A1IAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C15 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.23Å | |
| S1 | C8 | sing | 1.75Å | 1.74Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| 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) |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.4° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.9° | 119.8° |
| C2 | C1 | C6 | 119.5° | 120.5° |
| C2 | C1 | H1 | 120.3° | 119.7° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.4° |
| C4 | C3 | H3 | 119.9° | 119.8° |
| C3 | C4 | H4 | 119.5° | 119.9° |
| C1 | C6 | C5 | 121.2° | 119.7° |
| C1 | C6 | S1 | 127.0° | 129.8° |
| C6 | C1 | H1 | 120.3° | 119.8° |
| C4 | C5 | C6 | 118.0° | 119.0° |
| C4 | C5 | C7 | 130.3° | 128.8° |
| C5 | C4 | H4 | 119.5° | 119.8° |
| C5 | C6 | S1 | 111.7° | 110.5° |
| C6 | C5 | C7 | 111.7° | 112.2° |
| C6 | S1 | C8 | 91.4° | 92.7° |
| C5 | C7 | C15 | 122.1° | 123.1° |
| C5 | C7 | C8 | 112.6° | 113.7° |
| C15 | C7 | C8 | 125.4° | 123.2° |
| C7 | C15 | O2 | 119.4° | 120.0° |
| C7 | C15 | C16 | 121.0° | 120.0° |
| C7 | C8 | S1 | 112.6° | 110.9° |
| C7 | C8 | C9 | 130.1° | 124.5° |
| O2 | C15 | C16 | 119.6° | 120.0° |
| S1 | C8 | C9 | 117.2° | 124.5° |
| C15 | C16 | C21 | 122.2° | 120.1° |
| C15 | C16 | C17 | 119.1° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | C14 | 120.9° | 120.1° |
| C21 | C16 | C17 | 118.7° | 119.8° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | H13 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.5° | 119.9° |
| C16 | C17 | H10 | 119.7° | 120.1° |
| C21 | C20 | C19 | 119.6° | 120.1° |
| C21 | C20 | H12 | 120.2° | 120.0° |
| C20 | C21 | H13 | 119.6° | 120.0° |
| C20 | C19 | C18 | 120.6° | 120.3° |
| C20 | C19 | CL1 | 119.7° | 119.8° |
| C19 | C20 | H12 | 120.2° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H10 | 119.7° | 120.1° |
| C17 | C18 | H11 | 120.1° | 119.9° |
| C18 | C19 | CL1 | 119.6° | 119.9° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| C10 | C9 | C14 | 118.5° | 119.8° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C9 | C10 | H5 | 119.6° | 120.0° |
| C9 | C14 | C13 | 121.1° | 119.9° |
| C9 | C14 | H8 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H5 | 119.6° | 120.1° |
| C10 | C11 | H6 | 119.9° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C14 | C13 | H7 | 120.2° | 119.9° |
| C13 | C14 | H8 | 119.5° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C11 | C12 | O1 | 119.9° | 119.9° |
| C12 | C11 | H6 | 119.9° | 119.9° |
| C13 | C12 | O1 | 120.4° | 119.9° |
| C12 | C13 | H7 | 120.1° | 119.9° |
| C12 | O1 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 2.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.8° |
| C2 | C3 | C4 | H4 | 177.1° | 179.9° |
| C1 | C2 | C3 | C4 | 1.8° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | S1 | 178.7° | 179.7° |
| C1 | C2 | C3 | H3 | 178.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C3 | C4 | C5 | C7 | 176.5° | 180.0° |
| C4 | C3 | C2 | H2 | 178.2° | 180.0° |
| C1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C1 | C6 | C5 | S1 | 177.9° | 179.8° |
| C1 | C6 | C5 | C7 | 177.5° | 180.0° |
| C1 | C6 | S1 | C8 | 177.1° | 180.0° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | S1 | 179.9° | 179.8° |
| C4 | C5 | C7 | C15 | 0.5° | 0.0° |
| C4 | C5 | C7 | C8 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 177.1° | 180.0° |
| C6 | C5 | C7 | C15 | 179.9° | 180.0° |
| C6 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | S1 | C8 | 0.6° | 0.3° |
| C5 | C6 | C1 | H1 | 178.8° | 179.7° |
| C6 | C5 | C4 | H4 | 176.9° | 180.0° |
| S1 | C6 | C5 | C7 | 0.4° | 0.2° |
| C6 | S1 | C8 | C7 | 0.6° | 0.3° |
| C6 | S1 | C8 | C9 | 176.4° | 180.0° |
| S1 | C6 | C1 | H1 | 1.3° | 0.0° |
| C5 | C7 | C15 | C8 | 180.0° | 180.0° |
| C5 | C7 | C15 | O2 | 51.3° | 86.2° |
| C5 | C7 | C8 | S1 | 0.5° | 0.2° |
| C5 | C7 | C15 | C16 | 127.2° | 93.9° |
| C5 | C7 | C8 | C9 | 176.0° | 179.9° |
| C7 | C5 | C4 | H4 | 3.5° | 0.1° |
| C7 | C15 | O2 | C16 | 178.5° | 179.9° |
| C15 | C7 | C8 | S1 | 179.5° | 179.8° |
| C15 | C7 | C8 | C9 | 4.0° | 0.1° |
| C7 | C15 | C16 | C21 | 16.7° | 174.9° |
| C7 | C15 | C16 | C17 | 165.8° | 5.3° |
| C8 | C7 | C15 | O2 | 128.7° | 93.8° |
| C7 | C8 | S1 | C9 | 176.9° | 179.7° |
| C8 | C7 | C15 | C16 | 52.8° | 86.1° |
| C7 | C8 | C9 | C10 | 138.2° | 132.6° |
| C7 | C8 | C9 | C14 | 41.0° | 47.7° |
| O2 | C15 | C16 | C21 | 161.8° | 5.1° |
| O2 | C15 | C16 | C17 | 15.7° | 174.6° |
| S1 | C8 | C9 | C10 | 38.1° | 47.1° |
| S1 | C8 | C9 | C14 | 142.7° | 132.6° |
| C15 | C16 | C21 | C17 | 177.5° | 179.8° |
| C15 | C16 | C21 | C20 | 176.5° | 179.7° |
| C15 | C16 | C17 | C18 | 177.0° | 179.9° |
| C15 | C16 | C17 | H10 | 3.0° | 0.0° |
| C15 | C16 | C21 | H13 | 3.5° | 0.0° |
| C8 | C9 | C10 | C14 | 179.3° | 179.7° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C14 | C13 | 178.5° | 179.7° |
| C8 | C9 | C10 | H5 | 0.6° | 0.0° |
| C8 | C9 | C14 | H8 | 1.5° | 0.0° |
| C16 | C21 | C20 | H13 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 1.3° | 0.5° |
| C21 | C16 | C17 | C18 | 0.6° | 0.3° |
| C21 | C16 | C17 | H10 | 179.4° | 179.7° |
| C16 | C21 | C20 | H12 | 178.7° | 179.7° |
| C17 | C16 | C21 | C20 | 1.0° | 0.6° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H11 | 179.6° | 180.0° |
| C17 | C16 | C21 | H13 | 179.0° | 179.8° |
| C21 | C20 | C19 | H12 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 1.1° | 0.2° |
| C21 | C20 | C19 | CL1 | 175.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C20 | C19 | C18 | CL1 | 176.1° | 180.0° |
| C20 | C19 | C18 | H11 | 179.4° | 180.0° |
| C19 | C20 | C21 | H13 | 178.7° | 179.8° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 175.5° | 180.0° |
| C19 | C18 | C17 | H10 | 179.6° | 180.0° |
| C18 | C19 | C20 | H12 | 178.9° | 180.0° |
| CL1 | C19 | C18 | H11 | 4.5° | 0.0° |
| CL1 | C19 | C20 | H12 | 4.9° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.7° | 0.6° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | H6 | 179.3° | 180.0° |
| C10 | C9 | C14 | H8 | 179.3° | 179.8° |
| C14 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C14 | C13 | H8 | 180.0° | 179.6° |
| C9 | C14 | C13 | C12 | 1.1° | 0.6° |
| C14 | C9 | C10 | H5 | 179.8° | 179.7° |
| C9 | C14 | C13 | H7 | 178.9° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | O1 | 178.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | O1 | 179.7° | 179.7° |
| C11 | C12 | C13 | O1 | 179.2° | 180.0° |
| C11 | C12 | O1 | H9 | 180.0° | 90.0° |
| C12 | C11 | C10 | H5 | 179.3° | 180.0° |
| C11 | C12 | C13 | H7 | 179.5° | 180.0° |
| C13 | C12 | O1 | H9 | 0.8° | 90.0° |
| C13 | C12 | C11 | H6 | 179.7° | 180.0° |
| C12 | C13 | C14 | H8 | 178.9° | 179.7° |
| O1 | C12 | C11 | H6 | 1.1° | 0.1° |
| O1 | C12 | C13 | H7 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.3° |
| H2 | C2 | C3 | H3 | 1.8° | 0.1° |
| H3 | C3 | C4 | H4 | 3.0° | 0.0° |
| H5 | C10 | C11 | H6 | 0.7° | 0.1° |
| H7 | C13 | C14 | H8 | 1.1° | 0.0° |
| H10 | C17 | C18 | H11 | 0.4° | 0.0° |
| H12 | C20 | C21 | H13 | 1.2° | 0.0° |
