A1IAK
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 | 1.24Å | |
| C7 | C15 | sing | 1.46Å | 1.51Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| S1 | C8 | sing | 1.75Å | 1.74Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | C22 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.36Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C1 | H1 | 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 | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 117.9° | 120.0° |
| O1 | C2 | C1 | 121.6° | 120.0° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | C5 | 121.2° | 120.5° |
| C4 | C3 | H2 | 120.0° | 119.8° |
| C3 | C4 | H3 | 119.4° | 119.7° |
| C2 | C1 | C6 | 118.9° | 120.5° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| C4 | C5 | C6 | 118.1° | 119.1° |
| C4 | C5 | C7 | 130.1° | 128.7° |
| C5 | C4 | H3 | 119.4° | 119.7° |
| C1 | C6 | C5 | 121.5° | 119.7° |
| C1 | C6 | S1 | 126.6° | 129.8° |
| C6 | C1 | H1 | 120.6° | 119.7° |
| C6 | C5 | C7 | 111.8° | 112.2° |
| C5 | C6 | S1 | 111.9° | 110.5° |
| C5 | C7 | C15 | 119.5° | 123.2° |
| C5 | C7 | C8 | 112.6° | 113.7° |
| C6 | S1 | C8 | 91.1° | 92.7° |
| O3 | C15 | C7 | 119.2° | 120.0° |
| O3 | C15 | C16 | 119.1° | 120.0° |
| C15 | C7 | C8 | 127.8° | 123.1° |
| C7 | C15 | C16 | 121.5° | 120.0° |
| C7 | C8 | S1 | 112.6° | 110.9° |
| C7 | C8 | C9 | 129.3° | 124.5° |
| C15 | C16 | C21 | 119.4° | 120.1° |
| C15 | C16 | C17 | 122.1° | 120.1° |
| S1 | C8 | C9 | 118.1° | 124.5° |
| C16 | C21 | C20 | 121.1° | 119.9° |
| C21 | C16 | C17 | 118.4° | 119.8° |
| C16 | C21 | H13 | 119.5° | 120.0° |
| C21 | C20 | C19 | 120.3° | 120.1° |
| C21 | C20 | H12 | 119.9° | 119.9° |
| C20 | C21 | H13 | 119.5° | 120.1° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C16 | C17 | H10 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C8 | C9 | C14 | 120.8° | 120.1° |
| C20 | C19 | C18 | 118.8° | 120.2° |
| C20 | C19 | N1 | 119.9° | 119.9° |
| C19 | C20 | H12 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H10 | 119.6° | 120.1° |
| C17 | C18 | H11 | 119.7° | 119.9° |
| C18 | C19 | N1 | 121.3° | 119.9° |
| C19 | C18 | H11 | 119.7° | 120.0° |
| C19 | N1 | C22 | 123.8° | 120.0° |
| C19 | N1 | H14 | 105.8° | 120.0° |
| N1 | C22 | C23 | 112.1° | 109.5° |
| C22 | N1 | H14 | 105.8° | 120.0° |
| N1 | C22 | H15 | 108.8° | 109.4° |
| N1 | C22 | H16 | 108.8° | 109.4° |
| C10 | C9 | C14 | 118.5° | 119.8° |
| C9 | C10 | C11 | 121.0° | 119.9° |
| C9 | C10 | H4 | 119.5° | 120.1° |
| C9 | C14 | C13 | 121.0° | 119.9° |
| C9 | C14 | H7 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | H4 | 119.5° | 120.0° |
| C10 | C11 | H5 | 120.1° | 119.9° |
| C22 | C23 | C24 | 109.5° | 109.4° |
| C23 | C22 | H15 | 108.8° | 109.5° |
| C23 | C22 | H16 | 108.8° | 109.5° |
| C22 | C23 | H17 | 109.5° | 109.5° |
| C22 | C23 | H18 | 109.4° | 109.5° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H6 | 120.0° | 120.0° |
| C13 | C14 | H7 | 119.5° | 120.1° |
| C24 | C23 | H17 | 109.4° | 109.5° |
| C24 | C23 | H18 | 109.5° | 109.4° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H21 | 109.4° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C11 | C12 | O2 | 119.8° | 119.9° |
| C12 | C11 | H5 | 120.1° | 120.0° |
| C13 | C12 | O2 | 120.3° | 119.9° |
| C12 | C13 | H6 | 120.0° | 119.9° |
| C12 | O2 | H9 | 109.5° | 114.0° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C24 | H21 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C24 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C1 | 177.9° | 179.9° |
| O1 | C2 | C3 | C4 | 176.9° | 180.0° |
| O1 | C2 | C1 | C6 | 177.5° | 180.0° |
| O1 | C2 | C3 | H2 | 3.1° | 0.2° |
| O1 | C2 | C1 | H1 | 2.4° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C2 | C3 | C4 | H3 | 178.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | C2 | O1 | H8 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | C7 | 178.8° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | S1 | 178.9° | 179.9° |
| C1 | C2 | C3 | H2 | 179.0° | 179.7° |
| C1 | C2 | O1 | H8 | 2.1° | 90.1° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 178.2° | 180.0° |
| C4 | C5 | C6 | S1 | 178.7° | 180.0° |
| C4 | C5 | C7 | C15 | 0.6° | 0.0° |
| C4 | C5 | C7 | C8 | 178.5° | 180.0° |
| C5 | C4 | C3 | H2 | 178.6° | 179.7° |
| C1 | C6 | C5 | S1 | 179.0° | 180.0° |
| C1 | C6 | C5 | C7 | 178.5° | 180.0° |
| C1 | C6 | S1 | C8 | 178.7° | 180.0° |
| C6 | C5 | C7 | C15 | 177.3° | 180.0° |
| C6 | C5 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | S1 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | H3 | 179.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C7 | C5 | C6 | S1 | 0.6° | 0.0° |
| C5 | C7 | C15 | O3 | 49.9° | 85.0° |
| C5 | C7 | C15 | C8 | 177.5° | 179.9° |
| C5 | C7 | C15 | C16 | 124.2° | 95.0° |
| C5 | C7 | C8 | S1 | 0.4° | 0.0° |
| C5 | C7 | C8 | C9 | 178.5° | 179.9° |
| C7 | C5 | C4 | H3 | 1.2° | 0.0° |
| C6 | S1 | C8 | C7 | 0.0° | 0.0° |
| C6 | S1 | C8 | C9 | 179.0° | 179.9° |
| S1 | C6 | C1 | H1 | 1.0° | 0.1° |
| O3 | C15 | C7 | C16 | 174.1° | 180.0° |
| O3 | C15 | C7 | C8 | 132.6° | 94.9° |
| O3 | C15 | C16 | C21 | 2.7° | 175.3° |
| O3 | C15 | C16 | C17 | 174.0° | 5.0° |
| C15 | C7 | C8 | S1 | 177.3° | 180.0° |
| C7 | C15 | C16 | C21 | 176.8° | 4.7° |
| C7 | C15 | C16 | C17 | 0.1° | 174.9° |
| C15 | C7 | C8 | C9 | 3.8° | 0.1° |
| C8 | C7 | C15 | C16 | 53.3° | 85.1° |
| C7 | C8 | S1 | C9 | 179.0° | 179.9° |
| C7 | C8 | C9 | C10 | 41.6° | 131.9° |
| C7 | C8 | C9 | C14 | 140.5° | 48.4° |
| C15 | C16 | C21 | C17 | 176.9° | 179.7° |
| C15 | C16 | C21 | C20 | 178.1° | 179.7° |
| C15 | C16 | C17 | C18 | 176.9° | 180.0° |
| C15 | C16 | C17 | H10 | 3.1° | 0.1° |
| C15 | C16 | C21 | H13 | 1.9° | 0.0° |
| S1 | C8 | C9 | C10 | 137.2° | 48.0° |
| S1 | C8 | C9 | C14 | 40.7° | 131.7° |
| C16 | C21 | C20 | H13 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 1.0° | 0.6° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C21 | C16 | C17 | H10 | 179.9° | 179.7° |
| C16 | C21 | C20 | H12 | 179.0° | 179.7° |
| C20 | C21 | C16 | C17 | 1.2° | 0.6° |
| C21 | C20 | C19 | H12 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.3° | 0.3° |
| C21 | C20 | C19 | N1 | 178.9° | 179.7° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C16 | C17 | C18 | H11 | 178.7° | 180.0° |
| C17 | C16 | C21 | H13 | 178.8° | 179.7° |
| C8 | C9 | C10 | C14 | 178.0° | 179.7° |
| C8 | C9 | C10 | C11 | 180.0° | 179.9° |
| C8 | C9 | C14 | C13 | 180.0° | 179.7° |
| C8 | C9 | C10 | H4 | 0.0° | 0.0° |
| C8 | C9 | C14 | H7 | 0.0° | 0.0° |
| C20 | C19 | C18 | C17 | 1.4° | 0.0° |
| C20 | C19 | C18 | N1 | 178.6° | 180.0° |
| C20 | C19 | N1 | C22 | 162.1° | 5.3° |
| C20 | C19 | N1 | H14 | 40.2° | 175.0° |
| C20 | C19 | C18 | H11 | 178.5° | 180.0° |
| C19 | C20 | C21 | H13 | 179.0° | 179.7° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | N1 | 180.0° | 180.0° |
| C18 | C19 | N1 | C22 | 19.3° | 174.7° |
| C18 | C19 | N1 | H14 | 141.3° | 5.0° |
| C19 | C18 | C17 | H10 | 178.7° | 180.0° |
| C18 | C19 | C20 | H12 | 179.7° | 180.0° |
| C19 | N1 | C22 | H14 | 122.0° | 179.7° |
| C19 | N1 | C22 | C23 | 176.7° | 174.9° |
| N1 | C19 | C18 | H11 | 0.0° | 0.0° |
| N1 | C19 | C20 | H12 | 1.1° | 0.0° |
| C19 | N1 | C22 | H15 | 56.3° | 65.1° |
| C19 | N1 | C22 | H16 | 62.9° | 54.9° |
| N1 | C22 | C23 | H15 | 120.4° | 119.9° |
| N1 | C22 | C23 | H16 | 120.4° | 120.0° |
| N1 | C22 | C23 | C24 | 74.7° | 180.0° |
| N1 | C22 | H15 | H16 | 118.8° | 119.9° |
| N1 | C22 | C23 | H17 | 45.3° | 60.0° |
| N1 | C22 | C23 | H18 | 165.3° | 60.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 2.1° | 0.5° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C9 | C10 | C11 | H5 | 178.4° | 180.0° |
| C10 | C9 | C14 | H7 | 177.9° | 179.8° |
| C14 | C9 | C10 | C11 | 2.0° | 0.2° |
| C9 | C14 | C13 | H7 | 180.0° | 179.7° |
| C9 | C14 | C13 | C12 | 1.7° | 0.6° |
| C14 | C9 | C10 | H4 | 178.0° | 179.7° |
| C9 | C14 | C13 | H6 | 178.3° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | O2 | 175.3° | 179.9° |
| C22 | C23 | C24 | H17 | 120.0° | 120.0° |
| C22 | C23 | C24 | H18 | 120.0° | 119.9° |
| C23 | C22 | N1 | H14 | 61.3° | 4.8° |
| C23 | C22 | H15 | H16 | 118.8° | 120.1° |
| C22 | C23 | H17 | H18 | 120.0° | 120.0° |
| C22 | C23 | C24 | H19 | 180.0° | 60.0° |
| C22 | C23 | C24 | H21 | 60.0° | 60.0° |
| C22 | C23 | C24 | H20 | 60.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.2° | 0.3° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C14 | C13 | C12 | O2 | 175.2° | 179.8° |
| C24 | C23 | C22 | H15 | 164.9° | 60.0° |
| C24 | C23 | C22 | H16 | 45.7° | 60.1° |
| C24 | C23 | H17 | H18 | 120.0° | 120.0° |
| C23 | C24 | H19 | H21 | 120.0° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| C23 | C24 | H21 | H20 | 120.0° | 120.0° |
| C11 | C12 | C13 | O2 | 176.4° | 179.9° |
| C12 | C11 | C10 | H4 | 178.4° | 180.0° |
| C11 | C12 | C13 | H6 | 178.8° | 180.0° |
| C11 | C12 | O2 | H9 | 180.0° | 95.0° |
| C13 | C12 | C11 | H5 | 178.8° | 180.0° |
| C12 | C13 | C14 | H7 | 178.3° | 179.7° |
| C13 | C12 | O2 | H9 | 3.6° | 85.1° |
| O2 | C12 | C11 | H5 | 4.7° | 0.1° |
| O2 | C12 | C13 | H6 | 4.7° | 0.1° |
| H14 | N1 | C22 | H15 | 178.3° | 115.2° |
| H14 | N1 | C22 | H16 | 59.1° | 124.8° |
| H2 | C3 | C4 | H3 | 1.4° | 0.3° |
| H4 | C10 | C11 | H5 | 1.6° | 0.0° |
| H6 | C13 | C14 | H7 | 1.7° | 0.0° |
| H10 | C17 | C18 | H11 | 1.3° | 0.0° |
| H12 | C20 | C21 | H13 | 1.0° | 0.0° |
| H15 | C22 | C23 | H17 | 75.1° | 179.9° |
| H15 | C22 | C23 | H18 | 44.9° | 59.9° |
| H16 | C22 | C23 | H17 | 165.7° | 60.0° |
| H16 | C22 | C23 | H18 | 74.3° | 180.0° |
| H17 | C23 | C24 | H19 | 60.0° | 180.0° |
| H17 | C23 | C24 | H21 | 180.0° | 60.0° |
| H17 | C23 | C24 | H20 | 60.0° | 60.0° |
| H18 | C23 | C24 | H19 | 60.0° | 60.0° |
| H18 | C23 | C24 | H21 | 60.0° | 180.0° |
| H18 | C23 | C24 | H20 | 180.0° | 60.0° |
| H19 | C24 | H21 | H20 | 120.0° | 120.0° |
