LJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C16 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C16 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | O2 | sing | 1.43Å | 1.36Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | O4 | sing | 1.36Å | 1.36Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.35Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C16 | C1 | 119.2° | 120.1° |
| O5 | C16 | C15 | 120.8° | 120.1° |
| C16 | O5 | H4 | 109.5° | 113.9° |
| C | O | C1 | 117.6° | 117.0° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.4° |
| O | C | H13 | 109.5° | 109.5° |
| O | C1 | C16 | 115.7° | 120.0° |
| O | C1 | C2 | 124.4° | 120.1° |
| C1 | C16 | C15 | 120.0° | 119.8° |
| C16 | C1 | C2 | 119.9° | 119.9° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C15 | H14 | 120.2° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H10 | 119.5° | 120.0° |
| C15 | C14 | C3 | 120.7° | 120.2° |
| C14 | C15 | H14 | 120.2° | 120.0° |
| C15 | C14 | H15 | 119.6° | 119.9° |
| C2 | C3 | C14 | 118.7° | 120.1° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C3 | C2 | H10 | 119.5° | 120.0° |
| C14 | C3 | C4 | 121.6° | 120.0° |
| C3 | C14 | H15 | 119.6° | 119.9° |
| C3 | C4 | O1 | 112.8° | 109.5° |
| C3 | C4 | C5 | 114.0° | 109.5° |
| C3 | C4 | H8 | 108.5° | 109.5° |
| O1 | C4 | C5 | 103.5° | 109.5° |
| C4 | O1 | H3 | 109.5° | 114.0° |
| O1 | C4 | H8 | 109.6° | 109.4° |
| C4 | C5 | C6 | 103.3° | 109.4° |
| C4 | C5 | C7 | 113.8° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.4° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| O2 | C6 | C5 | 105.6° | 109.5° |
| O2 | C6 | H6 | 110.4° | 109.5° |
| O2 | C6 | H7 | 110.4° | 109.5° |
| C6 | O2 | H16 | 109.5° | 114.0° |
| C6 | C5 | C7 | 111.2° | 109.5° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 110.5° | 109.4° |
| C5 | C6 | H7 | 110.5° | 109.5° |
| C5 | C7 | C13 | 118.6° | 119.9° |
| C5 | C7 | C8 | 122.0° | 119.9° |
| C7 | C5 | H5 | 109.5° | 109.5° |
| C13 | C7 | C8 | 119.1° | 120.1° |
| C7 | C13 | C11 | 120.4° | 120.0° |
| C7 | C13 | H17 | 119.8° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.2° |
| C7 | C8 | H1 | 119.5° | 119.9° |
| C13 | C11 | O4 | 124.5° | 120.1° |
| C13 | C11 | C10 | 120.4° | 119.9° |
| C11 | C13 | H17 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C9 | C8 | H1 | 119.5° | 119.9° |
| C8 | C9 | H2 | 120.4° | 120.1° |
| C12 | O4 | C11 | 116.8° | 117.0° |
| O4 | C12 | H18 | 109.5° | 109.5° |
| O4 | C12 | H19 | 109.5° | 109.5° |
| O4 | C12 | H20 | 109.5° | 109.5° |
| O4 | C11 | C10 | 115.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 119.8° |
| C11 | C10 | O3 | 117.1° | 120.1° |
| C9 | C10 | O3 | 123.0° | 120.1° |
| C10 | C9 | H2 | 120.4° | 119.9° |
| C10 | O3 | H9 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.4° | 109.4° |
| H18 | C12 | H20 | 109.4° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C16 | C1 | O | 2.0° | 0.4° |
| O5 | C16 | C1 | C15 | 178.7° | 180.0° |
| O5 | C16 | C1 | C2 | 179.5° | 180.0° |
| O5 | C16 | C15 | C14 | 176.8° | 179.9° |
| O5 | C16 | C15 | H14 | 3.2° | 0.0° |
| C | O | C1 | C16 | 136.7° | 179.7° |
| C | O | C1 | C2 | 44.9° | 0.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H11 | H13 | 120.0° | 120.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C1 | C16 | C2 | 178.5° | 179.7° |
| O | C1 | C16 | C15 | 179.2° | 179.7° |
| O | C1 | C2 | C3 | 179.7° | 179.7° |
| O | C1 | C2 | H10 | 0.3° | 0.3° |
| C1 | O | C | H11 | 180.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 180.0° |
| C1 | C16 | C15 | C14 | 1.9° | 0.0° |
| C16 | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C16 | O5 | H4 | 180.0° | 90.0° |
| C16 | C1 | C2 | H10 | 178.1° | 180.0° |
| C1 | C16 | C15 | H14 | 178.1° | 180.0° |
| C15 | C16 | C1 | C2 | 0.7° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C3 | 3.4° | 0.1° |
| C15 | C16 | O5 | H4 | 1.3° | 90.0° |
| C16 | C15 | C14 | H15 | 176.6° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C14 | 0.5° | 0.0° |
| C1 | C2 | C3 | C4 | 174.6° | 180.0° |
| C15 | C14 | C3 | C2 | 2.2° | 0.1° |
| C15 | C14 | C3 | H15 | 180.0° | 180.0° |
| C15 | C14 | C3 | C4 | 177.2° | 180.0° |
| C2 | C3 | C14 | C4 | 175.0° | 180.0° |
| C2 | C3 | C4 | O1 | 78.8° | 140.0° |
| C2 | C3 | C4 | C5 | 38.8° | 100.0° |
| C2 | C3 | C4 | H8 | 159.6° | 20.0° |
| C2 | C3 | C14 | H15 | 177.8° | 180.0° |
| C14 | C3 | C4 | O1 | 96.1° | 40.0° |
| C14 | C3 | C4 | C5 | 146.2° | 80.0° |
| C14 | C3 | C4 | H8 | 25.5° | 159.9° |
| C14 | C3 | C2 | H10 | 179.5° | 180.0° |
| C3 | C14 | C15 | H14 | 176.6° | 180.0° |
| C3 | C4 | O1 | C5 | 123.6° | 120.0° |
| C3 | C4 | O1 | H8 | 121.0° | 119.9° |
| C3 | C4 | C5 | H8 | 120.8° | 120.0° |
| C3 | C4 | C5 | C6 | 57.9° | 60.0° |
| C3 | C4 | C5 | C7 | 178.6° | 180.0° |
| C3 | C4 | O1 | H3 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 58.5° | 60.0° |
| C4 | C3 | C2 | H10 | 5.4° | 0.0° |
| C4 | C3 | C14 | H15 | 2.8° | 0.0° |
| O1 | C4 | C5 | H8 | 116.3° | 120.0° |
| O1 | C4 | C5 | C6 | 179.2° | 180.0° |
| O1 | C4 | C5 | C7 | 58.6° | 60.0° |
| O1 | C4 | C5 | H5 | 64.3° | 60.0° |
| C4 | C5 | C6 | O2 | 42.1° | 65.0° |
| C4 | C5 | C6 | C7 | 122.4° | 120.0° |
| C4 | C5 | C6 | H5 | 116.4° | 119.9° |
| C4 | C5 | C7 | H5 | 122.8° | 120.0° |
| C4 | C5 | C7 | C13 | 162.4° | 120.0° |
| C4 | C5 | C7 | C8 | 24.5° | 59.7° |
| C5 | C4 | O1 | H3 | 56.4° | 60.0° |
| C4 | C5 | C6 | H6 | 161.4° | 175.0° |
| C4 | C5 | C6 | H7 | 77.3° | 55.1° |
| O2 | C6 | C5 | H6 | 119.4° | 120.0° |
| O2 | C6 | C5 | H7 | 119.4° | 120.0° |
| O2 | C6 | C5 | C7 | 80.3° | 175.0° |
| O2 | C6 | C5 | H5 | 158.5° | 55.0° |
| O2 | C6 | H6 | H7 | 121.8° | 120.0° |
| C6 | C5 | C7 | H5 | 121.1° | 120.0° |
| C6 | C5 | C7 | C13 | 81.5° | 120.0° |
| C6 | C5 | C7 | C8 | 91.6° | 60.3° |
| C5 | C6 | H6 | H7 | 121.8° | 120.0° |
| C6 | C5 | C4 | H8 | 62.9° | 60.0° |
| C5 | C6 | O2 | H16 | 180.0° | 179.9° |
| C5 | C7 | C13 | C8 | 173.3° | 179.7° |
| C5 | C7 | C13 | C11 | 175.6° | 179.7° |
| C5 | C7 | C8 | C9 | 174.4° | 179.7° |
| C5 | C7 | C8 | H1 | 5.6° | 0.3° |
| C7 | C5 | C6 | H6 | 39.0° | 55.0° |
| C7 | C5 | C6 | H7 | 160.3° | 65.0° |
| C7 | C5 | C4 | H8 | 57.8° | 60.0° |
| C5 | C7 | C13 | H17 | 4.5° | 0.3° |
| C7 | C13 | C11 | H17 | 180.0° | 180.0° |
| C13 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C13 | C11 | O4 | 178.2° | 180.0° |
| C7 | C13 | C11 | C10 | 2.2° | 0.0° |
| C13 | C7 | C8 | H1 | 178.6° | 180.0° |
| C13 | C7 | C5 | H5 | 39.6° | 0.0° |
| C8 | C7 | C13 | C11 | 2.3° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H2 | 179.7° | 180.0° |
| C8 | C7 | C5 | H5 | 147.3° | 179.7° |
| C8 | C7 | C13 | H17 | 177.8° | 180.0° |
| C13 | C11 | O4 | C12 | 15.7° | 0.0° |
| C13 | C11 | O4 | C10 | 179.6° | 180.0° |
| C13 | C11 | C10 | C9 | 1.1° | 0.0° |
| C13 | C11 | C10 | O3 | 178.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | O3 | 179.2° | 180.0° |
| C12 | O4 | C11 | C10 | 164.7° | 180.0° |
| O4 | C12 | H18 | H19 | 120.0° | 120.0° |
| O4 | C12 | H18 | H20 | 120.0° | 120.0° |
| O4 | C12 | H19 | H20 | 120.0° | 120.0° |
| O4 | C11 | C10 | C9 | 179.3° | 180.0° |
| O4 | C11 | C10 | O3 | 1.4° | 0.0° |
| O4 | C11 | C13 | H17 | 1.8° | 0.0° |
| C11 | O4 | C12 | H18 | 180.0° | 180.0° |
| C11 | O4 | C12 | H19 | 60.0° | 60.0° |
| C11 | O4 | C12 | H20 | 60.0° | 60.0° |
| C11 | C10 | C9 | O3 | 179.3° | 180.0° |
| C11 | C10 | C9 | H2 | 179.9° | 180.0° |
| C11 | C10 | O3 | H9 | 180.0° | 90.0° |
| C10 | C11 | C13 | H17 | 177.9° | 180.0° |
| C10 | C9 | C8 | H1 | 179.7° | 180.0° |
| C9 | C10 | O3 | H9 | 0.7° | 90.0° |
| O3 | C10 | C9 | H2 | 0.8° | 0.0° |
| H1 | C8 | C9 | H2 | 0.3° | 0.0° |
| H3 | O1 | C4 | H8 | 59.0° | 179.9° |
| H5 | C5 | C6 | H6 | 82.1° | 65.1° |
| H5 | C5 | C6 | H7 | 39.1° | 175.0° |
| H5 | C5 | C4 | H8 | 179.4° | 180.0° |
| H6 | C6 | O2 | H16 | 60.6° | 60.0° |
| H7 | C6 | O2 | H16 | 60.6° | 60.1° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | C14 | H15 | 3.4° | 0.0° |
| H18 | C12 | H19 | H20 | 119.9° | 120.0° |
