A1IAM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C19 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | 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 | 1.48Å | 1.48Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C7 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| 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 | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C19 | C20 | 119.3° | 119.8° |
| CL1 | C19 | C18 | 119.3° | 119.9° |
| C20 | C19 | C18 | 121.4° | 120.3° |
| C19 | C20 | C21 | 119.1° | 120.1° |
| C19 | C20 | H11 | 120.5° | 119.9° |
| C19 | C18 | C17 | 119.1° | 120.1° |
| C19 | C18 | H10 | 120.4° | 119.9° |
| C20 | C21 | C16 | 121.0° | 119.8° |
| C21 | C20 | H11 | 120.5° | 119.9° |
| C20 | C21 | H12 | 119.5° | 120.1° |
| C18 | C17 | C16 | 120.7° | 119.8° |
| C18 | C17 | H9 | 119.6° | 120.1° |
| C17 | C18 | H10 | 120.4° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.4° |
| C12 | C11 | C10 | 120.2° | 120.2° |
| C12 | C11 | H5 | 119.9° | 119.9° |
| C11 | C12 | H6 | 120.2° | 119.8° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H6 | 120.2° | 119.8° |
| C12 | C13 | H7 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.6° | 119.8° |
| C11 | C10 | H4 | 119.7° | 120.1° |
| C10 | C11 | H5 | 119.9° | 119.9° |
| C21 | C16 | C17 | 118.7° | 119.8° |
| C21 | C16 | C15 | 119.3° | 120.2° |
| C16 | C21 | H12 | 119.5° | 120.0° |
| C13 | C14 | C9 | 120.5° | 119.8° |
| C14 | C13 | H7 | 119.8° | 119.9° |
| C13 | C14 | H8 | 119.8° | 120.1° |
| C17 | C16 | C15 | 122.0° | 120.1° |
| C16 | C17 | H9 | 119.7° | 120.1° |
| C16 | C15 | O1 | 119.3° | 120.0° |
| C16 | C15 | C7 | 120.5° | 120.0° |
| C10 | C9 | C14 | 118.6° | 119.7° |
| C10 | C9 | C8 | 120.6° | 120.2° |
| C9 | C10 | H4 | 119.7° | 120.1° |
| C14 | C9 | C8 | 120.8° | 120.2° |
| C9 | C14 | H8 | 119.7° | 120.1° |
| C9 | C8 | C7 | 128.8° | 124.6° |
| C9 | C8 | S1 | 118.5° | 124.6° |
| O1 | C15 | C7 | 119.9° | 120.0° |
| C15 | C7 | C8 | 126.7° | 123.1° |
| C15 | C7 | C5 | 120.6° | 123.1° |
| C7 | C8 | S1 | 112.6° | 110.9° |
| C8 | C7 | C5 | 112.7° | 113.8° |
| C8 | S1 | C6 | 91.0° | 92.7° |
| C7 | C5 | C4 | 130.1° | 128.7° |
| C7 | C5 | C6 | 111.8° | 112.1° |
| S1 | C6 | C5 | 111.8° | 110.5° |
| S1 | C6 | C1 | 126.7° | 129.7° |
| C4 | C5 | C6 | 118.0° | 119.2° |
| C5 | C4 | C3 | 121.3° | 120.5° |
| C5 | C4 | H3 | 119.4° | 119.8° |
| C5 | C6 | C1 | 121.4° | 119.7° |
| C4 | C3 | C2 | 119.9° | 120.2° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | H3 | 119.4° | 119.7° |
| C6 | C1 | C2 | 119.0° | 120.3° |
| C6 | C1 | H1 | 120.5° | 119.8° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C3 | C2 | O2 | 118.7° | 120.0° |
| C2 | C3 | H2 | 120.1° | 119.9° |
| C1 | C2 | O2 | 121.0° | 119.9° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C2 | O2 | H13 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C19 | C20 | C18 | 179.5° | 179.7° |
| CL1 | C19 | C20 | C21 | 178.4° | 180.0° |
| CL1 | C19 | C18 | C17 | 179.4° | 179.7° |
| CL1 | C19 | C18 | H10 | 0.6° | 0.3° |
| CL1 | C19 | C20 | H11 | 1.6° | 0.3° |
| C19 | C20 | C21 | H11 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C21 | C16 | 2.1° | 0.6° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| C19 | C20 | C21 | H12 | 177.9° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.3° |
| C19 | C18 | C17 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | H9 | 179.8° | 180.0° |
| C18 | C19 | C20 | H11 | 178.9° | 180.0° |
| C20 | C21 | C16 | H12 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 2.1° | 0.6° |
| C20 | C21 | C16 | C15 | 178.9° | 179.7° |
| C18 | C17 | C16 | C21 | 1.1° | 0.4° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.2° |
| C12 | C11 | C10 | C9 | 1.5° | 0.1° |
| C12 | C11 | C10 | H4 | 178.5° | 179.9° |
| C11 | C12 | C13 | H7 | 179.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 1.6° | 0.5° |
| C13 | C12 | C11 | H5 | 179.2° | 180.0° |
| C12 | C13 | C14 | H8 | 178.4° | 179.9° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 2.2° | 0.3° |
| C11 | C10 | C9 | C8 | 178.1° | 180.0° |
| C10 | C11 | C12 | H6 | 179.2° | 180.0° |
| C21 | C16 | C17 | C15 | 179.0° | 179.7° |
| C21 | C16 | C15 | O1 | 3.6° | 175.2° |
| C21 | C16 | C15 | C7 | 178.0° | 4.8° |
| C21 | C16 | C17 | H9 | 178.9° | 179.8° |
| C16 | C21 | C20 | H11 | 177.9° | 179.7° |
| C13 | C14 | C9 | C10 | 2.2° | 0.6° |
| C13 | C14 | C9 | H8 | 180.0° | 179.4° |
| C13 | C14 | C9 | C8 | 178.0° | 179.7° |
| C14 | C13 | C12 | H6 | 179.2° | 179.7° |
| C17 | C16 | C15 | O1 | 175.4° | 5.1° |
| C17 | C16 | C15 | C7 | 1.0° | 174.9° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| C17 | C16 | C21 | H12 | 177.9° | 180.0° |
| C16 | C15 | O1 | C7 | 174.4° | 180.0° |
| C16 | C15 | C7 | C8 | 58.8° | 86.1° |
| C16 | C15 | C7 | C5 | 121.3° | 93.9° |
| C15 | C16 | C17 | H9 | 0.1° | 0.1° |
| C15 | C16 | C21 | H12 | 1.1° | 0.3° |
| C10 | C9 | C14 | C8 | 179.7° | 179.7° |
| C10 | C9 | C8 | C7 | 41.8° | 132.6° |
| C10 | C9 | C8 | S1 | 142.1° | 47.2° |
| C9 | C10 | C11 | H5 | 178.5° | 179.9° |
| C10 | C9 | C14 | H8 | 177.8° | 179.9° |
| C14 | C9 | C8 | C7 | 137.9° | 47.7° |
| C14 | C9 | C8 | S1 | 38.2° | 132.6° |
| C14 | C9 | C10 | H4 | 177.9° | 179.8° |
| C9 | C14 | C13 | H7 | 178.4° | 179.7° |
| C9 | C8 | C7 | C15 | 4.5° | 0.0° |
| C9 | C8 | C7 | S1 | 176.3° | 179.8° |
| C9 | C8 | C7 | C5 | 175.6° | 180.0° |
| C9 | C8 | S1 | C6 | 176.6° | 179.8° |
| C8 | C9 | C10 | H4 | 1.9° | 0.0° |
| C8 | C9 | C14 | H8 | 1.9° | 0.3° |
| O1 | C15 | C7 | C8 | 126.8° | 94.0° |
| O1 | C15 | C7 | C5 | 53.0° | 86.0° |
| C15 | C7 | C8 | C5 | 179.9° | 180.0° |
| C15 | C7 | C8 | S1 | 179.2° | 179.8° |
| C15 | C7 | C5 | C4 | 5.4° | 0.0° |
| C15 | C7 | C5 | C6 | 178.9° | 179.7° |
| C7 | C8 | S1 | C6 | 0.2° | 0.0° |
| C8 | C7 | C5 | C4 | 174.8° | 180.0° |
| C8 | C7 | C5 | C6 | 1.0° | 0.3° |
| S1 | C8 | C7 | C5 | 0.7° | 0.2° |
| C8 | S1 | C6 | C5 | 0.4° | 0.1° |
| C8 | S1 | C6 | C1 | 178.4° | 179.5° |
| C7 | C5 | C6 | S1 | 0.8° | 0.3° |
| C7 | C5 | C4 | C6 | 175.5° | 179.7° |
| C7 | C5 | C4 | C3 | 179.3° | 180.0° |
| C7 | C5 | C6 | C1 | 178.9° | 179.7° |
| C7 | C5 | C4 | H3 | 0.7° | 0.0° |
| S1 | C6 | C5 | C4 | 175.5° | 180.0° |
| S1 | C6 | C5 | C1 | 178.1° | 179.4° |
| S1 | C6 | C1 | C2 | 176.7° | 179.8° |
| S1 | C6 | C1 | H1 | 3.3° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.6° | 0.6° |
| C5 | C4 | C3 | C2 | 3.5° | 0.0° |
| C5 | C4 | C3 | H2 | 176.5° | 179.9° |
| C6 | C5 | C4 | C3 | 3.8° | 0.3° |
| C5 | C6 | C1 | C2 | 1.2° | 0.6° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H3 | 176.2° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.9° | 0.1° |
| C4 | C3 | C2 | O2 | 177.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | O2 | 178.2° | 179.7° |
| C3 | C2 | C1 | O2 | 179.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C3 | C2 | O2 | H13 | 180.0° | 89.9° |
| C2 | C3 | C4 | H3 | 176.5° | 180.0° |
| C1 | C2 | O2 | H13 | 1.0° | 90.0° |
| C1 | C2 | C3 | H2 | 178.0° | 180.0° |
| O2 | C2 | C1 | H1 | 1.8° | 0.0° |
| O2 | C2 | C3 | H2 | 3.0° | 0.1° |
| H2 | C3 | C4 | H3 | 3.5° | 0.1° |
| H4 | C10 | C11 | H5 | 1.4° | 0.0° |
| H5 | C11 | C12 | H6 | 0.8° | 0.1° |
| H6 | C12 | C13 | H7 | 0.8° | 0.1° |
| H7 | C13 | C14 | H8 | 1.6° | 0.3° |
| H9 | C17 | C18 | H10 | 0.1° | 0.1° |
| H11 | C20 | C21 | H12 | 2.1° | 0.3° |
