LJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C17 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C17 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | O2 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O3 | sing | 1.43Å | 1.33Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O5 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O5 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| O6 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C17 | C2 | 117.2° | 120.0° |
| O6 | C17 | C16 | 123.0° | 120.1° |
| C17 | O6 | H20 | 109.5° | 113.9° |
| C1 | O1 | C2 | 117.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C17 | 115.7° | 120.1° |
| O1 | C2 | C3 | 124.2° | 120.1° |
| C2 | C17 | C16 | 119.7° | 119.9° |
| C17 | C2 | C3 | 120.1° | 119.8° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | H11 | 120.3° | 120.0° |
| C2 | C3 | C4 | 121.5° | 120.0° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C16 | C15 | C4 | 120.9° | 120.1° |
| C15 | C16 | H11 | 120.2° | 120.0° |
| C16 | C15 | H19 | 119.5° | 119.9° |
| C3 | C4 | C15 | 118.2° | 120.2° |
| C3 | C4 | C5 | 117.9° | 119.9° |
| C4 | C3 | H4 | 119.2° | 120.1° |
| C15 | C4 | C5 | 123.9° | 119.9° |
| C4 | C15 | H19 | 119.5° | 119.9° |
| C4 | C5 | O2 | 118.6° | 109.5° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C4 | C5 | H5 | 106.2° | 109.4° |
| O2 | C5 | C6 | 108.1° | 109.5° |
| O2 | C5 | H5 | 107.3° | 109.5° |
| C5 | O2 | H12 | 109.5° | 114.0° |
| C5 | C6 | C7 | 105.0° | 109.5° |
| C5 | C6 | C8 | 114.1° | 109.4° |
| C6 | C5 | H5 | 106.2° | 109.5° |
| C5 | C6 | H6 | 107.8° | 109.4° |
| O3 | C7 | C6 | 109.4° | 109.5° |
| O3 | C7 | H13 | 109.5° | 109.5° |
| O3 | C7 | H14 | 109.5° | 109.4° |
| C7 | O3 | H15 | 109.5° | 114.0° |
| C7 | C6 | C8 | 113.9° | 109.5° |
| C7 | C6 | H6 | 107.9° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C8 | C14 | 121.5° | 119.9° |
| C6 | C8 | C9 | 119.3° | 120.0° |
| C8 | C6 | H6 | 107.8° | 109.5° |
| C14 | C8 | C9 | 119.2° | 120.1° |
| C8 | C14 | C12 | 120.3° | 120.0° |
| C8 | C14 | H18 | 119.8° | 120.0° |
| C8 | C9 | C10 | 121.1° | 120.2° |
| C8 | C9 | H16 | 119.4° | 119.9° |
| C14 | C12 | O5 | 127.1° | 120.0° |
| C14 | C12 | C11 | 119.7° | 119.9° |
| C12 | C14 | H18 | 119.9° | 120.0° |
| C13 | O5 | C12 | 120.2° | 117.0° |
| O5 | C13 | H8 | 109.5° | 109.4° |
| O5 | C13 | H9 | 109.5° | 109.5° |
| O5 | C13 | H10 | 109.5° | 109.5° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | H7 | 120.3° | 120.0° |
| C10 | C9 | H16 | 119.5° | 119.9° |
| O5 | C12 | C11 | 113.2° | 120.1° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C12 | C11 | O4 | 117.5° | 120.1° |
| C10 | C11 | O4 | 122.2° | 120.1° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C11 | O4 | H17 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C17 | C2 | O1 | 3.7° | 0.2° |
| O6 | C17 | C2 | C16 | 176.9° | 180.0° |
| O6 | C17 | C2 | C3 | 177.8° | 180.0° |
| O6 | C17 | C16 | C15 | 175.9° | 180.0° |
| O6 | C17 | C16 | H11 | 4.1° | 0.1° |
| C1 | O1 | C2 | C17 | 151.0° | 179.7° |
| C1 | O1 | C2 | C3 | 30.6° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C17 | C3 | 178.5° | 179.8° |
| O1 | C2 | C17 | C16 | 179.4° | 179.7° |
| O1 | C2 | C3 | C4 | 179.1° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.8° | 0.3° |
| C2 | C17 | C16 | C15 | 0.8° | 0.0° |
| C17 | C2 | C3 | C4 | 2.5° | 0.0° |
| C17 | C2 | C3 | H4 | 177.5° | 180.0° |
| C2 | C17 | C16 | H11 | 179.2° | 180.0° |
| C2 | C17 | O6 | H20 | 180.0° | 90.0° |
| C16 | C17 | C2 | C3 | 0.9° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C4 | 1.0° | 0.0° |
| C17 | C16 | C15 | H19 | 179.0° | 180.0° |
| C16 | C17 | O6 | H20 | 3.2° | 90.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C15 | 2.3° | 0.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C16 | C15 | C4 | C3 | 0.6° | 0.0° |
| C16 | C15 | C4 | H19 | 180.0° | 180.0° |
| C16 | C15 | C4 | C5 | 179.9° | 180.0° |
| C3 | C4 | C15 | C5 | 179.3° | 180.0° |
| C3 | C4 | C5 | O2 | 108.3° | 145.0° |
| C3 | C4 | C5 | C6 | 126.9° | 95.0° |
| C3 | C4 | C5 | H5 | 12.4° | 25.0° |
| C3 | C4 | C15 | H19 | 179.4° | 179.9° |
| C15 | C4 | C5 | O2 | 72.3° | 35.0° |
| C15 | C4 | C5 | C6 | 52.5° | 85.1° |
| C15 | C4 | C3 | H4 | 177.7° | 180.0° |
| C15 | C4 | C5 | H5 | 166.9° | 155.0° |
| C4 | C15 | C16 | H11 | 179.0° | 180.0° |
| C4 | C5 | O2 | C6 | 125.6° | 120.0° |
| C4 | C5 | O2 | H5 | 120.2° | 119.9° |
| C4 | C5 | C6 | H5 | 114.5° | 119.9° |
| C4 | C5 | C6 | C7 | 48.5° | 59.9° |
| C4 | C5 | C6 | C8 | 173.9° | 180.0° |
| C5 | C4 | C3 | H4 | 1.7° | 0.1° |
| C4 | C5 | C6 | H6 | 66.4° | 60.0° |
| C4 | C5 | O2 | H12 | 180.0° | 60.0° |
| C5 | C4 | C15 | H19 | 0.1° | 0.0° |
| O2 | C5 | C6 | H5 | 114.9° | 120.0° |
| O2 | C5 | C6 | C7 | 179.1° | 180.0° |
| O2 | C5 | C6 | C8 | 55.4° | 60.0° |
| O2 | C5 | C6 | H6 | 64.2° | 60.0° |
| C5 | C6 | C7 | O3 | 156.1° | 175.0° |
| C5 | C6 | C7 | C8 | 125.5° | 120.0° |
| C5 | C6 | C7 | H6 | 114.8° | 120.0° |
| C5 | C6 | C8 | H6 | 119.7° | 120.0° |
| C5 | C6 | C8 | C14 | 69.2° | 120.0° |
| C5 | C6 | C8 | C9 | 113.6° | 60.9° |
| C6 | C5 | O2 | H12 | 54.3° | 60.0° |
| C5 | C6 | C7 | H13 | 83.9° | 55.0° |
| C5 | C6 | C7 | H14 | 36.1° | 65.0° |
| O3 | C7 | C6 | H13 | 120.0° | 120.0° |
| O3 | C7 | C6 | H14 | 120.0° | 120.0° |
| O3 | C7 | C6 | C8 | 78.4° | 65.0° |
| O3 | C7 | C6 | H6 | 41.3° | 55.0° |
| O3 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C6 | C8 | H6 | 119.7° | 120.0° |
| C7 | C6 | C8 | C14 | 51.4° | 120.0° |
| C7 | C6 | C8 | C9 | 125.8° | 59.1° |
| C7 | C6 | C5 | H5 | 66.0° | 60.0° |
| C6 | C7 | H13 | H14 | 120.0° | 120.0° |
| C6 | C7 | O3 | H15 | 180.0° | 180.0° |
| C6 | C8 | C14 | C9 | 177.2° | 179.1° |
| C6 | C8 | C14 | C12 | 177.2° | 180.0° |
| C6 | C8 | C9 | C10 | 176.5° | 179.7° |
| C8 | C6 | C5 | H5 | 59.4° | 60.0° |
| C8 | C6 | C7 | H13 | 41.6° | 175.0° |
| C8 | C6 | C7 | H14 | 161.6° | 54.9° |
| C6 | C8 | C9 | H16 | 3.6° | 0.9° |
| C6 | C8 | C14 | H18 | 2.8° | 0.9° |
| C8 | C14 | C12 | H18 | 180.0° | 179.1° |
| C14 | C8 | C9 | C10 | 0.8° | 0.6° |
| C8 | C14 | C12 | O5 | 178.2° | 179.5° |
| C8 | C14 | C12 | C11 | 1.4° | 0.6° |
| C14 | C8 | C6 | H6 | 171.1° | 0.0° |
| C14 | C8 | C9 | H16 | 179.2° | 180.0° |
| C9 | C8 | C14 | C12 | 0.0° | 0.9° |
| C8 | C9 | C10 | H16 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C6 | H6 | 6.1° | 179.2° |
| C8 | C9 | C10 | H7 | 179.8° | 179.7° |
| C9 | C8 | C14 | H18 | 179.9° | 180.0° |
| C14 | C12 | O5 | C13 | 25.6° | 0.0° |
| C14 | C12 | O5 | C11 | 177.0° | 179.9° |
| C14 | C12 | C11 | C10 | 1.9° | 0.0° |
| C14 | C12 | C11 | O4 | 178.8° | 180.0° |
| C13 | O5 | C12 | C11 | 157.4° | 180.0° |
| O5 | C13 | H8 | H9 | 120.0° | 120.0° |
| O5 | C13 | H8 | H10 | 120.0° | 120.0° |
| O5 | C13 | H9 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | O4 | 179.6° | 179.7° |
| O5 | C12 | C11 | C10 | 179.2° | 180.0° |
| O5 | C12 | C11 | O4 | 1.5° | 0.0° |
| C12 | O5 | C13 | H8 | 180.0° | 60.0° |
| C12 | O5 | C13 | H9 | 60.0° | 179.9° |
| C12 | O5 | C13 | H10 | 60.0° | 59.9° |
| O5 | C12 | C14 | H18 | 1.7° | 0.3° |
| C12 | C11 | C10 | O4 | 179.3° | 180.0° |
| C12 | C11 | C10 | H7 | 178.9° | 179.9° |
| C12 | C11 | O4 | H17 | 180.0° | 90.0° |
| C11 | C12 | C14 | H18 | 178.6° | 179.7° |
| C11 | C10 | C9 | H16 | 179.7° | 179.4° |
| C10 | C11 | O4 | H17 | 0.7° | 90.0° |
| O4 | C11 | C10 | H7 | 0.4° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 179.1° | 180.0° |
| H5 | C5 | O2 | H12 | 59.8° | 180.0° |
| H6 | C6 | C7 | H13 | 161.3° | 65.0° |
| H6 | C6 | C7 | H14 | 78.7° | 175.0° |
| H7 | C10 | C9 | H16 | 0.3° | 0.3° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | C15 | H19 | 1.0° | 0.1° |
| H13 | C7 | O3 | H15 | 60.0° | 60.0° |
| H14 | C7 | O3 | H15 | 60.0° | 60.0° |
