A1AO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| O11 | C5 | doub | 1.22Å | 1.22Å | |
| C19 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | C1 | sing | 1.41Å | 1.44Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C12 | sing | 1.51Å | 1.52Å | |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | doub | 1.36Å | 1.35Å | |
| C7 | C14 | sing | 1.51Å | 1.52Å | |
| C22 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | O15 | sing | 1.35Å | 1.34Å | |
| C24 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C18 | C13 | 118.8° | 121.0° |
| C18 | C20 | C16 | 121.0° | 121.0° |
| C20 | C18 | H8 | 120.6° | 119.5° |
| C18 | C20 | H22 | 119.5° | 119.5° |
| C18 | C13 | C9 | 121.1° | 119.6° |
| C18 | C13 | H6 | 119.4° | 120.2° |
| C13 | C18 | H8 | 120.6° | 119.5° |
| C20 | C16 | C10 | 121.0° | 119.7° |
| C20 | C16 | H21 | 119.5° | 120.2° |
| C16 | C20 | H22 | 119.5° | 119.5° |
| C13 | C9 | C10 | 119.2° | 119.4° |
| C13 | C9 | C8 | 122.9° | 121.3° |
| C9 | C13 | H6 | 119.4° | 120.2° |
| C16 | C10 | C9 | 118.8° | 119.4° |
| C16 | C10 | C6 | 120.5° | 121.3° |
| C10 | C16 | H21 | 119.5° | 120.2° |
| C10 | C9 | C8 | 117.9° | 119.4° |
| C9 | C10 | C6 | 120.7° | 119.3° |
| C9 | C8 | C19 | 120.6° | 119.7° |
| C9 | C8 | H1 | 119.7° | 120.2° |
| C10 | C6 | C2 | 120.6° | 119.7° |
| C10 | C6 | H2 | 119.7° | 120.1° |
| C8 | C19 | C2 | 121.3° | 121.0° |
| C19 | C8 | H1 | 119.7° | 120.1° |
| C8 | C19 | H20 | 119.3° | 119.5° |
| C6 | C2 | C19 | 118.8° | 121.0° |
| C6 | C2 | C7 | 123.6° | 119.5° |
| C2 | C6 | H2 | 119.7° | 120.2° |
| O11 | C5 | C4 | 132.8° | 136.6° |
| O11 | C5 | C1 | 134.8° | 136.6° |
| C19 | C2 | C7 | 117.6° | 119.5° |
| C2 | C19 | H20 | 119.3° | 119.6° |
| C17 | C4 | C5 | 119.0° | 113.6° |
| C17 | C4 | C3 | 111.1° | 113.6° |
| C17 | C4 | C12 | 114.2° | 112.9° |
| C4 | C17 | H3 | 109.5° | 109.4° |
| C4 | C17 | H4 | 109.4° | 109.5° |
| C4 | C17 | H5 | 109.5° | 109.5° |
| C2 | C7 | C1 | 114.4° | 109.5° |
| C2 | C7 | C14 | 117.3° | 109.5° |
| C2 | C7 | H7 | 104.6° | 109.5° |
| C4 | C5 | C1 | 92.3° | 86.8° |
| C5 | C4 | C3 | 80.9° | 87.0° |
| C5 | C4 | C12 | 110.5° | 113.7° |
| C5 | C1 | C7 | 136.8° | 131.3° |
| C5 | C1 | C3 | 89.6° | 97.4° |
| C3 | C4 | C12 | 117.3° | 113.7° |
| C4 | C3 | C1 | 97.2° | 88.8° |
| C4 | C3 | O15 | 129.3° | 135.6° |
| C4 | C12 | C22 | 120.1° | 120.0° |
| C4 | C12 | C21 | 120.7° | 120.0° |
| C7 | C1 | C3 | 133.6° | 131.3° |
| C1 | C7 | C14 | 109.8° | 109.5° |
| C1 | C7 | H7 | 104.6° | 109.5° |
| C1 | C3 | O15 | 133.5° | 135.6° |
| C7 | C14 | C24 | 122.0° | 120.0° |
| C7 | C14 | C23 | 118.6° | 120.0° |
| C14 | C7 | H7 | 104.6° | 109.4° |
| C12 | C22 | C27 | 120.1° | 120.0° |
| C22 | C12 | C21 | 119.2° | 120.0° |
| C12 | C22 | H14 | 120.0° | 120.0° |
| C22 | C27 | C31 | 120.4° | 120.0° |
| C22 | C27 | H13 | 119.8° | 120.0° |
| C27 | C22 | H14 | 119.9° | 120.0° |
| C3 | O15 | H9 | 109.5° | 116.9° |
| C14 | C24 | C29 | 121.1° | 120.0° |
| C24 | C14 | C23 | 119.4° | 120.0° |
| C14 | C24 | H19 | 119.5° | 120.0° |
| C24 | C29 | C30 | 120.2° | 120.0° |
| C24 | C29 | H18 | 119.9° | 120.0° |
| C29 | C24 | H19 | 119.5° | 120.0° |
| C12 | C21 | C28 | 121.0° | 120.0° |
| C12 | C21 | H10 | 119.5° | 120.0° |
| C27 | C31 | C28 | 119.9° | 120.0° |
| C27 | C31 | H12 | 120.1° | 120.0° |
| C31 | C27 | H13 | 119.8° | 120.0° |
| C14 | C23 | C26 | 118.3° | 120.0° |
| C14 | C23 | H15 | 120.8° | 120.0° |
| C29 | C30 | C26 | 117.8° | 120.0° |
| C29 | C30 | H17 | 121.1° | 120.0° |
| C30 | C29 | H18 | 119.9° | 120.0° |
| C21 | C28 | C31 | 119.5° | 120.0° |
| C28 | C21 | H10 | 119.5° | 120.0° |
| C21 | C28 | H11 | 120.3° | 120.0° |
| C31 | C28 | H11 | 120.3° | 120.0° |
| C28 | C31 | H12 | 120.0° | 120.0° |
| C23 | C26 | C30 | 123.1° | 120.0° |
| C26 | C23 | H15 | 120.8° | 120.0° |
| C23 | C26 | H16 | 118.4° | 119.9° |
| C30 | C26 | H16 | 118.5° | 120.1° |
| C26 | C30 | H17 | 121.1° | 120.0° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H5 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C18 | C13 | H8 | 180.0° | 180.0° |
| C18 | C20 | C16 | H22 | 180.0° | 180.0° |
| C20 | C18 | C13 | C9 | 1.9° | 0.0° |
| C18 | C20 | C16 | C10 | 0.2° | 0.1° |
| C20 | C18 | C13 | H6 | 178.1° | 180.0° |
| C18 | C20 | C16 | H21 | 179.8° | 180.0° |
| C13 | C18 | C20 | C16 | 1.5° | 0.0° |
| C18 | C13 | C9 | H6 | 180.0° | 180.0° |
| C18 | C13 | C9 | C10 | 1.1° | 0.0° |
| C18 | C13 | C9 | C8 | 179.1° | 179.9° |
| C13 | C18 | C20 | H22 | 178.5° | 180.0° |
| C20 | C16 | C10 | H21 | 180.0° | 179.9° |
| C20 | C16 | C10 | C9 | 0.6° | 0.1° |
| C20 | C16 | C10 | C6 | 179.3° | 180.0° |
| C16 | C20 | C18 | H8 | 178.6° | 180.0° |
| C13 | C9 | C10 | C16 | 0.2° | 0.1° |
| C13 | C9 | C10 | C8 | 179.8° | 179.9° |
| C13 | C9 | C10 | C6 | 178.9° | 180.0° |
| C13 | C9 | C8 | C19 | 178.2° | 180.0° |
| C13 | C9 | C8 | H1 | 1.8° | 0.3° |
| C9 | C13 | C18 | H8 | 178.2° | 180.0° |
| C16 | C10 | C9 | C6 | 178.7° | 179.9° |
| C16 | C10 | C9 | C8 | 179.6° | 180.0° |
| C16 | C10 | C6 | C2 | 179.2° | 179.7° |
| C16 | C10 | C6 | H2 | 0.7° | 0.2° |
| C10 | C16 | C20 | H22 | 179.8° | 179.9° |
| C10 | C9 | C8 | C19 | 2.0° | 0.1° |
| C9 | C10 | C6 | C2 | 2.1° | 0.2° |
| C10 | C9 | C8 | H1 | 178.0° | 179.6° |
| C9 | C10 | C6 | H2 | 177.9° | 179.7° |
| C10 | C9 | C13 | H6 | 178.9° | 180.0° |
| C9 | C10 | C16 | H21 | 179.4° | 180.0° |
| C8 | C9 | C10 | C6 | 0.9° | 0.1° |
| C9 | C8 | C19 | H1 | 180.0° | 179.7° |
| C9 | C8 | C19 | C2 | 3.8° | 0.3° |
| C8 | C9 | C13 | H6 | 0.9° | 0.1° |
| C9 | C8 | C19 | H20 | 176.2° | 179.7° |
| C10 | C6 | C2 | H2 | 180.0° | 179.4° |
| C10 | C6 | C2 | C19 | 0.3° | 0.6° |
| C10 | C6 | C2 | C7 | 178.5° | 179.4° |
| C6 | C10 | C16 | H21 | 0.7° | 0.0° |
| C8 | C19 | C2 | C6 | 2.6° | 0.6° |
| C8 | C19 | C2 | H20 | 180.0° | 180.0° |
| C8 | C19 | C2 | C7 | 178.4° | 179.4° |
| C6 | C2 | C19 | C7 | 178.9° | 180.0° |
| C6 | C2 | C7 | C1 | 53.9° | 112.6° |
| C6 | C2 | C7 | C14 | 77.0° | 127.4° |
| C6 | C2 | C7 | H7 | 167.7° | 7.5° |
| C6 | C2 | C19 | H20 | 177.3° | 179.4° |
| O11 | C5 | C4 | C17 | 73.9° | 65.3° |
| O11 | C5 | C4 | C1 | 176.8° | 179.8° |
| O11 | C5 | C4 | C3 | 177.0° | 179.8° |
| O11 | C5 | C4 | C12 | 61.1° | 65.5° |
| O11 | C5 | C1 | C7 | 0.7° | 0.2° |
| O11 | C5 | C1 | C3 | 176.9° | 179.8° |
| C19 | C2 | C7 | C1 | 127.2° | 67.5° |
| C19 | C2 | C7 | C14 | 101.9° | 52.6° |
| C2 | C19 | C8 | H1 | 176.2° | 179.9° |
| C19 | C2 | C6 | H2 | 179.7° | 180.0° |
| C19 | C2 | C7 | H7 | 13.4° | 172.5° |
| C17 | C4 | C5 | C3 | 109.1° | 114.5° |
| C17 | C4 | C5 | C12 | 135.0° | 130.8° |
| C17 | C4 | C5 | C1 | 109.3° | 114.5° |
| C17 | C4 | C3 | C12 | 133.9° | 131.0° |
| C17 | C4 | C3 | C1 | 117.9° | 114.5° |
| C17 | C4 | C12 | C22 | 37.2° | 128.6° |
| C17 | C4 | C3 | O15 | 62.3° | 65.6° |
| C17 | C4 | C12 | C21 | 145.7° | 51.8° |
| C4 | C17 | H3 | H4 | 120.0° | 120.0° |
| C4 | C17 | H3 | H5 | 120.0° | 120.1° |
| C4 | C17 | H4 | H5 | 120.0° | 120.1° |
| C2 | C7 | C1 | C5 | 60.5° | 60.0° |
| C2 | C7 | C1 | C14 | 134.4° | 120.0° |
| C2 | C7 | C1 | H7 | 113.8° | 120.0° |
| C2 | C7 | C1 | C3 | 122.7° | 120.0° |
| C2 | C7 | C14 | H7 | 115.3° | 120.0° |
| C2 | C7 | C14 | C24 | 22.6° | 145.9° |
| C2 | C7 | C14 | C23 | 158.5° | 34.4° |
| C7 | C2 | C6 | H2 | 1.5° | 0.0° |
| C7 | C2 | C19 | H20 | 1.6° | 0.6° |
| C5 | C4 | C3 | C12 | 108.4° | 114.6° |
| C4 | C5 | C1 | C7 | 177.4° | 180.0° |
| C4 | C5 | C1 | C3 | 0.2° | 0.0° |
| C5 | C4 | C12 | C22 | 100.1° | 100.2° |
| C5 | C4 | C3 | O15 | 179.9° | 180.0° |
| C5 | C4 | C12 | C21 | 77.0° | 79.4° |
| C5 | C4 | C17 | H3 | 180.0° | 79.6° |
| C5 | C4 | C17 | H4 | 60.0° | 160.5° |
| C5 | C4 | C17 | H5 | 60.0° | 40.5° |
| C1 | C5 | C4 | C12 | 115.7° | 114.6° |
| C5 | C1 | C7 | C3 | 176.7° | 180.0° |
| C5 | C1 | C7 | C14 | 73.9° | 60.0° |
| C5 | C1 | C3 | O15 | 179.9° | 180.0° |
| C5 | C1 | C7 | H7 | 174.3° | 180.0° |
| C4 | C3 | C1 | C7 | 177.5° | 180.0° |
| C4 | C3 | C1 | O15 | 179.7° | 179.9° |
| C3 | C4 | C12 | C22 | 169.7° | 2.7° |
| C3 | C4 | C12 | C21 | 13.3° | 176.9° |
| C3 | C4 | C17 | H3 | 88.8° | 176.9° |
| C3 | C4 | C17 | H4 | 31.2° | 63.2° |
| C3 | C4 | C17 | H5 | 151.2° | 56.9° |
| C4 | C3 | O15 | H9 | 180.0° | 179.9° |
| C12 | C4 | C3 | C1 | 108.2° | 114.6° |
| C4 | C12 | C22 | C21 | 177.1° | 179.6° |
| C4 | C12 | C22 | C27 | 178.3° | 179.7° |
| C12 | C4 | C3 | O15 | 71.5° | 65.4° |
| C4 | C12 | C21 | C28 | 178.7° | 180.0° |
| C12 | C4 | C17 | H3 | 46.6° | 51.7° |
| C12 | C4 | C17 | H4 | 166.6° | 68.2° |
| C12 | C4 | C17 | H5 | 73.4° | 171.7° |
| C4 | C12 | C21 | H10 | 1.3° | 0.1° |
| C4 | C12 | C22 | H14 | 1.7° | 0.1° |
| C1 | C7 | C14 | H7 | 111.7° | 120.0° |
| C7 | C1 | C3 | O15 | 2.2° | 0.1° |
| C1 | C7 | C14 | C24 | 110.3° | 25.8° |
| C1 | C7 | C14 | C23 | 68.5° | 154.4° |
| C3 | C1 | C7 | C14 | 102.8° | 120.0° |
| C3 | C1 | C7 | H7 | 8.9° | 0.0° |
| C1 | C3 | O15 | H9 | 0.3° | 0.0° |
| C7 | C14 | C24 | C23 | 178.8° | 179.7° |
| C7 | C14 | C24 | C29 | 180.0° | 179.7° |
| C7 | C14 | C23 | C26 | 178.8° | 180.0° |
| C7 | C14 | C23 | H15 | 1.2° | 0.0° |
| C7 | C14 | C24 | H19 | 0.1° | 0.3° |
| C12 | C22 | C27 | H14 | 180.0° | 179.7° |
| C12 | C22 | C27 | C31 | 0.4° | 0.6° |
| C22 | C12 | C21 | C28 | 1.6° | 0.4° |
| C22 | C12 | C21 | H10 | 178.4° | 179.7° |
| C12 | C22 | C27 | H13 | 179.6° | 179.6° |
| C27 | C22 | C12 | C21 | 1.2° | 0.6° |
| C22 | C27 | C31 | H13 | 180.0° | 179.8° |
| C22 | C27 | C31 | C28 | 1.7° | 0.2° |
| C22 | C27 | C31 | H12 | 178.3° | 179.7° |
| C14 | C24 | C29 | H19 | 180.0° | 179.4° |
| C14 | C24 | C29 | C30 | 1.4° | 0.5° |
| C24 | C14 | C23 | C26 | 0.1° | 0.3° |
| C24 | C14 | C7 | H7 | 137.9° | 94.1° |
| C24 | C14 | C23 | H15 | 179.9° | 179.8° |
| C14 | C24 | C29 | H18 | 178.6° | 179.7° |
| C29 | C24 | C14 | C23 | 1.2° | 0.5° |
| C24 | C29 | C30 | H18 | 180.0° | 179.8° |
| C24 | C29 | C30 | C26 | 0.2° | 0.3° |
| C24 | C29 | C30 | H17 | 179.7° | 179.8° |
| C12 | C21 | C28 | H10 | 180.0° | 179.9° |
| C12 | C21 | C28 | C31 | 0.3° | 0.0° |
| C12 | C21 | C28 | H11 | 179.7° | 179.9° |
| C21 | C12 | C22 | H14 | 178.7° | 179.7° |
| C27 | C31 | C28 | C21 | 1.3° | 0.0° |
| C27 | C31 | C28 | H12 | 180.0° | 180.0° |
| C27 | C31 | C28 | H11 | 178.7° | 180.0° |
| C31 | C27 | C22 | H14 | 179.6° | 179.8° |
| C14 | C23 | C26 | H15 | 180.0° | 180.0° |
| C14 | C23 | C26 | C30 | 1.2° | 0.0° |
| C23 | C14 | C7 | H7 | 43.2° | 85.6° |
| C14 | C23 | C26 | H16 | 178.7° | 179.9° |
| C23 | C14 | C24 | H19 | 178.8° | 180.0° |
| C29 | C30 | C26 | C23 | 1.1° | 0.0° |
| C29 | C30 | C26 | H17 | 180.0° | 179.9° |
| C29 | C30 | C26 | H16 | 178.9° | 179.9° |
| C30 | C29 | C24 | H19 | 178.6° | 180.0° |
| C21 | C28 | C31 | H11 | 180.0° | 179.9° |
| C21 | C28 | C31 | H12 | 178.7° | 180.0° |
| C31 | C28 | C21 | H10 | 179.7° | 179.9° |
| C28 | C31 | C27 | H13 | 178.3° | 180.0° |
| C23 | C26 | C30 | H16 | 180.0° | 180.0° |
| C23 | C26 | C30 | H17 | 178.9° | 179.9° |
| C30 | C26 | C23 | H15 | 178.8° | 180.0° |
| C26 | C30 | C29 | H18 | 179.8° | 180.0° |
| H1 | C8 | C19 | H20 | 3.8° | 0.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | C18 | H8 | 1.9° | 0.0° |
| H8 | C18 | C20 | H22 | 1.4° | 0.0° |
| H10 | C21 | C28 | H11 | 0.3° | 0.0° |
| H11 | C28 | C31 | H12 | 1.3° | 0.1° |
| H12 | C31 | C27 | H13 | 1.7° | 0.1° |
| H13 | C27 | C22 | H14 | 0.4° | 0.1° |
| H15 | C23 | C26 | H16 | 1.3° | 0.0° |
| H16 | C26 | C30 | H17 | 1.1° | 0.0° |
| H17 | C30 | C29 | H18 | 0.3° | 0.0° |
| H18 | C29 | C24 | H19 | 1.4° | 0.3° |
| H21 | C16 | C20 | H22 | 0.2° | 0.0° |
