A1D8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.39Å | |
| C10 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O11 | C2 | sing | 1.34Å | 1.38Å | |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | C12 | doub | 1.37Å | 1.34Å | |
| C12 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| C19 | O20 | sing | 1.36Å | 1.37Å | |
| C19 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.36Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O8 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C9 | 119.8° | 119.7° |
| O8 | C7 | C6 | 119.7° | 119.7° |
| C7 | O8 | H6 | 109.5° | 114.1° |
| C9 | C7 | C6 | 120.5° | 120.5° |
| C7 | C9 | C10 | 118.0° | 120.1° |
| C7 | C9 | H7 | 121.0° | 119.9° |
| C7 | C6 | C5 | 120.2° | 119.9° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C9 | C10 | O11 | 125.3° | 131.3° |
| C9 | C10 | C4 | 123.0° | 119.0° |
| C10 | C9 | H7 | 121.0° | 119.9° |
| C6 | C5 | C4 | 120.2° | 119.8° |
| C6 | C5 | H4 | 119.9° | 120.1° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| O11 | C10 | C4 | 111.6° | 109.7° |
| C10 | O11 | C2 | 108.0° | 112.2° |
| C10 | C4 | C5 | 118.0° | 120.6° |
| C10 | C4 | C3 | 106.5° | 106.2° |
| C5 | C4 | C3 | 135.5° | 133.2° |
| C4 | C5 | H4 | 119.9° | 120.1° |
| O11 | C2 | C3 | 108.6° | 107.6° |
| O11 | C2 | O1 | 120.6° | 126.2° |
| C4 | C3 | C2 | 105.2° | 104.3° |
| C4 | C3 | C12 | 121.5° | 127.8° |
| C3 | C2 | O1 | 130.7° | 126.2° |
| C2 | C3 | C12 | 133.2° | 127.8° |
| C3 | C12 | C13 | 132.9° | 120.0° |
| C3 | C12 | H1 | 113.6° | 120.0° |
| C12 | C13 | C23 | 126.0° | 120.1° |
| C12 | C13 | C14 | 115.2° | 120.1° |
| C13 | C12 | H1 | 113.6° | 120.0° |
| C23 | C13 | C14 | 118.8° | 119.8° |
| C13 | C23 | C19 | 120.3° | 119.8° |
| C13 | C23 | H16 | 119.8° | 120.1° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | H2 | 119.3° | 120.0° |
| C23 | C19 | O20 | 124.7° | 120.0° |
| C23 | C19 | C16 | 119.9° | 120.0° |
| C19 | C23 | H16 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.6° | 120.2° |
| C15 | C14 | H2 | 119.2° | 120.0° |
| C14 | C15 | H3 | 120.2° | 119.9° |
| C22 | C21 | O20 | 107.4° | 109.4° |
| C22 | C21 | H11 | 110.0° | 109.5° |
| C22 | C21 | H12 | 110.0° | 109.5° |
| C21 | C22 | H13 | 109.5° | 109.5° |
| C21 | C22 | H14 | 109.5° | 109.5° |
| C21 | C22 | H15 | 109.4° | 109.5° |
| C21 | O20 | C19 | 119.2° | 117.0° |
| O20 | C21 | H11 | 110.0° | 109.5° |
| O20 | C21 | H12 | 110.0° | 109.5° |
| O20 | C19 | C16 | 115.4° | 120.0° |
| C19 | C16 | C15 | 120.0° | 120.2° |
| C19 | C16 | O17 | 115.5° | 119.9° |
| C15 | C16 | O17 | 124.5° | 119.9° |
| C16 | C15 | H3 | 120.2° | 119.9° |
| C16 | O17 | C18 | 117.5° | 117.0° |
| O17 | C18 | H8 | 109.5° | 109.4° |
| O17 | C18 | H9 | 109.5° | 109.5° |
| O17 | C18 | H10 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.4° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.4° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C9 | C6 | 179.2° | 179.5° |
| O8 | C7 | C9 | C10 | 178.9° | 180.0° |
| O8 | C7 | C6 | C5 | 179.1° | 179.7° |
| O8 | C7 | C6 | H5 | 0.9° | 0.2° |
| O8 | C7 | C9 | H7 | 1.1° | 0.6° |
| C7 | C9 | C10 | H7 | 180.0° | 179.5° |
| C9 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C9 | C10 | O11 | 179.8° | 179.8° |
| C7 | C9 | C10 | C4 | 0.6° | 0.5° |
| C9 | C7 | C6 | H5 | 179.9° | 179.7° |
| C9 | C7 | O8 | H6 | 180.0° | 90.0° |
| C6 | C7 | C9 | C10 | 0.3° | 0.5° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C7 | O8 | H6 | 0.8° | 89.5° |
| C6 | C7 | C9 | H7 | 179.7° | 180.0° |
| C9 | C10 | O11 | C4 | 179.7° | 179.8° |
| C9 | C10 | C4 | C5 | 0.6° | 0.2° |
| C9 | C10 | O11 | C2 | 180.0° | 179.7° |
| C9 | C10 | C4 | C3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C10 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.6° | 180.0° |
| O11 | C10 | C4 | C5 | 179.7° | 180.0° |
| O11 | C10 | C4 | C3 | 0.3° | 0.0° |
| C10 | O11 | C2 | C3 | 0.1° | 0.1° |
| C10 | O11 | C2 | O1 | 179.3° | 180.0° |
| O11 | C10 | C9 | H7 | 0.2° | 0.3° |
| C10 | C4 | C5 | C3 | 179.3° | 179.9° |
| C4 | C10 | O11 | C2 | 0.3° | 0.1° |
| C10 | C4 | C3 | C2 | 0.2° | 0.0° |
| C10 | C4 | C3 | C12 | 177.8° | 180.0° |
| C10 | C4 | C5 | H4 | 179.7° | 179.9° |
| C4 | C10 | C9 | H7 | 179.4° | 179.9° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C12 | 2.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| O11 | C2 | C3 | C4 | 0.0° | 0.0° |
| O11 | C2 | C3 | O1 | 179.4° | 179.9° |
| O11 | C2 | C3 | C12 | 177.3° | 180.0° |
| C4 | C3 | C2 | C12 | 177.3° | 180.0° |
| C4 | C3 | C2 | O1 | 179.4° | 179.9° |
| C4 | C3 | C12 | C13 | 176.0° | 171.6° |
| C4 | C3 | C12 | H1 | 4.0° | 8.4° |
| C3 | C4 | C5 | H4 | 0.4° | 0.0° |
| C2 | C3 | C12 | C13 | 7.1° | 8.4° |
| C2 | C3 | C12 | H1 | 172.9° | 171.6° |
| O1 | C2 | C3 | C12 | 3.3° | 0.1° |
| C3 | C12 | C13 | H1 | 180.0° | 180.0° |
| C3 | C12 | C13 | C23 | 17.3° | 142.0° |
| C3 | C12 | C13 | C14 | 165.0° | 38.3° |
| C12 | C13 | C23 | C14 | 177.6° | 179.8° |
| C12 | C13 | C23 | C19 | 177.6° | 179.7° |
| C12 | C13 | C14 | C15 | 177.9° | 180.0° |
| C12 | C13 | C14 | H2 | 2.1° | 0.1° |
| C12 | C13 | C23 | H16 | 2.4° | 0.1° |
| C13 | C23 | C19 | H16 | 180.0° | 179.8° |
| C23 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C23 | C19 | O20 | 179.9° | 179.7° |
| C13 | C23 | C19 | C16 | 0.0° | 0.5° |
| C23 | C13 | C12 | H1 | 162.7° | 38.0° |
| C23 | C13 | C14 | H2 | 180.0° | 179.8° |
| C14 | C13 | C23 | C19 | 0.0° | 0.5° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H1 | 15.0° | 141.8° |
| C13 | C14 | C15 | H3 | 179.9° | 180.0° |
| C14 | C13 | C23 | H16 | 180.0° | 179.7° |
| C23 | C19 | O20 | C21 | 0.6° | 0.2° |
| C23 | C19 | O20 | C16 | 179.9° | 179.8° |
| C23 | C19 | C16 | C15 | 0.1° | 0.2° |
| C23 | C19 | C16 | O17 | 178.5° | 179.7° |
| C14 | C15 | C16 | C19 | 0.1° | 0.1° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 178.4° | 180.0° |
| C22 | C21 | O20 | H11 | 119.7° | 120.0° |
| C22 | C21 | O20 | H12 | 119.7° | 120.0° |
| C22 | C21 | O20 | C19 | 179.4° | 180.0° |
| C22 | C21 | H11 | H12 | 120.9° | 120.0° |
| C21 | C22 | H13 | H14 | 120.0° | 120.0° |
| C21 | C22 | H13 | H15 | 120.0° | 120.1° |
| C21 | C22 | H14 | H15 | 120.0° | 120.1° |
| C21 | O20 | C19 | C16 | 179.5° | 180.0° |
| O20 | C21 | H11 | H12 | 121.0° | 120.0° |
| O20 | C21 | C22 | H13 | 180.0° | 180.0° |
| O20 | C21 | C22 | H14 | 60.0° | 60.0° |
| O20 | C21 | C22 | H15 | 60.0° | 60.0° |
| O20 | C19 | C16 | C15 | 180.0° | 180.0° |
| O20 | C19 | C16 | O17 | 1.4° | 0.1° |
| C19 | O20 | C21 | H11 | 59.7° | 60.0° |
| C19 | O20 | C21 | H12 | 60.9° | 60.0° |
| O20 | C19 | C23 | H16 | 0.1° | 0.1° |
| C19 | C16 | C15 | O17 | 178.5° | 179.9° |
| C19 | C16 | O17 | C18 | 174.4° | 179.9° |
| C19 | C16 | C15 | H3 | 179.9° | 180.0° |
| C16 | C19 | C23 | H16 | 180.0° | 179.7° |
| C15 | C16 | O17 | C18 | 4.2° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| O17 | C16 | C15 | H3 | 1.6° | 0.1° |
| C16 | O17 | C18 | H8 | 180.0° | 60.0° |
| C16 | O17 | C18 | H9 | 60.0° | 60.0° |
| C16 | O17 | C18 | H10 | 60.0° | 180.0° |
| O17 | C18 | H8 | H9 | 120.0° | 120.0° |
| O17 | C18 | H8 | H10 | 120.0° | 120.0° |
| O17 | C18 | H9 | H10 | 120.0° | 120.0° |
| H2 | C14 | C15 | H3 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H8 | C18 | H9 | H10 | 119.9° | 120.0° |
| H11 | C21 | C22 | H13 | 60.3° | 60.1° |
| H11 | C21 | C22 | H14 | 59.7° | 180.0° |
| H11 | C21 | C22 | H15 | 179.7° | 60.0° |
| H12 | C21 | C22 | H13 | 60.3° | 60.0° |
| H12 | C21 | C22 | H14 | 179.7° | 60.0° |
| H12 | C21 | C22 | H15 | 59.7° | 180.0° |
| H13 | C22 | H14 | H15 | 120.0° | 119.9° |
