LJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C17 | sing | 1.36Å | 1.35Å | |
| 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 | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O3 | C7 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O5 | sing | 1.43Å | 1.43Å | |
| C12 | O5 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.36Å | |
| 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 | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | 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 | 119.4° | 120.1° |
| O6 | C17 | C16 | 120.2° | 120.1° |
| C17 | O6 | H20 | 109.5° | 114.0° |
| C1 | O1 | C2 | 117.2° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C17 | 114.0° | 120.0° |
| O1 | C2 | C3 | 126.0° | 120.1° |
| C2 | C17 | C16 | 120.4° | 119.8° |
| C17 | C2 | C3 | 120.0° | 119.9° |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C17 | C16 | H19 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C16 | C15 | C4 | 121.1° | 120.1° |
| C16 | C15 | H18 | 119.5° | 120.0° |
| C15 | C16 | H19 | 120.3° | 120.0° |
| C3 | C4 | C15 | 118.8° | 120.2° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C15 | C4 | C5 | 119.7° | 119.9° |
| C4 | C15 | H18 | 119.5° | 119.9° |
| C4 | C5 | C6 | 115.9° | 109.5° |
| C4 | C5 | O2 | 108.8° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.5° |
| O3 | C7 | C6 | 109.6° | 109.5° |
| O3 | C7 | H8 | 109.4° | 109.5° |
| O3 | C7 | H9 | 109.4° | 109.5° |
| C7 | O3 | H10 | 109.5° | 114.0° |
| C6 | C5 | O2 | 108.0° | 109.4° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C5 | C6 | C8 | 112.8° | 109.5° |
| C6 | C5 | H5 | 107.4° | 109.5° |
| C5 | C6 | H7 | 106.8° | 109.5° |
| O2 | C5 | H5 | 108.9° | 109.4° |
| C5 | O2 | H6 | 109.5° | 114.0° |
| C7 | C6 | C8 | 110.8° | 109.5° |
| C7 | C6 | H7 | 107.0° | 109.4° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.4° | 109.4° |
| C6 | C8 | C14 | 119.9° | 119.9° |
| C6 | C8 | C9 | 121.3° | 119.9° |
| C8 | C6 | H7 | 107.1° | 109.5° |
| C14 | C8 | C9 | 118.8° | 120.2° |
| C8 | C14 | C12 | 120.9° | 120.0° |
| C8 | C14 | H17 | 119.6° | 120.0° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C8 | C9 | H11 | 119.3° | 120.0° |
| C14 | C12 | O5 | 124.3° | 120.0° |
| C14 | C12 | C11 | 119.8° | 119.9° |
| C12 | C14 | H17 | 119.6° | 120.1° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C10 | C9 | H11 | 119.3° | 119.9° |
| C9 | C10 | H12 | 120.2° | 120.0° |
| C13 | O5 | C12 | 116.6° | 117.0° |
| O5 | C13 | H14 | 109.5° | 109.5° |
| O5 | C13 | H15 | 109.5° | 109.5° |
| O5 | C13 | H16 | 109.5° | 109.4° |
| O5 | C12 | C11 | 115.9° | 120.1° |
| C12 | C11 | C10 | 119.7° | 119.8° |
| C12 | C11 | O4 | 119.8° | 120.1° |
| C10 | C11 | O4 | 120.5° | 120.1° |
| C11 | C10 | H12 | 120.2° | 119.9° |
| C11 | O4 | H13 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C17 | C2 | O1 | 1.2° | 0.0° |
| O6 | C17 | C2 | C16 | 179.9° | 179.7° |
| O6 | C17 | C2 | C3 | 178.6° | 179.7° |
| O6 | C17 | C16 | C15 | 177.9° | 179.7° |
| O6 | C17 | C16 | H19 | 2.1° | 0.0° |
| C1 | O1 | C2 | C17 | 163.9° | 179.7° |
| C1 | O1 | C2 | C3 | 15.8° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| O1 | C2 | C17 | C3 | 179.7° | 179.7° |
| O1 | C2 | C17 | C16 | 178.9° | 179.7° |
| O1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.1° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.6° | 0.0° |
| C2 | C17 | C16 | C15 | 2.0° | 0.5° |
| C17 | C2 | C3 | C4 | 0.9° | 0.3° |
| C17 | C2 | C3 | H4 | 179.1° | 179.7° |
| C2 | C17 | C16 | H19 | 178.0° | 179.7° |
| C2 | C17 | O6 | H20 | 180.0° | 90.0° |
| C16 | C17 | C2 | C3 | 1.3° | 0.6° |
| C17 | C16 | C15 | H19 | 180.0° | 179.7° |
| C17 | C16 | C15 | C4 | 2.3° | 0.3° |
| C17 | C16 | C15 | H18 | 177.7° | 179.7° |
| C16 | C17 | O6 | H20 | 0.1° | 89.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C15 | 1.1° | 0.0° |
| C2 | C3 | C4 | C5 | 178.1° | 180.0° |
| C16 | C15 | C4 | C3 | 1.9° | 0.0° |
| C16 | C15 | C4 | H18 | 180.0° | 180.0° |
| C16 | C15 | C4 | C5 | 178.9° | 180.0° |
| C3 | C4 | C15 | C5 | 177.1° | 180.0° |
| C3 | C4 | C5 | C6 | 93.9° | 95.0° |
| C3 | C4 | C5 | O2 | 144.2° | 145.0° |
| C3 | C4 | C5 | H5 | 26.4° | 25.0° |
| C3 | C4 | C15 | H18 | 178.2° | 180.0° |
| C15 | C4 | C5 | C6 | 89.1° | 85.0° |
| C15 | C4 | C5 | O2 | 32.8° | 35.0° |
| C15 | C4 | C3 | H4 | 178.8° | 180.0° |
| C15 | C4 | C5 | H5 | 150.6° | 154.9° |
| C4 | C15 | C16 | H19 | 177.7° | 180.0° |
| C4 | C5 | C6 | O2 | 122.3° | 120.0° |
| C4 | C5 | C6 | H5 | 120.4° | 120.1° |
| C4 | C5 | O2 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | C7 | 51.6° | 59.9° |
| C4 | C5 | C6 | C8 | 177.4° | 180.0° |
| C5 | C4 | C3 | H4 | 1.8° | 0.1° |
| C4 | C5 | O2 | H6 | 180.0° | 60.0° |
| C4 | C5 | C6 | H7 | 65.2° | 60.0° |
| C5 | C4 | C15 | H18 | 1.1° | 0.0° |
| O3 | C7 | C6 | C5 | 95.6° | 64.9° |
| O3 | C7 | C6 | H8 | 120.0° | 120.0° |
| O3 | C7 | C6 | H9 | 120.0° | 120.0° |
| O3 | C7 | C6 | C8 | 137.5° | 175.0° |
| O3 | C7 | C6 | H7 | 21.1° | 55.0° |
| O3 | C7 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | O2 | H5 | 116.4° | 120.0° |
| C5 | C6 | C7 | C8 | 126.9° | 120.0° |
| C5 | C6 | C7 | H7 | 116.7° | 120.0° |
| C5 | C6 | C8 | H7 | 117.3° | 120.0° |
| C5 | C6 | C8 | C14 | 112.6° | 120.0° |
| C5 | C6 | C8 | C9 | 68.6° | 60.3° |
| C6 | C5 | O2 | H6 | 53.4° | 60.0° |
| C5 | C6 | C7 | H8 | 24.4° | 175.0° |
| C5 | C6 | C7 | H9 | 144.4° | 55.0° |
| O2 | C5 | C6 | C7 | 70.7° | 60.0° |
| O2 | C5 | C6 | C8 | 55.1° | 60.0° |
| O2 | C5 | C6 | H7 | 172.5° | 180.0° |
| C7 | C6 | C8 | H7 | 116.4° | 119.9° |
| C7 | C6 | C8 | C14 | 121.0° | 120.0° |
| C7 | C6 | C8 | C9 | 57.8° | 59.7° |
| C7 | C6 | C5 | H5 | 172.0° | 180.0° |
| C6 | C7 | H8 | H9 | 119.9° | 119.9° |
| C6 | C7 | O3 | H10 | 180.0° | 180.0° |
| C6 | C8 | C14 | C9 | 178.8° | 179.7° |
| C6 | C8 | C14 | C12 | 178.4° | 179.7° |
| C6 | C8 | C9 | C10 | 178.0° | 180.0° |
| C8 | C6 | C5 | H5 | 62.2° | 60.0° |
| C8 | C6 | C7 | H8 | 102.5° | 55.0° |
| C8 | C6 | C7 | H9 | 17.5° | 65.0° |
| C6 | C8 | C9 | H11 | 2.0° | 0.0° |
| C6 | C8 | C14 | H17 | 1.7° | 0.0° |
| C8 | C14 | C12 | H17 | 180.0° | 179.7° |
| C14 | C8 | C9 | C10 | 0.8° | 0.3° |
| C8 | C14 | C12 | O5 | 179.2° | 179.7° |
| C8 | C14 | C12 | C11 | 0.6° | 0.6° |
| C14 | C8 | C6 | H7 | 4.6° | 0.0° |
| C14 | C8 | C9 | H11 | 179.2° | 179.7° |
| C9 | C8 | C14 | C12 | 0.4° | 0.6° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C6 | H7 | 174.1° | 179.7° |
| C8 | C9 | C10 | H12 | 179.9° | 179.9° |
| C9 | C8 | C14 | H17 | 179.6° | 179.7° |
| C14 | C12 | O5 | C13 | 16.7° | 0.3° |
| C14 | C12 | O5 | C11 | 179.7° | 179.7° |
| C14 | C12 | C11 | C10 | 1.2° | 0.3° |
| C14 | C12 | C11 | O4 | 179.2° | 179.7° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | O4 | 178.9° | 180.0° |
| C13 | O5 | C12 | C11 | 163.0° | 180.0° |
| O5 | C13 | H14 | H15 | 120.0° | 120.0° |
| O5 | C13 | H14 | H16 | 120.0° | 120.0° |
| O5 | C13 | H15 | H16 | 120.0° | 119.9° |
| O5 | C12 | C11 | C10 | 178.5° | 180.0° |
| O5 | C12 | C11 | O4 | 0.5° | 0.0° |
| C12 | O5 | C13 | H14 | 180.0° | 60.0° |
| C12 | O5 | C13 | H15 | 60.0° | 60.1° |
| C12 | O5 | C13 | H16 | 60.0° | 180.0° |
| O5 | C12 | C14 | H17 | 0.8° | 0.0° |
| C12 | C11 | C10 | O4 | 178.0° | 179.9° |
| C12 | C11 | C10 | H12 | 179.1° | 180.0° |
| C12 | C11 | O4 | H13 | 180.0° | 90.0° |
| C11 | C12 | C14 | H17 | 179.4° | 179.7° |
| C11 | C10 | C9 | H11 | 179.9° | 180.0° |
| C10 | C11 | O4 | H13 | 2.0° | 90.0° |
| O4 | C11 | C10 | H12 | 1.1° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | O2 | H6 | 62.9° | 180.0° |
| H5 | C5 | C6 | H7 | 55.2° | 60.1° |
| H7 | C6 | C7 | H8 | 141.1° | 65.0° |
| H7 | C6 | C7 | H9 | 98.9° | 175.0° |
| H8 | C7 | O3 | H10 | 59.9° | 60.0° |
| H9 | C7 | O3 | H10 | 60.0° | 60.0° |
| H11 | C9 | C10 | H12 | 0.1° | 0.1° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| H18 | C15 | C16 | H19 | 2.3° | 0.0° |
