A1IQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C6 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | S1 | sing | 1.66Å | 1.71Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| S1 | C7 | sing | 1.76Å | 1.75Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | O5 | sing | 1.36Å | 1.36Å | |
| O5 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C18 | sing | 1.47Å | 1.44Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.9° | 120.0° |
| O1 | C1 | C2 | 118.5° | 120.0° |
| O2 | C1 | C2 | 118.5° | 120.0° |
| C1 | O2 | H19 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C27 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | C27 | 119.0° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.1° |
| C4 | C3 | H1 | 119.9° | 119.9° |
| C3 | C4 | H2 | 119.2° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | C19 | 117.7° | 119.9° |
| C5 | C4 | H2 | 119.2° | 120.0° |
| C5 | C6 | N1 | 119.5° | 126.2° |
| C6 | C5 | C19 | 123.9° | 120.1° |
| C5 | C6 | C18 | 131.5° | 126.2° |
| C6 | N1 | N2 | 108.7° | 109.9° |
| N1 | C6 | C18 | 108.8° | 107.5° |
| N1 | N2 | S1 | 118.8° | 125.3° |
| N1 | N2 | C13 | 110.0° | 109.3° |
| N2 | S1 | O3 | 107.0° | 106.4° |
| N2 | S1 | O4 | 105.0° | 106.4° |
| N2 | S1 | C7 | 103.4° | 107.2° |
| S1 | N2 | C13 | 131.2° | 125.4° |
| O3 | S1 | O4 | 121.0° | 123.1° |
| O3 | S1 | C7 | 108.5° | 106.4° |
| O4 | S1 | C7 | 110.4° | 106.4° |
| S1 | C7 | C8 | 119.1° | 120.0° |
| S1 | C7 | C12 | 119.9° | 120.0° |
| C7 | C8 | C9 | 118.8° | 120.0° |
| C8 | C7 | C12 | 121.0° | 120.0° |
| C7 | C8 | H3 | 120.6° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H3 | 120.6° | 120.0° |
| C8 | C9 | H4 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C10 | C9 | H4 | 119.7° | 120.0° |
| C9 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | H5 | 119.7° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C11 | C12 | C7 | 119.6° | 120.0° |
| C11 | C12 | H7 | 120.2° | 120.0° |
| C12 | C11 | H6 | 120.2° | 120.0° |
| N2 | C13 | C14 | 132.3° | 133.6° |
| N2 | C13 | C18 | 106.0° | 106.9° |
| C13 | C14 | C15 | 118.0° | 119.7° |
| C14 | C13 | C18 | 121.7° | 119.5° |
| C13 | C14 | H8 | 121.0° | 120.2° |
| C14 | C15 | C16 | 120.0° | 120.7° |
| C15 | C14 | H8 | 121.0° | 120.1° |
| C14 | C15 | H9 | 120.0° | 119.7° |
| C15 | C16 | CL1 | 118.5° | 119.8° |
| C15 | C16 | C17 | 123.0° | 120.5° |
| C16 | C15 | H9 | 120.0° | 119.6° |
| CL1 | C16 | C17 | 118.5° | 119.7° |
| C16 | C17 | C18 | 117.3° | 119.8° |
| C16 | C17 | H10 | 121.3° | 120.1° |
| C17 | C18 | C6 | 133.5° | 133.9° |
| C17 | C18 | C13 | 120.0° | 119.8° |
| C18 | C17 | H10 | 121.3° | 120.1° |
| C5 | C19 | O5 | 119.1° | 120.0° |
| C5 | C19 | C27 | 120.4° | 120.0° |
| C19 | O5 | C20 | 117.4° | 117.0° |
| O5 | C19 | C27 | 120.5° | 120.1° |
| O5 | C20 | C21 | 108.4° | 109.4° |
| O5 | C20 | H12 | 109.8° | 109.5° |
| O5 | C20 | H11 | 109.7° | 109.5° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | C26 | 120.4° | 120.0° |
| C21 | C20 | H12 | 109.7° | 109.4° |
| C21 | C20 | H11 | 109.7° | 109.5° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C22 | C21 | C26 | 119.0° | 120.0° |
| C21 | C22 | H13 | 119.8° | 120.1° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H13 | 119.8° | 120.0° |
| C22 | C23 | H14 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H15 | 120.0° | 120.0° |
| C24 | C23 | H14 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.1° | 119.9° |
| C25 | C24 | H15 | 120.0° | 120.0° |
| C24 | C25 | H16 | 119.9° | 120.1° |
| C25 | C26 | C21 | 120.6° | 120.0° |
| C26 | C25 | H16 | 120.0° | 120.0° |
| C25 | C26 | H17 | 119.7° | 120.0° |
| C19 | C27 | C2 | 121.0° | 119.9° |
| C19 | C27 | H18 | 119.5° | 120.1° |
| C2 | C27 | H18 | 119.5° | 120.0° |
| C6 | C18 | C13 | 106.5° | 106.3° |
| C21 | C26 | H17 | 119.7° | 120.0° |
| C7 | C12 | H7 | 120.2° | 120.1° |
| H12 | C20 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 177.7° | 179.8° |
| O1 | C1 | C2 | C3 | 172.9° | 179.8° |
| O1 | C1 | C2 | C27 | 9.0° | 0.5° |
| O1 | C1 | O2 | H19 | 0.0° | 0.2° |
| O2 | C1 | C2 | C3 | 9.3° | 0.0° |
| O2 | C1 | C2 | C27 | 168.8° | 179.7° |
| C1 | C2 | C3 | C27 | 178.1° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.9° |
| C1 | C2 | C27 | C19 | 178.8° | 180.0° |
| C1 | C2 | C27 | H18 | 1.2° | 0.0° |
| C1 | C2 | C3 | H1 | 0.4° | 0.0° |
| C2 | C1 | O2 | H19 | 177.7° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C27 | C19 | 0.7° | 0.3° |
| C3 | C2 | C27 | H18 | 179.3° | 179.8° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.6° | 180.0° |
| C3 | C4 | C5 | C19 | 0.8° | 0.3° |
| C4 | C3 | C2 | C27 | 1.5° | 0.2° |
| C4 | C5 | C6 | C19 | 176.6° | 179.7° |
| C4 | C5 | C6 | N1 | 41.0° | 133.0° |
| C4 | C5 | C19 | O5 | 179.6° | 179.7° |
| C4 | C5 | C19 | C27 | 1.5° | 0.3° |
| C4 | C5 | C6 | C18 | 132.8° | 47.3° |
| C5 | C4 | C3 | H1 | 179.2° | 180.0° |
| C5 | C6 | N1 | C18 | 175.1° | 179.7° |
| C5 | C6 | N1 | N2 | 177.5° | 179.9° |
| C5 | C6 | C18 | C17 | 4.6° | 0.1° |
| C6 | C5 | C19 | O5 | 3.8° | 0.0° |
| C6 | C5 | C19 | C27 | 178.2° | 180.0° |
| C5 | C6 | C18 | C13 | 176.0° | 180.0° |
| C6 | C5 | C4 | H2 | 2.4° | 0.0° |
| C6 | N1 | N2 | S1 | 179.6° | 180.0° |
| C6 | N1 | N2 | C13 | 2.3° | 0.1° |
| N1 | C6 | C18 | C17 | 178.9° | 179.8° |
| N1 | C6 | C5 | C19 | 142.4° | 46.7° |
| N1 | C6 | C18 | C13 | 1.7° | 0.3° |
| N1 | N2 | S1 | C13 | 177.7° | 179.9° |
| N1 | N2 | S1 | O3 | 46.8° | 23.6° |
| N1 | N2 | S1 | O4 | 176.6° | 156.5° |
| N1 | N2 | S1 | C7 | 67.6° | 90.0° |
| N1 | N2 | C13 | C14 | 179.1° | 179.9° |
| N2 | N1 | C6 | C18 | 2.4° | 0.2° |
| N1 | N2 | C13 | C18 | 1.1° | 0.1° |
| N2 | S1 | O3 | O4 | 120.0° | 122.9° |
| N2 | S1 | O3 | C7 | 110.9° | 114.1° |
| N2 | S1 | O4 | C7 | 110.8° | 114.1° |
| N2 | S1 | C7 | C8 | 148.1° | 90.0° |
| S1 | N2 | C13 | C14 | 1.2° | 0.1° |
| N2 | S1 | C7 | C12 | 30.3° | 90.3° |
| S1 | N2 | C13 | C18 | 178.9° | 179.9° |
| O3 | S1 | O4 | C7 | 128.2° | 123.0° |
| O3 | S1 | C7 | C8 | 34.7° | 156.4° |
| O3 | S1 | N2 | C13 | 135.5° | 156.3° |
| O3 | S1 | C7 | C12 | 143.7° | 23.3° |
| O4 | S1 | C7 | C8 | 100.0° | 23.5° |
| O4 | S1 | N2 | C13 | 5.7° | 23.4° |
| O4 | S1 | C7 | C12 | 81.5° | 156.2° |
| S1 | C7 | C8 | C12 | 178.4° | 179.7° |
| S1 | C7 | C8 | C9 | 179.4° | 179.7° |
| S1 | C7 | C12 | C11 | 179.3° | 179.7° |
| C7 | S1 | N2 | C13 | 110.1° | 90.1° |
| S1 | C7 | C8 | H3 | 0.6° | 0.4° |
| S1 | C7 | C12 | H7 | 0.7° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C12 | C11 | 0.9° | 0.0° |
| C7 | C8 | C9 | H4 | 179.3° | 179.9° |
| C8 | C7 | C12 | H7 | 179.1° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | C12 | 1.0° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H3 | 179.3° | 180.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.4° | 0.0° |
| C11 | C10 | C9 | H4 | 179.8° | 179.9° |
| C10 | C11 | C12 | H7 | 179.6° | 180.0° |
| C11 | C12 | C7 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 179.9° |
| N2 | C13 | C14 | C18 | 179.8° | 179.8° |
| N2 | C13 | C14 | C15 | 179.4° | 179.8° |
| N2 | C13 | C18 | C17 | 179.9° | 179.9° |
| N2 | C13 | C18 | C6 | 0.3° | 0.2° |
| N2 | C13 | C14 | H8 | 0.6° | 0.2° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C14 | C13 | C18 | C6 | 179.5° | 180.0° |
| C13 | C14 | C15 | H9 | 178.9° | 179.9° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL1 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C13 | C18 | 0.8° | 0.0° |
| C15 | C16 | CL1 | C17 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | H8 | 178.9° | 180.0° |
| C15 | C16 | C17 | H10 | 179.8° | 180.0° |
| CL1 | C16 | C17 | C18 | 179.7° | 180.0° |
| CL1 | C16 | C15 | H9 | 0.5° | 0.1° |
| CL1 | C16 | C17 | H10 | 0.3° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C6 | 179.8° | 180.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.0° |
| C17 | C16 | C15 | H9 | 179.4° | 179.9° |
| C17 | C18 | C6 | C13 | 179.4° | 179.9° |
| C5 | C19 | O5 | C27 | 178.0° | 180.0° |
| C5 | C19 | O5 | C20 | 164.1° | 180.0° |
| C5 | C19 | C27 | C2 | 0.8° | 0.0° |
| C19 | C5 | C6 | C18 | 43.9° | 133.0° |
| C5 | C19 | C27 | H18 | 179.2° | 180.0° |
| C19 | C5 | C4 | H2 | 179.3° | 179.7° |
| C19 | O5 | C20 | C21 | 156.6° | 180.0° |
| O5 | C19 | C27 | C2 | 178.8° | 180.0° |
| C19 | O5 | C20 | H12 | 83.6° | 60.0° |
| C19 | O5 | C20 | H11 | 36.8° | 60.0° |
| O5 | C19 | C27 | H18 | 1.2° | 0.0° |
| O5 | C20 | C21 | H12 | 119.8° | 120.0° |
| O5 | C20 | C21 | H11 | 119.8° | 120.0° |
| O5 | C20 | C21 | C22 | 65.1° | 90.0° |
| C20 | O5 | C19 | C27 | 13.9° | 0.0° |
| O5 | C20 | C21 | C26 | 116.1° | 90.1° |
| O5 | C20 | H12 | H11 | 120.5° | 120.0° |
| C20 | C21 | C22 | C26 | 178.8° | 179.9° |
| C20 | C21 | C22 | C23 | 179.3° | 180.0° |
| C20 | C21 | C26 | C25 | 179.5° | 179.4° |
| C21 | C20 | H12 | H11 | 120.5° | 120.0° |
| C20 | C21 | C22 | H13 | 0.7° | 0.3° |
| C20 | C21 | C26 | H17 | 0.5° | 0.2° |
| C21 | C22 | C23 | H13 | 180.0° | 179.6° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C26 | C25 | 0.6° | 0.4° |
| C22 | C21 | C20 | H12 | 54.7° | 150.0° |
| C22 | C21 | C20 | H11 | 175.0° | 30.0° |
| C22 | C21 | C26 | H17 | 179.3° | 179.7° |
| C21 | C22 | C23 | H14 | 179.9° | 179.7° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.1° |
| C22 | C23 | C24 | H15 | 179.9° | 179.4° |
| C23 | C24 | C25 | H15 | 180.0° | 179.4° |
| C23 | C24 | C25 | C26 | 0.0° | 0.6° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.5° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.4° | 0.8° |
| C24 | C25 | C26 | H17 | 179.6° | 179.9° |
| C25 | C24 | C23 | H14 | 179.8° | 179.9° |
| C25 | C26 | C21 | H17 | 180.0° | 179.3° |
| C26 | C25 | C24 | H15 | 180.0° | 179.9° |
| C19 | C27 | C2 | H18 | 180.0° | 180.0° |
| C27 | C2 | C3 | H1 | 178.5° | 179.7° |
| C6 | C18 | C17 | H10 | 0.2° | 0.1° |
| C26 | C21 | C20 | H12 | 124.1° | 29.9° |
| C26 | C21 | C20 | H11 | 3.8° | 149.9° |
| C26 | C21 | C22 | H13 | 179.5° | 179.8° |
| C21 | C26 | C25 | H16 | 179.6° | 179.2° |
| C12 | C7 | C8 | H3 | 179.0° | 180.0° |
| C7 | C12 | C11 | H6 | 179.6° | 180.0° |
| C18 | C13 | C14 | H8 | 179.2° | 180.0° |
| C13 | C18 | C17 | H10 | 179.5° | 180.0° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
| H4 | C9 | C10 | H5 | 0.2° | 0.0° |
| H7 | C12 | C11 | H6 | 0.4° | 0.0° |
| H8 | C14 | C15 | H9 | 1.1° | 0.1° |
| H13 | C22 | C23 | H14 | 0.1° | 0.1° |
| H15 | C24 | C25 | H16 | 0.0° | 0.1° |
| H15 | C24 | C23 | H14 | 0.1° | 0.6° |
| H16 | C25 | C26 | H17 | 0.4° | 0.0° |
| H5 | C10 | C11 | H6 | 0.1° | 0.1° |
| H1 | C3 | C4 | H2 | 0.8° | 0.0° |
