
| C19 | C20 | C22 | H20 | 180.0° | 179.9° |
| C20 | C19 | C21 | C23 | 3.4° | 0.2° |
| C20 | C19 | C21 | H21 | 176.6° | 179.7° |
| C19 | C20 | C22 | C24 | 1.2° | 0.1° |
| C19 | C20 | C22 | H22 | 178.8° | 180.0° |
| C21 | C19 | C20 | C22 | 2.0° | 0.3° |
| C21 | C19 | C20 | H20 | 177.9° | 179.7° |
| C19 | C21 | C23 | H21 | 180.0° | 180.0° |
| C19 | C21 | C23 | C24 | 1.4° | 0.1° |
| C19 | C21 | C23 | H23 | 178.6° | 180.0° |
| C20 | C22 | C24 | H22 | 180.0° | 179.9° |
| C20 | C22 | C24 | C23 | 3.2° | 0.3° |
| C20 | C22 | C24 | O25 | 178.7° | 180.0° |
| H20 | C20 | C22 | C24 | 178.8° | 180.0° |
| H20 | C20 | C22 | H22 | 1.2° | 0.0° |
| C21 | C23 | C24 | C22 | 1.9° | 0.3° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C21 | C23 | C24 | O25 | 179.8° | 179.9° |
| H21 | C21 | C23 | C24 | 178.6° | 179.9° |
| H21 | C21 | C23 | H23 | 1.5° | 0.1° |
| C22 | C24 | C23 | O25 | 177.9° | 179.8° |
| C22 | C24 | C23 | H23 | 178.2° | 179.8° |
| C22 | C24 | O25 | C26 | 170.9° | 180.0° |
| H22 | C22 | C24 | C23 | 176.8° | 179.7° |
| H22 | C22 | C24 | O25 | 1.3° | 0.1° |
| C23 | C24 | O25 | C26 | 11.0° | 0.3° |
| H23 | C23 | C24 | O25 | 0.3° | 0.0° |
| C24 | O25 | C26 | C27 | 83.4° | 180.0° |
| C24 | O25 | C26 | H26 | 156.6° | 60.1° |
| C24 | O25 | C26 | H26A | 35.1° | 60.0° |
| O25 | C26 | C27 | H26 | 120.0° | 119.9° |
| O25 | C26 | C27 | H26A | 118.5° | 120.0° |
| O25 | C26 | H26 | H26A | 118.6° | 120.0° |
| O25 | C26 | C27 | O29 | 17.0° | 0.0° |
| O25 | C26 | C27 | O28 | 163.5° | 180.0° |
| C27 | C26 | H26 | H26A | 118.6° | 120.0° |
| C26 | C27 | O29 | O28 | 179.5° | 180.0° |
| C26 | C27 | O28 | HO28 | 179.5° | 179.9° |
| H26 | C26 | C27 | O29 | 103.0° | 120.0° |
| H26 | C26 | C27 | O28 | 76.5° | 60.0° |
| H26A | C26 | C27 | O29 | 135.4° | 120.0° |
| H26A | C26 | C27 | O28 | 45.0° | 60.0° |
| O29 | C27 | O28 | HO28 | 0.0° | 0.1° |
