A1IAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C19 | sing | 1.36Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C12 | sing | 1.36Å | 1.36Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C7 | sing | 1.46Å | 1.47Å | |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.45Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C19 | C18 | 119.2° | 119.9° |
| O2 | C19 | C20 | 121.2° | 119.9° |
| C19 | O2 | H12 | 109.5° | 114.0° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C19 | C18 | H9 | 120.0° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H10 | 120.0° | 120.0° |
| O4 | C12 | C11 | 120.9° | 119.9° |
| O4 | C12 | C13 | 119.5° | 119.9° |
| C12 | O4 | H14 | 109.5° | 114.0° |
| C18 | C17 | C16 | 120.8° | 119.9° |
| C18 | C17 | H8 | 119.6° | 120.1° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C20 | C21 | C16 | 120.9° | 119.9° |
| C21 | C20 | H10 | 120.0° | 119.9° |
| C20 | C21 | H11 | 119.5° | 120.1° |
| C11 | C12 | C13 | 119.4° | 120.2° |
| C12 | C11 | C10 | 120.2° | 120.1° |
| C12 | C11 | H5 | 119.9° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C12 | C13 | H6 | 119.9° | 119.9° |
| C11 | C10 | C9 | 120.6° | 119.9° |
| C11 | C10 | H4 | 119.7° | 120.1° |
| C10 | C11 | H5 | 119.9° | 119.9° |
| C17 | C16 | C21 | 118.6° | 119.8° |
| C17 | C16 | C15 | 118.1° | 120.1° |
| C16 | C17 | H8 | 119.6° | 120.0° |
| C21 | C16 | C15 | 123.1° | 120.1° |
| C16 | C21 | H11 | 119.6° | 120.1° |
| C13 | C14 | C9 | 121.0° | 119.8° |
| C14 | C13 | H6 | 119.9° | 119.9° |
| C13 | C14 | H7 | 119.5° | 120.1° |
| C16 | C15 | O1 | 119.2° | 120.0° |
| C16 | C15 | C7 | 121.1° | 120.0° |
| C10 | C9 | C14 | 118.7° | 119.8° |
| C10 | C9 | C8 | 121.0° | 120.1° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C14 | C9 | C8 | 120.2° | 120.1° |
| C9 | C14 | H7 | 119.5° | 120.1° |
| C9 | C8 | C7 | 131.8° | 124.5° |
| C9 | C8 | S1 | 116.2° | 124.6° |
| O1 | C15 | C7 | 119.6° | 120.0° |
| C15 | C7 | C8 | 128.4° | 123.1° |
| C15 | C7 | C5 | 118.8° | 123.1° |
| C7 | C8 | S1 | 111.8° | 110.9° |
| C8 | C7 | C5 | 112.8° | 113.7° |
| C8 | S1 | C6 | 91.7° | 92.7° |
| C7 | C5 | C4 | 130.5° | 128.7° |
| C7 | C5 | C6 | 111.1° | 112.1° |
| S1 | C6 | C5 | 112.6° | 110.6° |
| S1 | C6 | C1 | 125.6° | 129.8° |
| C4 | C5 | C6 | 118.3° | 119.1° |
| C5 | C4 | C3 | 120.5° | 120.5° |
| C5 | C4 | H3 | 119.7° | 119.8° |
| C5 | C6 | C1 | 121.7° | 119.7° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| C4 | C3 | H2 | 119.9° | 119.8° |
| C3 | C4 | H3 | 119.7° | 119.7° |
| C6 | C1 | C2 | 118.5° | 120.4° |
| C6 | C1 | H1 | 120.7° | 119.8° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | O3 | 118.9° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| C1 | C2 | O3 | 120.4° | 120.0° |
| C2 | C1 | H1 | 120.7° | 119.8° |
| C2 | O3 | H13 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C19 | C18 | C20 | 178.8° | 180.0° |
| O2 | C19 | C18 | C17 | 178.3° | 180.0° |
| O2 | C19 | C20 | C21 | 177.9° | 179.7° |
| O2 | C19 | C18 | H9 | 1.6° | 0.1° |
| O2 | C19 | C20 | H10 | 2.1° | 0.0° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.9° | 0.3° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | H8 | 179.6° | 179.9° |
| C18 | C19 | C20 | H10 | 179.1° | 180.0° |
| C18 | C19 | O2 | H12 | 180.0° | 90.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C20 | C21 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 1.3° | 0.6° |
| C20 | C19 | C18 | H9 | 179.6° | 180.0° |
| C19 | C20 | C21 | H11 | 178.7° | 180.0° |
| C20 | C19 | O2 | H12 | 1.2° | 90.0° |
| O4 | C12 | C11 | C13 | 174.8° | 179.9° |
| O4 | C12 | C11 | C10 | 173.9° | 180.0° |
| O4 | C12 | C13 | C14 | 175.2° | 180.0° |
| O4 | C12 | C11 | H5 | 6.1° | 0.0° |
| O4 | C12 | C13 | H6 | 4.8° | 0.1° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.2° |
| C18 | C17 | C16 | C15 | 175.9° | 180.0° |
| C20 | C21 | C16 | C17 | 1.1° | 0.6° |
| C20 | C21 | C16 | H11 | 180.0° | 179.4° |
| C20 | C21 | C16 | C15 | 176.1° | 179.7° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C10 | C9 | 1.0° | 0.1° |
| C12 | C11 | C10 | H4 | 179.0° | 179.7° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C11 | C12 | O4 | H14 | 180.0° | 90.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.5° | 0.0° |
| C13 | C12 | C11 | H5 | 179.1° | 179.9° |
| C12 | C13 | C14 | H7 | 178.5° | 180.0° |
| C13 | C12 | O4 | H14 | 5.3° | 90.1° |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C11 | C10 | C9 | C14 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 177.2° | 179.7° |
| C17 | C16 | C21 | C15 | 175.0° | 179.8° |
| C17 | C16 | C15 | O1 | 4.1° | 5.0° |
| C17 | C16 | C15 | C7 | 179.3° | 174.9° |
| C16 | C17 | C18 | H9 | 179.7° | 180.0° |
| C17 | C16 | C21 | H11 | 178.9° | 179.9° |
| C21 | C16 | C15 | O1 | 170.9° | 175.2° |
| C21 | C16 | C15 | C7 | 5.7° | 4.8° |
| C21 | C16 | C17 | H8 | 179.3° | 179.8° |
| C16 | C21 | C20 | H10 | 178.8° | 179.7° |
| C13 | C14 | C9 | C10 | 1.3° | 0.0° |
| C13 | C14 | C9 | H7 | 180.0° | 179.9° |
| C13 | C14 | C9 | C8 | 176.0° | 179.7° |
| C16 | C15 | O1 | C7 | 176.7° | 180.0° |
| C16 | C15 | C7 | C8 | 56.8° | 84.9° |
| C16 | C15 | C7 | C5 | 124.1° | 95.3° |
| C15 | C16 | C17 | H8 | 4.1° | 0.0° |
| C15 | C16 | C21 | H11 | 3.9° | 0.3° |
| C10 | C9 | C14 | C8 | 177.3° | 179.7° |
| C10 | C9 | C8 | C7 | 42.6° | 131.9° |
| C10 | C9 | C8 | S1 | 142.6° | 48.0° |
| C9 | C10 | C11 | H5 | 179.0° | 180.0° |
| C10 | C9 | C14 | H7 | 178.6° | 180.0° |
| C14 | C9 | C8 | C7 | 140.1° | 48.4° |
| C14 | C9 | C8 | S1 | 34.6° | 131.7° |
| C14 | C9 | C10 | H4 | 180.0° | 179.7° |
| C9 | C14 | C13 | H6 | 178.5° | 180.0° |
| C9 | C8 | C7 | C15 | 5.3° | 0.1° |
| C9 | C8 | C7 | S1 | 174.9° | 179.9° |
| C9 | C8 | C7 | C5 | 175.6° | 179.9° |
| C9 | C8 | S1 | C6 | 175.7° | 180.0° |
| C8 | C9 | C10 | H4 | 2.8° | 0.0° |
| C8 | C9 | C14 | H7 | 4.1° | 0.3° |
| O1 | C15 | C7 | C8 | 126.5° | 95.1° |
| O1 | C15 | C7 | C5 | 52.5° | 84.7° |
| C15 | C7 | C8 | C5 | 179.1° | 179.8° |
| C15 | C7 | C8 | S1 | 179.8° | 180.0° |
| C15 | C7 | C5 | C4 | 3.3° | 0.2° |
| C15 | C7 | C5 | C6 | 179.5° | 179.9° |
| C7 | C8 | S1 | C6 | 0.1° | 0.1° |
| C8 | C7 | C5 | C4 | 177.5° | 180.0° |
| C8 | C7 | C5 | C6 | 1.3° | 0.3° |
| S1 | C8 | C7 | C5 | 0.7° | 0.2° |
| C8 | S1 | C6 | C5 | 0.9° | 0.1° |
| C8 | S1 | C6 | C1 | 175.8° | 179.5° |
| C7 | C5 | C6 | S1 | 1.4° | 0.2° |
| C7 | C5 | C4 | C6 | 176.0° | 179.7° |
| C7 | C5 | C4 | C3 | 174.2° | 180.0° |
| C7 | C5 | C6 | C1 | 175.4° | 179.7° |
| C7 | C5 | C4 | H3 | 5.8° | 0.0° |
| S1 | C6 | C5 | C4 | 178.1° | 180.0° |
| S1 | C6 | C5 | C1 | 176.8° | 179.5° |
| S1 | C6 | C1 | C2 | 176.4° | 179.9° |
| S1 | C6 | C1 | H1 | 3.6° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.5° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.3° |
| C5 | C6 | C1 | C2 | 0.0° | 0.5° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 178.2° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | O3 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | O3 | 178.5° | 179.8° |
| C3 | C2 | C1 | O3 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.9° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C3 | C2 | O3 | H13 | 180.0° | 90.1° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C1 | C2 | O3 | H13 | 0.7° | 89.9° |
| O3 | C2 | C1 | H1 | 1.5° | 0.1° |
| O3 | C2 | C3 | H2 | 1.0° | 0.0° |
| H2 | C3 | C4 | H3 | 1.1° | 0.0° |
| H4 | C10 | C11 | H5 | 1.0° | 0.3° |
| H6 | C13 | C14 | H7 | 1.5° | 0.1° |
| H8 | C17 | C18 | H9 | 0.3° | 0.0° |
| H10 | C20 | C21 | H11 | 1.2° | 0.3° |
