A1IAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| O3 | C15 | doub | 1.22Å | 1.21Å | |
| C7 | C15 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| S1 | C8 | sing | 1.75Å | 1.74Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | 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 | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 118.6° | 120.0° |
| O1 | C2 | C1 | 120.8° | 120.0° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.5° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | H3 | 119.5° | 119.7° |
| C2 | C1 | C6 | 118.9° | 120.4° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| C4 | C5 | C6 | 118.3° | 119.1° |
| C4 | C5 | C7 | 130.1° | 128.7° |
| C5 | C4 | H3 | 119.5° | 119.7° |
| C1 | C6 | C5 | 121.3° | 119.7° |
| C1 | C6 | S1 | 126.7° | 129.8° |
| C6 | C1 | H1 | 120.5° | 119.8° |
| C6 | C5 | C7 | 111.6° | 112.1° |
| C5 | C6 | S1 | 111.9° | 110.5° |
| C5 | C7 | C15 | 123.8° | 123.1° |
| C5 | C7 | C8 | 112.8° | 113.7° |
| C6 | S1 | C8 | 91.0° | 92.7° |
| O3 | C15 | C7 | 120.5° | 120.0° |
| O3 | C15 | C16 | 117.4° | 120.0° |
| C15 | C7 | C8 | 123.4° | 123.1° |
| C7 | C15 | C16 | 122.0° | 119.9° |
| C7 | C8 | S1 | 112.7° | 110.9° |
| C7 | C8 | C9 | 128.9° | 124.6° |
| C15 | C16 | C21 | 118.0° | 120.1° |
| C15 | C16 | C17 | 123.1° | 120.2° |
| S1 | C8 | C9 | 118.4° | 124.5° |
| C21 | C16 | C17 | 118.8° | 119.7° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | H13 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C16 | C17 | H10 | 119.7° | 120.1° |
| C8 | C9 | C14 | 120.3° | 120.1° |
| C8 | C9 | C10 | 121.0° | 120.1° |
| C21 | C20 | C19 | 119.1° | 120.1° |
| C21 | C20 | H12 | 120.4° | 120.0° |
| C20 | C21 | H13 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C18 | C17 | H10 | 119.7° | 120.1° |
| C17 | C18 | H11 | 120.4° | 119.9° |
| C20 | C19 | C18 | 121.4° | 120.3° |
| C20 | C19 | CL1 | 119.1° | 119.9° |
| C19 | C20 | H12 | 120.4° | 119.9° |
| C18 | C19 | CL1 | 119.4° | 119.8° |
| C19 | C18 | H11 | 120.4° | 119.9° |
| C14 | C9 | C10 | 118.6° | 119.9° |
| C9 | C14 | C13 | 121.0° | 119.8° |
| C9 | C14 | H7 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C9 | C10 | H4 | 119.6° | 120.1° |
| C14 | C13 | C12 | 119.9° | 120.2° |
| C14 | C13 | H6 | 120.0° | 119.9° |
| C13 | C14 | H7 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C11 | C10 | H4 | 119.6° | 120.1° |
| C10 | C11 | H5 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.2° |
| C13 | C12 | O2 | 119.1° | 120.0° |
| C12 | C13 | H6 | 120.1° | 119.9° |
| C11 | C12 | O2 | 121.0° | 119.9° |
| C12 | C11 | H5 | 120.0° | 119.9° |
| C12 | O2 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C1 | 177.9° | 180.0° |
| O1 | C2 | C3 | C4 | 177.8° | 180.0° |
| O1 | C2 | C1 | C6 | 177.7° | 180.0° |
| O1 | C2 | C1 | H1 | 2.3° | 0.3° |
| O1 | C2 | C3 | H2 | 2.3° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C3 | C2 | O1 | H8 | 180.0° | 90.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.5° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | S1 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C1 | C2 | O1 | H8 | 2.1° | 90.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C6 | S1 | 179.6° | 179.8° |
| C4 | C5 | C7 | C15 | 0.3° | 0.1° |
| C4 | C5 | C7 | C8 | 179.5° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | S1 | 179.6° | 179.8° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C1 | C6 | S1 | C8 | 179.5° | 179.9° |
| C6 | C5 | C7 | C15 | 179.2° | 179.9° |
| C6 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | S1 | C8 | 0.0° | 0.3° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C7 | C5 | C6 | S1 | 0.0° | 0.3° |
| C5 | C7 | C15 | O3 | 57.6° | 84.4° |
| C5 | C7 | C15 | C8 | 179.1° | 179.9° |
| C5 | C7 | C15 | C16 | 122.0° | 95.5° |
| C5 | C7 | C8 | S1 | 0.1° | 0.2° |
| C5 | C7 | C8 | C9 | 178.0° | 180.0° |
| C7 | C5 | C4 | H3 | 0.5° | 0.0° |
| C6 | S1 | C8 | C7 | 0.1° | 0.3° |
| C6 | S1 | C8 | C9 | 178.2° | 179.9° |
| S1 | C6 | C1 | H1 | 0.5° | 0.0° |
| O3 | C15 | C7 | C16 | 179.6° | 179.9° |
| O3 | C15 | C7 | C8 | 121.5° | 95.5° |
| O3 | C15 | C16 | C21 | 5.0° | 5.4° |
| O3 | C15 | C16 | C17 | 175.6° | 174.3° |
| C15 | C7 | C8 | S1 | 179.3° | 179.7° |
| C7 | C15 | C16 | C21 | 175.4° | 174.7° |
| C7 | C15 | C16 | C17 | 4.0° | 5.7° |
| C15 | C7 | C8 | C9 | 1.2° | 0.1° |
| C8 | C7 | C15 | C16 | 58.9° | 84.6° |
| C7 | C8 | S1 | C9 | 178.3° | 179.8° |
| C7 | C8 | C9 | C14 | 42.6° | 131.9° |
| C7 | C8 | C9 | C10 | 133.6° | 48.4° |
| C15 | C16 | C21 | C17 | 179.5° | 179.7° |
| C15 | C16 | C21 | C20 | 179.3° | 179.7° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C17 | H10 | 0.8° | 0.1° |
| C15 | C16 | C21 | H13 | 0.7° | 0.0° |
| S1 | C8 | C9 | C14 | 135.4° | 48.3° |
| S1 | C8 | C9 | C10 | 48.5° | 131.4° |
| C16 | C21 | C20 | H13 | 180.0° | 179.8° |
| C21 | C16 | C17 | C18 | 0.2° | 0.4° |
| C16 | C21 | C20 | C19 | 0.0° | 0.6° |
| C21 | C16 | C17 | H10 | 179.8° | 179.8° |
| C16 | C21 | C20 | H12 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.1° | 0.6° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H11 | 179.9° | 180.0° |
| C17 | C16 | C21 | H13 | 179.9° | 179.7° |
| C8 | C9 | C14 | C10 | 176.2° | 179.7° |
| C8 | C9 | C14 | C13 | 176.1° | 179.7° |
| C8 | C9 | C10 | C11 | 176.1° | 180.0° |
| C8 | C9 | C10 | H4 | 3.9° | 0.0° |
| C8 | C9 | C14 | H7 | 3.9° | 0.0° |
| C21 | C20 | C19 | H12 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.1° | 0.4° |
| C21 | C20 | C19 | CL1 | 178.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | CL1 | 178.0° | 180.0° |
| C20 | C19 | C18 | CL1 | 178.1° | 179.9° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | H13 | 180.0° | 179.6° |
| C19 | C18 | C17 | H10 | 179.9° | 180.0° |
| C18 | C19 | C20 | H12 | 179.9° | 179.9° |
| CL1 | C19 | C18 | H11 | 2.0° | 0.2° |
| CL1 | C19 | C20 | H12 | 2.0° | 0.0° |
| C9 | C14 | C13 | H7 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C14 | C13 | C12 | 0.2° | 0.6° |
| C14 | C9 | C10 | H4 | 179.9° | 179.7° |
| C9 | C14 | C13 | H6 | 179.8° | 179.7° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| C10 | C9 | C14 | H7 | 179.9° | 179.7° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | O2 | 178.5° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | O2 | 178.5° | 179.9° |
| C13 | C12 | C11 | O2 | 178.7° | 180.0° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 179.7° |
| C13 | C12 | O2 | H9 | 180.0° | 89.9° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C11 | C12 | O2 | H9 | 1.3° | 90.0° |
| O2 | C12 | C11 | H5 | 1.5° | 0.1° |
| O2 | C12 | C13 | H6 | 1.5° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H4 | C10 | C11 | H5 | 0.1° | 0.1° |
| H6 | C13 | C14 | H7 | 0.2° | 0.1° |
| H10 | C17 | C18 | H11 | 0.1° | 0.2° |
| H12 | C20 | C21 | H13 | 0.0° | 0.1° |
