A1D6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.42Å | 1.44Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.35Å | 1.38Å | |
| O3 | C4 | sing | 1.34Å | 1.37Å | |
| O4 | C6 | doub | 1.22Å | 1.24Å | |
| C3 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| O5 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O6 | C18 | sing | 1.36Å | 1.36Å | |
| C18 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | O7 | sing | 1.35Å | 1.38Å | |
| O7 | C21 | sing | 1.34Å | 1.37Å | |
| C22 | C21 | sing | 1.48Å | 1.47Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| O8 | C25 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C28 | doub | 1.36Å | 1.35Å | |
| C28 | C29 | sing | 1.41Å | 1.44Å | |
| C19 | C29 | sing | 1.47Å | 1.46Å | |
| C29 | O9 | doub | 1.22Å | 1.24Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| O8 | H14 | sing | 0.97Å | 0.95Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.1° | 120.0° |
| O | C | C14 | 120.2° | 119.9° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 120.1° | 120.3° |
| C1 | C | C14 | 120.7° | 120.0° |
| C | C1 | H1 | 119.9° | 119.8° |
| C1 | C2 | C3 | 120.6° | 120.2° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | C13 | 119.0° | 119.9° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C3 | C4 | C5 | 126.8° | 118.7° |
| C3 | C4 | O3 | 111.5° | 118.7° |
| C4 | C3 | C13 | 119.7° | 120.0° |
| C4 | C5 | C6 | 122.0° | 119.5° |
| C5 | C4 | O3 | 121.7° | 122.5° |
| C4 | C5 | H3 | 119.0° | 120.3° |
| C5 | C6 | C7 | 115.3° | 117.4° |
| C5 | C6 | O4 | 122.2° | 121.3° |
| C6 | C5 | H3 | 119.0° | 120.2° |
| C6 | C7 | C8 | 122.9° | 121.3° |
| C6 | C7 | C12 | 119.6° | 118.5° |
| C7 | C6 | O4 | 122.5° | 121.3° |
| C7 | C8 | O1 | 120.6° | 120.3° |
| C7 | C8 | C9 | 120.8° | 119.5° |
| C8 | C7 | C12 | 117.5° | 120.2° |
| O1 | C8 | C9 | 118.6° | 120.2° |
| C8 | O1 | H4 | 109.5° | 114.0° |
| C8 | C9 | C10 | 119.8° | 120.2° |
| C8 | C9 | H5 | 120.1° | 119.9° |
| C9 | C10 | O2 | 119.6° | 119.7° |
| C9 | C10 | C11 | 120.9° | 120.6° |
| C10 | C9 | H5 | 120.1° | 119.9° |
| O2 | C10 | C11 | 119.4° | 119.7° |
| C10 | O2 | H6 | 109.5° | 114.0° |
| C10 | C11 | C12 | 118.7° | 120.1° |
| C10 | C11 | H7 | 120.6° | 120.0° |
| C11 | C12 | C7 | 122.3° | 119.5° |
| C11 | C12 | O3 | 116.4° | 120.8° |
| C12 | C11 | H7 | 120.7° | 119.9° |
| C7 | C12 | O3 | 121.3° | 119.7° |
| C12 | O3 | C4 | 120.1° | 122.3° |
| C3 | C13 | C14 | 121.8° | 119.8° |
| C3 | C13 | H8 | 119.1° | 120.1° |
| C13 | C14 | C | 117.7° | 119.8° |
| C13 | C14 | C15 | 118.8° | 120.1° |
| C14 | C13 | H8 | 119.1° | 120.1° |
| C | C14 | C15 | 123.4° | 120.1° |
| C14 | C15 | C16 | 121.6° | 120.1° |
| C14 | C15 | C20 | 121.1° | 120.2° |
| C15 | C16 | O5 | 119.7° | 119.8° |
| C15 | C16 | C17 | 121.5° | 120.5° |
| C16 | C15 | C20 | 117.2° | 119.8° |
| O5 | C16 | C17 | 118.8° | 119.7° |
| C16 | O5 | H9 | 109.5° | 114.0° |
| C16 | C17 | C18 | 120.3° | 120.3° |
| C16 | C17 | H10 | 119.8° | 119.9° |
| C17 | C18 | O6 | 118.7° | 120.1° |
| C17 | C18 | C19 | 120.5° | 119.7° |
| C18 | C17 | H10 | 119.8° | 119.8° |
| O6 | C18 | C19 | 120.8° | 120.1° |
| C18 | O6 | H11 | 109.5° | 113.9° |
| C18 | C19 | C20 | 117.7° | 120.3° |
| C18 | C19 | C29 | 122.8° | 121.2° |
| C19 | C20 | C15 | 122.7° | 119.4° |
| C19 | C20 | O7 | 121.3° | 119.8° |
| C20 | C19 | C29 | 119.5° | 118.5° |
| C15 | C20 | O7 | 116.0° | 120.8° |
| C20 | O7 | C21 | 120.0° | 122.3° |
| O7 | C21 | C22 | 111.4° | 118.7° |
| O7 | C21 | C28 | 121.8° | 122.5° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C21 | C22 | C27 | 120.7° | 120.1° |
| C22 | C21 | C28 | 126.8° | 118.8° |
| C22 | C23 | C24 | 120.7° | 119.9° |
| C23 | C22 | C27 | 118.7° | 119.8° |
| C22 | C23 | H12 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.1° |
| C23 | C24 | H13 | 120.0° | 119.9° |
| C24 | C23 | H12 | 119.6° | 120.1° |
| C24 | C25 | O8 | 120.0° | 119.9° |
| C24 | C25 | C26 | 119.9° | 120.2° |
| C25 | C24 | H13 | 120.0° | 120.0° |
| O8 | C25 | C26 | 120.1° | 119.9° |
| C25 | O8 | H14 | 109.5° | 114.0° |
| C25 | C26 | C27 | 119.8° | 120.1° |
| C25 | C26 | H15 | 120.1° | 119.9° |
| C26 | C27 | C22 | 120.8° | 119.9° |
| C26 | C27 | H16 | 119.6° | 120.0° |
| C27 | C26 | H15 | 120.1° | 120.0° |
| C22 | C27 | H16 | 119.6° | 120.1° |
| C21 | C28 | C29 | 121.9° | 119.5° |
| C21 | C28 | H17 | 119.0° | 120.3° |
| C28 | C29 | C19 | 115.4° | 117.4° |
| C28 | C29 | O9 | 122.1° | 121.3° |
| C29 | C28 | H17 | 119.1° | 120.2° |
| C19 | C29 | O9 | 122.5° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C14 | 180.0° | 179.7° |
| O | C | C1 | C2 | 179.4° | 179.8° |
| O | C | C14 | C13 | 179.3° | 179.7° |
| O | C | C14 | C15 | 3.7° | 0.2° |
| O | C | C1 | H1 | 0.6° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C | C14 | C13 | 0.7° | 0.0° |
| C1 | C | C14 | C15 | 176.2° | 179.9° |
| C1 | C | O | H | 180.0° | 90.0° |
| C | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 174.0° | 180.0° |
| C1 | C2 | C3 | C13 | 1.2° | 0.1° |
| C2 | C1 | C | C14 | 0.6° | 0.0° |
| C2 | C3 | C4 | C13 | 175.2° | 180.0° |
| C2 | C3 | C4 | C5 | 24.5° | 0.0° |
| C2 | C3 | C4 | O3 | 154.8° | 179.8° |
| C2 | C3 | C13 | C14 | 2.6° | 0.0° |
| C2 | C3 | C13 | H8 | 177.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | O3 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 179.2° | 179.7° |
| C3 | C4 | O3 | C12 | 179.2° | 180.0° |
| C4 | C3 | C13 | C14 | 172.7° | 180.0° |
| C4 | C3 | C13 | H8 | 7.3° | 0.0° |
| C4 | C3 | C2 | H2 | 6.0° | 0.0° |
| C3 | C4 | C5 | H3 | 0.8° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.0° | 0.4° |
| C5 | C4 | O3 | C12 | 0.1° | 0.3° |
| C4 | C5 | C6 | O4 | 179.8° | 179.8° |
| C5 | C4 | C3 | C13 | 160.3° | 180.0° |
| C5 | C6 | C7 | O4 | 179.8° | 179.8° |
| C5 | C6 | C7 | C8 | 179.6° | 179.8° |
| C5 | C6 | C7 | C12 | 0.1° | 0.2° |
| C6 | C5 | C4 | O3 | 0.0° | 0.5° |
| C6 | C7 | C8 | C12 | 179.6° | 180.0° |
| C6 | C7 | C8 | O1 | 1.2° | 0.0° |
| C6 | C7 | C8 | C9 | 179.2° | 180.0° |
| C6 | C7 | C12 | C11 | 179.4° | 180.0° |
| C6 | C7 | C12 | O3 | 0.2° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C7 | C8 | O1 | C9 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C8 | C7 | C12 | O3 | 179.8° | 180.0° |
| C8 | C7 | C6 | O4 | 0.2° | 0.0° |
| C7 | C8 | C9 | H5 | 179.8° | 180.0° |
| C7 | C8 | O1 | H4 | 1.0° | 89.9° |
| O1 | C8 | C9 | C10 | 179.5° | 180.0° |
| O1 | C8 | C7 | C12 | 179.3° | 180.0° |
| O1 | C8 | C9 | H5 | 0.6° | 0.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | O2 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C9 | C8 | O1 | H4 | 179.4° | 90.1° |
| C9 | C10 | O2 | C11 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H7 | 179.6° | 180.0° |
| C9 | C10 | O2 | H6 | 180.0° | 90.0° |
| O2 | C10 | C11 | C12 | 179.0° | 180.0° |
| O2 | C10 | C11 | H7 | 1.0° | 0.0° |
| O2 | C10 | C9 | H5 | 0.8° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C10 | C11 | C12 | O3 | 179.4° | 180.0° |
| C11 | C10 | O2 | H6 | 0.5° | 90.0° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C11 | C12 | C7 | O3 | 179.6° | 180.0° |
| C11 | C12 | O3 | C4 | 179.4° | 180.0° |
| C7 | C12 | O3 | C4 | 0.2° | 0.0° |
| C12 | C7 | C6 | O4 | 179.7° | 180.0° |
| C7 | C12 | C11 | H7 | 179.8° | 180.0° |
| O3 | C12 | C11 | H7 | 0.6° | 0.1° |
| O3 | C4 | C3 | C13 | 20.4° | 0.3° |
| O3 | C4 | C5 | H3 | 179.9° | 179.7° |
| O4 | C6 | C5 | H3 | 0.2° | 0.0° |
| C3 | C13 | C14 | H8 | 180.0° | 180.0° |
| C3 | C13 | C14 | C | 2.3° | 0.0° |
| C3 | C13 | C14 | C15 | 174.8° | 179.9° |
| C13 | C3 | C2 | H2 | 178.8° | 180.0° |
| C13 | C14 | C | C15 | 176.9° | 180.0° |
| C13 | C14 | C15 | C16 | 133.2° | 90.0° |
| C13 | C14 | C15 | C20 | 45.4° | 90.0° |
| C | C14 | C15 | C16 | 49.9° | 90.0° |
| C | C14 | C15 | C20 | 131.5° | 90.0° |
| C14 | C | O | H | 0.1° | 89.7° |
| C | C14 | C13 | H8 | 177.7° | 180.0° |
| C14 | C | C1 | H1 | 179.4° | 180.0° |
| C14 | C15 | C16 | C20 | 178.6° | 180.0° |
| C14 | C15 | C16 | O5 | 1.7° | 0.0° |
| C14 | C15 | C16 | C17 | 178.4° | 180.0° |
| C14 | C15 | C20 | C19 | 178.1° | 180.0° |
| C14 | C15 | C20 | O7 | 1.1° | 0.1° |
| C15 | C14 | C13 | H8 | 5.2° | 0.1° |
| C15 | C16 | O5 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.6° | 0.1° |
| C16 | C15 | C20 | O7 | 179.7° | 180.0° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C15 | C16 | O5 | H9 | 180.0° | 90.0° |
| O5 | C16 | C17 | C18 | 179.9° | 180.0° |
| O5 | C16 | C15 | C20 | 179.7° | 180.0° |
| O5 | C16 | C17 | H10 | 0.1° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | O6 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.0° |
| C17 | C16 | O5 | H9 | 0.0° | 90.0° |
| C17 | C18 | O6 | C19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | C29 | 179.2° | 180.0° |
| C17 | C18 | O6 | H11 | 179.6° | 90.0° |
| O6 | C18 | C19 | C20 | 179.9° | 180.0° |
| O6 | C18 | C19 | C29 | 0.6° | 0.0° |
| O6 | C18 | C17 | H10 | 0.4° | 0.0° |
| C18 | C19 | C20 | C29 | 179.3° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.1° |
| C18 | C19 | C20 | O7 | 179.5° | 180.0° |
| C18 | C19 | C29 | C28 | 179.0° | 179.8° |
| C18 | C19 | C29 | O9 | 1.0° | 0.0° |
| C19 | C18 | O6 | H11 | 0.2° | 90.0° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C19 | C20 | C15 | O7 | 179.1° | 179.9° |
| C19 | C20 | O7 | C21 | 0.9° | 0.3° |
| C20 | C19 | C29 | C28 | 0.3° | 0.2° |
| C20 | C19 | C29 | O9 | 179.8° | 180.0° |
| C15 | C20 | O7 | C21 | 178.2° | 179.8° |
| C15 | C20 | C19 | C29 | 178.8° | 180.0° |
| C20 | O7 | C21 | C22 | 177.2° | 179.7° |
| C20 | O7 | C21 | C28 | 1.0° | 0.3° |
| O7 | C20 | C19 | C29 | 0.3° | 0.1° |
| O7 | C21 | C22 | C28 | 178.1° | 180.0° |
| O7 | C21 | C22 | C23 | 23.7° | 0.0° |
| O7 | C21 | C22 | C27 | 154.1° | 179.7° |
| O7 | C21 | C28 | C29 | 0.5° | 0.0° |
| O7 | C21 | C28 | H17 | 179.5° | 179.9° |
| C21 | C22 | C23 | C27 | 177.8° | 179.8° |
| C21 | C22 | C23 | C24 | 177.1° | 179.7° |
| C21 | C22 | C27 | C26 | 177.2° | 180.0° |
| C22 | C21 | C28 | C29 | 177.5° | 180.0° |
| C22 | C21 | C28 | H17 | 2.5° | 0.1° |
| C21 | C22 | C27 | H16 | 2.8° | 0.0° |
| C21 | C22 | C23 | H12 | 2.9° | 0.1° |
| C22 | C23 | C24 | H12 | 180.0° | 179.8° |
| C22 | C23 | C24 | C25 | 0.1° | 0.5° |
| C23 | C22 | C27 | C26 | 0.7° | 0.2° |
| C23 | C22 | C21 | C28 | 158.2° | 180.0° |
| C23 | C22 | C27 | H16 | 179.3° | 179.8° |
| C22 | C23 | C24 | H13 | 179.9° | 179.7° |
| C23 | C24 | C25 | H13 | 180.0° | 179.7° |
| C23 | C24 | C25 | O8 | 179.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.5° | 0.2° |
| C24 | C23 | C22 | C27 | 0.7° | 0.5° |
| C24 | C25 | O8 | C26 | 179.5° | 179.9° |
| C24 | C25 | C26 | C27 | 0.5° | 0.1° |
| C24 | C25 | C26 | H15 | 179.5° | 180.0° |
| C24 | C25 | O8 | H14 | 180.0° | 89.9° |
| C25 | C24 | C23 | H12 | 179.9° | 179.7° |
| O8 | C25 | C26 | C27 | 179.0° | 180.0° |
| O8 | C25 | C26 | H15 | 1.0° | 0.1° |
| O8 | C25 | C24 | H13 | 1.0° | 0.1° |
| C25 | C26 | C27 | H15 | 180.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.1° | 0.1° |
| C25 | C26 | C27 | H16 | 179.9° | 179.9° |
| C26 | C25 | O8 | H14 | 0.5° | 90.0° |
| C26 | C25 | C24 | H13 | 179.6° | 180.0° |
| C26 | C27 | C22 | H16 | 180.0° | 180.0° |
| C27 | C22 | C21 | C28 | 24.1° | 0.2° |
| C22 | C27 | C26 | H15 | 179.9° | 180.0° |
| C27 | C22 | C23 | H12 | 179.3° | 179.7° |
| C21 | C28 | C29 | H17 | 180.0° | 179.9° |
| C21 | C28 | C29 | C19 | 0.2° | 0.2° |
| C21 | C28 | C29 | O9 | 179.9° | 180.0° |
| C28 | C29 | C19 | O9 | 179.9° | 179.8° |
| C19 | C29 | C28 | H17 | 179.8° | 179.7° |
| O9 | C29 | C28 | H17 | 0.1° | 0.1° |
| H16 | C27 | C26 | H15 | 0.1° | 0.0° |
| H13 | C24 | C23 | H12 | 0.2° | 0.0° |
| H2 | C2 | C1 | H1 | 0.3° | 0.0° |
