FDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O2 | sing | 1.34Å | 1.36Å | |
| C3 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | C4 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O3 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.36Å | |
| C10 | C11 | sing | 1.51Å | 1.42Å | |
| C10 | C14 | sing | 1.51Å | 1.38Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.48Å | 1.35Å | |
| C20 | O4 | doub | 1.21Å | 1.36Å | |
| C20 | O5 | sing | 1.35Å | 1.27Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 115.7° | 120.0° |
| O1 | C1 | C13 | 124.7° | 119.9° |
| C1 | O1 | HO1 | 115.6° | 106.8° |
| C2 | C1 | C13 | 119.7° | 120.1° |
| C1 | C2 | C3 | 118.4° | 120.5° |
| C1 | C2 | H2 | 120.3° | 119.7° |
| C1 | C13 | C12 | 121.0° | 119.6° |
| C1 | C13 | H13 | 120.6° | 120.2° |
| C3 | C2 | H2 | 121.3° | 119.8° |
| C2 | C3 | O2 | 117.5° | 117.9° |
| C2 | C3 | C11 | 122.3° | 118.8° |
| O2 | C3 | C11 | 120.3° | 123.2° |
| C3 | O2 | C4 | 120.5° | 114.6° |
| C3 | C11 | C10 | 119.3° | 120.0° |
| C3 | C11 | C12 | 120.2° | 120.7° |
| O2 | C4 | C5 | 118.1° | 118.0° |
| O2 | C4 | C9 | 120.0° | 123.2° |
| C5 | C4 | C9 | 121.9° | 118.8° |
| C4 | C5 | C6 | 118.3° | 120.5° |
| C4 | C5 | H5 | 121.4° | 119.8° |
| C4 | C9 | C8 | 120.6° | 120.7° |
| C4 | C9 | C10 | 120.8° | 120.0° |
| C6 | C5 | H5 | 120.4° | 119.8° |
| C5 | C6 | O3 | 113.2° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| O3 | C6 | C7 | 126.7° | 119.9° |
| C6 | O3 | HO3 | 113.3° | 106.8° |
| C6 | C7 | C8 | 120.6° | 119.6° |
| C6 | C7 | H7 | 121.0° | 120.2° |
| C8 | C7 | H7 | 118.4° | 120.2° |
| C7 | C8 | C9 | 118.6° | 120.3° |
| C7 | C8 | H8 | 121.8° | 119.9° |
| C9 | C8 | H8 | 119.6° | 119.8° |
| C8 | C9 | C10 | 118.6° | 119.3° |
| C9 | C10 | C11 | 119.1° | 108.2° |
| C9 | C10 | C14 | 118.8° | 109.7° |
| C9 | C10 | H10 | 112.6° | 109.8° |
| C11 | C10 | C14 | 122.0° | 109.7° |
| C11 | C10 | H10 | 80.0° | 109.7° |
| C10 | C11 | C12 | 120.5° | 119.3° |
| C14 | C10 | H10 | 82.8° | 109.7° |
| C10 | C14 | C15 | 114.0° | 120.0° |
| C10 | C14 | C19 | 125.6° | 120.1° |
| C11 | C12 | C13 | 118.5° | 120.3° |
| C11 | C12 | H12 | 119.2° | 119.9° |
| C13 | C12 | H12 | 122.3° | 119.9° |
| C12 | C13 | H13 | 118.4° | 120.2° |
| C15 | C14 | C19 | 120.4° | 119.9° |
| C14 | C15 | C16 | 117.3° | 120.1° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C14 | C19 | C18 | 122.5° | 119.7° |
| C14 | C19 | C20 | 119.6° | 120.2° |
| C16 | C15 | H15 | 122.4° | 119.9° |
| C15 | C16 | C17 | 123.3° | 120.3° |
| C15 | C16 | H16 | 116.2° | 119.8° |
| C17 | C16 | H16 | 120.5° | 119.9° |
| C16 | C17 | C18 | 118.8° | 120.1° |
| C16 | C17 | H17 | 124.0° | 119.9° |
| C18 | C17 | H17 | 117.1° | 119.9° |
| C17 | C18 | C19 | 117.7° | 119.9° |
| C17 | C18 | H18 | 118.5° | 120.1° |
| C19 | C18 | H18 | 123.9° | 120.1° |
| C18 | C19 | C20 | 117.9° | 120.1° |
| C19 | C20 | O4 | 116.6° | 120.0° |
| C19 | C20 | O5 | 128.1° | 120.1° |
| O4 | C20 | O5 | 115.2° | 119.9° |
| C20 | O5 | HO5 | 128.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C13 | 178.8° | 179.9° |
| O1 | C1 | C2 | C3 | 178.6° | 179.9° |
| O1 | C1 | C2 | H2 | 1.4° | 0.0° |
| O1 | C1 | C13 | C12 | 179.0° | 179.5° |
| O1 | C1 | C13 | H13 | 1.0° | 0.5° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O2 | 179.6° | 178.8° |
| C1 | C2 | C3 | C11 | 0.6° | 0.9° |
| C2 | C1 | C13 | C12 | 0.3° | 0.5° |
| C2 | C1 | C13 | H13 | 179.7° | 179.6° |
| C13 | C1 | O1 | HO1 | 1.3° | 90.0° |
| C13 | C1 | C2 | C3 | 0.2° | 0.1° |
| C13 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C13 | C12 | C11 | 0.4° | 0.3° |
| C1 | C13 | C12 | H13 | 180.0° | 180.0° |
| C1 | C13 | C12 | H12 | 179.6° | 179.7° |
| C2 | C3 | O2 | C11 | 179.8° | 179.7° |
| C2 | C3 | O2 | C4 | 179.8° | 151.7° |
| C2 | C3 | C11 | C10 | 178.3° | 178.3° |
| C2 | C3 | C11 | C12 | 0.5° | 1.1° |
| H2 | C2 | C3 | O2 | 0.4° | 1.1° |
| H2 | C2 | C3 | C11 | 179.4° | 179.2° |
| C3 | O2 | C4 | C5 | 179.5° | 152.5° |
| C3 | O2 | C4 | C9 | 0.6° | 28.9° |
| O2 | C3 | C11 | C10 | 1.5° | 2.0° |
| O2 | C3 | C11 | C12 | 179.8° | 178.6° |
| C11 | C3 | O2 | C4 | 0.0° | 28.6° |
| C3 | C11 | C10 | C9 | 2.5° | 22.4° |
| C3 | C11 | C10 | C12 | 178.7° | 179.4° |
| C3 | C11 | C10 | C14 | 177.2° | 97.3° |
| C3 | C11 | C10 | H10 | 107.9° | 142.1° |
| C3 | C11 | C12 | C13 | 0.0° | 0.5° |
| C3 | C11 | C12 | H12 | 180.0° | 179.5° |
| O2 | C4 | C5 | C9 | 179.9° | 178.6° |
| O2 | C4 | C5 | C6 | 179.6° | 178.0° |
| O2 | C4 | C5 | H5 | 0.5° | 2.0° |
| O2 | C4 | C9 | C8 | 179.9° | 177.7° |
| O2 | C4 | C9 | C10 | 0.5° | 2.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.8° |
| C5 | C4 | C9 | C10 | 179.4° | 178.9° |
| C9 | C4 | C5 | C6 | 0.3° | 0.6° |
| C9 | C4 | C5 | H5 | 179.6° | 179.4° |
| C4 | C9 | C8 | C7 | 0.3° | 0.5° |
| C4 | C9 | C8 | C10 | 179.4° | 179.7° |
| C4 | C9 | C8 | H8 | 179.6° | 179.5° |
| C4 | C9 | C10 | C11 | 2.0° | 22.1° |
| C4 | C9 | C10 | C14 | 176.9° | 97.6° |
| C4 | C9 | C10 | H10 | 88.9° | 141.8° |
| C5 | C6 | O3 | C7 | 179.6° | 179.9° |
| C5 | C6 | O3 | HO3 | 180.0° | 90.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| H5 | C5 | C6 | O3 | 0.8° | 0.0° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| O3 | C6 | C7 | C8 | 179.5° | 179.6° |
| O3 | C6 | C7 | H7 | 0.5° | 0.3° |
| C7 | C6 | O3 | HO3 | 0.5° | 90.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.1° | 179.2° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 178.5° | 157.6° |
| C8 | C9 | C10 | C14 | 3.7° | 82.7° |
| C8 | C9 | C10 | H10 | 90.5° | 37.9° |
| H8 | C8 | C9 | C10 | 0.9° | 0.8° |
| C9 | C10 | C11 | C14 | 174.7° | 119.7° |
| C9 | C10 | C11 | H10 | 110.4° | 119.8° |
| C9 | C10 | C14 | H10 | 111.9° | 120.6° |
| C9 | C10 | C11 | C12 | 178.7° | 157.1° |
| C9 | C10 | C14 | C15 | 70.3° | 65.5° |
| C9 | C10 | C14 | C19 | 106.3° | 113.9° |
| C11 | C10 | C14 | H10 | 73.4° | 120.6° |
| C10 | C11 | C12 | C13 | 178.7° | 178.9° |
| C10 | C11 | C12 | H12 | 1.3° | 1.1° |
| C11 | C10 | C14 | C15 | 104.3° | 53.3° |
| C11 | C10 | C14 | C19 | 79.0° | 127.3° |
| C14 | C10 | C11 | C12 | 4.1° | 83.2° |
| C10 | C14 | C15 | C19 | 176.9° | 179.4° |
| C10 | C14 | C15 | C16 | 177.2° | 180.0° |
| C10 | C14 | C15 | H15 | 2.7° | 0.3° |
| C10 | C14 | C19 | C18 | 179.1° | 180.0° |
| C10 | C14 | C19 | C20 | 3.1° | 0.4° |
| H10 | C10 | C11 | C12 | 70.8° | 37.3° |
| H10 | C10 | C14 | C15 | 177.8° | 173.9° |
| H10 | C10 | C14 | C19 | 5.6° | 6.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 179.8° |
| H12 | C12 | C13 | H13 | 0.4° | 0.2° |
| C14 | C15 | C16 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 1.6° | 0.3° |
| C14 | C15 | C16 | H16 | 178.4° | 179.7° |
| C15 | C14 | C19 | C18 | 2.6° | 0.6° |
| C15 | C14 | C19 | C20 | 179.6° | 179.7° |
| C19 | C14 | C15 | C16 | 0.3° | 0.6° |
| C19 | C14 | C15 | H15 | 179.6° | 179.7° |
| C14 | C19 | C18 | C17 | 2.9° | 0.3° |
| C14 | C19 | C18 | C20 | 177.8° | 179.7° |
| C14 | C19 | C18 | H18 | 177.1° | 179.7° |
| C14 | C19 | C20 | O4 | 126.0° | 41.3° |
| C14 | C19 | C20 | O5 | 58.0° | 138.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.2° | 0.0° |
| C15 | C16 | C17 | H17 | 178.8° | 180.0° |
| H15 | C15 | C16 | C17 | 178.5° | 180.0° |
| H15 | C15 | C16 | H16 | 1.5° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C16 | C17 | C18 | H18 | 179.1° | 180.0° |
| H16 | C16 | C17 | C18 | 178.7° | 180.0° |
| H16 | C16 | C17 | H17 | 1.2° | 0.0° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.2° | 179.9° |
| H17 | C17 | C18 | C19 | 179.0° | 180.0° |
| H17 | C17 | C18 | H18 | 1.0° | 0.0° |
| C18 | C19 | C20 | O4 | 51.9° | 139.1° |
| C18 | C19 | C20 | O5 | 124.1° | 41.0° |
| H18 | C18 | C19 | C20 | 0.7° | 0.1° |
| C19 | C20 | O4 | O5 | 176.5° | 179.9° |
| C19 | C20 | O5 | HO5 | 180.0° | 179.9° |
| O4 | C20 | O5 | HO5 | 4.0° | 0.1° |
