A1AE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C17 | sing | 1.36Å | 1.36Å | |
| O4 | C12 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C13 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.39Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | |
| C19 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.39Å | |
| C13 | C8 | sing | 1.48Å | 1.39Å | |
| C11 | C10 | sing | 1.48Å | 1.39Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.39Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.39Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | O6 | sing | 1.36Å | 1.36Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| O6 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O5 | C17 | 110.2° | 117.0° |
| O5 | C20 | H12 | 109.5° | 109.4° |
| O5 | C20 | H13 | 109.4° | 109.5° |
| O5 | C20 | H14 | 109.5° | 109.4° |
| O5 | C17 | C16 | 120.3° | 119.9° |
| O5 | C17 | C18 | 119.9° | 119.9° |
| O4 | C12 | C13 | 119.6° | 120.0° |
| O4 | C12 | C11 | 120.3° | 120.0° |
| C12 | O4 | H9 | 109.5° | 114.0° |
| C16 | C17 | C18 | 119.8° | 120.2° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C17 | C16 | H11 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.3° | 119.9° |
| C16 | C15 | H10 | 119.8° | 120.0° |
| C15 | C16 | H11 | 120.0° | 120.0° |
| C18 | C19 | C14 | 119.9° | 119.9° |
| C19 | C18 | H15 | 119.8° | 119.9° |
| C18 | C19 | H16 | 120.0° | 120.1° |
| O3 | C13 | C12 | 119.6° | 120.0° |
| O3 | C13 | C8 | 120.3° | 120.0° |
| C15 | C14 | C19 | 119.7° | 119.9° |
| C15 | C14 | C11 | 119.3° | 120.1° |
| C14 | C15 | H10 | 119.9° | 120.1° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | C8 | 120.1° | 120.0° |
| C12 | C11 | C14 | 120.9° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C19 | C14 | C11 | 121.0° | 120.1° |
| C14 | C19 | H16 | 120.1° | 120.0° |
| C14 | C11 | C10 | 119.3° | 120.0° |
| C13 | C8 | C5 | 121.2° | 120.0° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | O2 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.1° | 119.9° |
| C6 | C7 | C2 | 120.1° | 120.1° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C5 | C8 | 119.5° | 120.1° |
| C6 | C5 | C4 | 119.8° | 119.8° |
| C5 | C6 | H5 | 119.9° | 120.1° |
| C5 | C8 | C9 | 119.0° | 120.0° |
| C8 | C5 | C4 | 120.6° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | O6 | 120.2° | 120.0° |
| C7 | C2 | O1 | 120.0° | 119.9° |
| C7 | C2 | C3 | 119.6° | 120.2° |
| C2 | C7 | H4 | 119.9° | 119.9° |
| C9 | C10 | O2 | 119.6° | 120.0° |
| C10 | C9 | O6 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | H7 | 120.0° | 120.0° |
| C9 | O6 | H8 | 109.5° | 114.0° |
| O1 | C2 | C3 | 120.3° | 120.0° |
| C2 | O1 | C1 | 110.2° | 117.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.8° | 119.9° |
| C3 | C4 | H7 | 120.0° | 120.1° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O5 | C17 | C16 | 37.5° | 179.9° |
| C20 | O5 | C17 | C18 | 144.6° | 0.0° |
| O5 | C20 | H12 | H13 | 120.0° | 120.0° |
| O5 | C20 | H12 | H14 | 120.0° | 119.9° |
| O5 | C20 | H13 | H14 | 120.0° | 120.0° |
| O5 | C17 | C16 | C18 | 177.9° | 179.9° |
| O5 | C17 | C16 | C15 | 179.6° | 180.0° |
| O5 | C17 | C18 | C19 | 178.8° | 179.8° |
| O5 | C17 | C16 | H11 | 0.5° | 0.0° |
| C17 | O5 | C20 | H12 | 180.0° | 180.0° |
| C17 | O5 | C20 | H13 | 60.0° | 60.0° |
| C17 | O5 | C20 | H14 | 60.0° | 60.0° |
| O5 | C17 | C18 | H15 | 1.2° | 0.0° |
| O4 | C12 | C13 | O3 | 0.0° | 0.0° |
| O4 | C12 | C13 | C11 | 179.3° | 179.9° |
| O4 | C12 | C11 | C14 | 2.8° | 0.1° |
| O4 | C12 | C13 | C8 | 180.0° | 180.0° |
| O4 | C12 | C11 | C10 | 179.4° | 179.8° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.2° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C15 | H10 | 178.3° | 179.9° |
| C16 | C17 | C18 | H15 | 179.1° | 180.0° |
| C18 | C17 | C16 | C15 | 1.7° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | H11 | 178.3° | 179.9° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.9° | 0.3° |
| C16 | C15 | C14 | C11 | 179.5° | 180.0° |
| C18 | C19 | C14 | C15 | 0.1° | 0.5° |
| C18 | C19 | C14 | H16 | 180.0° | 179.5° |
| C18 | C19 | C14 | C11 | 179.7° | 179.7° |
| O3 | C13 | C12 | C8 | 180.0° | 180.0° |
| O3 | C13 | C12 | C11 | 179.3° | 180.0° |
| O3 | C13 | C8 | C5 | 1.1° | 0.0° |
| O3 | C13 | C8 | C9 | 179.9° | 179.7° |
| C15 | C14 | C11 | C12 | 139.1° | 115.0° |
| C15 | C14 | C19 | C11 | 179.6° | 179.7° |
| C15 | C14 | C11 | C10 | 37.5° | 65.2° |
| C14 | C15 | C16 | H11 | 178.3° | 180.0° |
| C15 | C14 | C19 | H16 | 179.9° | 179.9° |
| C13 | C12 | C11 | C14 | 177.9° | 180.0° |
| C13 | C12 | C11 | C10 | 1.3° | 0.3° |
| C12 | C13 | C8 | C5 | 178.9° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.3° |
| C13 | C12 | O4 | H9 | 0.0° | 0.0° |
| C12 | C11 | C14 | C19 | 40.5° | 65.2° |
| C12 | C11 | C14 | C10 | 176.6° | 179.7° |
| C11 | C12 | C13 | C8 | 0.7° | 0.0° |
| C12 | C11 | C10 | C9 | 1.1° | 0.3° |
| C12 | C11 | C10 | O2 | 179.4° | 179.7° |
| C11 | C12 | O4 | H9 | 179.3° | 180.0° |
| C19 | C14 | C11 | C10 | 142.9° | 114.5° |
| C19 | C14 | C15 | H10 | 179.1° | 179.8° |
| C14 | C19 | C18 | H15 | 179.9° | 179.7° |
| C14 | C11 | C10 | C9 | 177.8° | 180.0° |
| C14 | C11 | C10 | O2 | 2.8° | 0.0° |
| C11 | C14 | C15 | H10 | 0.5° | 0.1° |
| C11 | C14 | C19 | H16 | 0.3° | 0.2° |
| C13 | C8 | C5 | C6 | 119.8° | 65.3° |
| C13 | C8 | C5 | C9 | 178.8° | 179.7° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C13 | C8 | C5 | C4 | 64.5° | 115.0° |
| C13 | C8 | C9 | O6 | 179.8° | 179.7° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | O2 | 179.5° | 180.0° |
| C11 | C10 | C9 | O6 | 179.6° | 179.9° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C8 | 177.3° | 180.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.6° | 0.3° |
| C6 | C7 | C2 | O1 | 178.7° | 180.0° |
| C6 | C7 | C2 | C3 | 2.0° | 0.3° |
| C6 | C5 | C8 | C4 | 175.7° | 179.7° |
| C6 | C5 | C8 | C9 | 59.0° | 115.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 2.0° | 0.3° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C6 | C5 | C4 | H7 | 178.0° | 179.8° |
| C5 | C8 | C9 | C10 | 179.1° | 180.0° |
| C5 | C8 | C9 | O6 | 1.0° | 0.1° |
| C8 | C5 | C4 | C3 | 177.7° | 180.0° |
| C8 | C5 | C6 | H5 | 2.7° | 0.0° |
| C8 | C5 | C4 | H7 | 2.4° | 0.0° |
| C8 | C9 | C10 | O6 | 179.9° | 179.9° |
| C8 | C9 | C10 | O2 | 179.8° | 180.0° |
| C9 | C8 | C5 | C4 | 116.7° | 64.7° |
| C8 | C9 | O6 | H8 | 179.8° | 180.0° |
| C7 | C2 | O1 | C3 | 176.7° | 179.7° |
| C7 | C2 | C3 | C4 | 1.5° | 0.3° |
| C7 | C2 | O1 | C1 | 141.3° | 0.3° |
| C2 | C7 | C6 | H5 | 179.6° | 180.0° |
| C7 | C2 | C3 | H6 | 178.5° | 179.7° |
| C10 | C9 | O6 | H8 | 0.0° | 0.1° |
| O2 | C10 | C9 | O6 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 178.4° | 179.7° |
| C5 | C4 | C3 | H6 | 179.5° | 180.0° |
| O1 | C2 | C3 | C4 | 178.3° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C7 | H4 | 1.3° | 0.0° |
| O1 | C2 | C3 | H6 | 1.7° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | O1 | C1 | 41.9° | 180.0° |
| C3 | C2 | C7 | H4 | 178.1° | 179.7° |
| C2 | C3 | C4 | H7 | 179.6° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C7 | C6 | H5 | 0.4° | 0.0° |
| H6 | C3 | C4 | H7 | 0.5° | 0.0° |
| H10 | C15 | C16 | H11 | 1.7° | 0.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C19 | H16 | 0.2° | 0.2° |
