A1AEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | sing | 1.43Å | 1.45Å | |
| O3 | S | doub | 1.42Å | 1.42Å | |
| O4 | S | doub | 1.42Å | 1.42Å | |
| O1 | C10 | sing | 1.36Å | 1.35Å | |
| S | C4 | sing | 1.76Å | 1.75Å | |
| S | N1 | sing | 1.66Å | 1.64Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.38Å | |
| C7 | N4 | sing | 1.34Å | 1.32Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.42Å | |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.28Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.28Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | BR | sing | 1.89Å | 1.90Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O1 | C10 | 121.9° | 117.0° |
| O1 | C15 | H7 | 109.5° | 109.5° |
| O1 | C15 | H8 | 109.4° | 109.5° |
| O1 | C15 | H9 | 109.5° | 109.4° |
| O3 | S | O4 | 113.7° | 123.2° |
| O3 | S | C4 | 114.6° | 106.4° |
| O3 | S | N1 | 110.8° | 106.4° |
| O4 | S | C4 | 105.4° | 106.4° |
| O4 | S | N1 | 106.1° | 106.4° |
| O1 | C10 | C11 | 122.6° | 120.1° |
| O1 | C10 | C9 | 117.8° | 120.1° |
| C4 | S | N1 | 105.4° | 107.2° |
| S | C4 | C3 | 120.3° | 120.0° |
| S | C4 | C5 | 119.4° | 120.1° |
| S | N1 | C7 | 124.1° | 120.0° |
| S | N1 | H1 | 105.7° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.1° |
| C4 | C3 | H12 | 119.9° | 120.0° |
| C4 | C5 | O2 | 118.2° | 120.0° |
| C4 | C5 | C6 | 119.2° | 119.9° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H11 | 120.1° | 120.0° |
| C2 | C3 | H12 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | H10 | 119.8° | 120.0° |
| C1 | C2 | H11 | 120.1° | 119.9° |
| O2 | C5 | C6 | 122.6° | 120.1° |
| C5 | O2 | C16 | 119.0° | 117.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| O2 | C16 | H17 | 109.5° | 109.5° |
| O2 | C16 | H18 | 109.4° | 109.4° |
| O2 | C16 | H19 | 109.4° | 109.5° |
| C11 | C10 | C9 | 119.6° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H14 | 119.9° | 120.0° |
| C10 | C9 | N2 | 122.5° | 120.1° |
| C10 | C9 | C14 | 119.5° | 119.8° |
| C11 | C12 | C13 | 120.9° | 120.2° |
| C12 | C11 | H14 | 119.9° | 120.0° |
| C11 | C12 | H15 | 119.6° | 119.9° |
| C7 | C8 | N2 | 105.5° | 105.9° |
| C8 | C7 | N1 | 129.8° | 126.8° |
| C8 | C7 | N4 | 106.1° | 106.4° |
| C7 | C8 | H5 | 127.2° | 127.0° |
| C8 | N2 | C9 | 132.9° | 126.0° |
| C8 | N2 | N3 | 106.6° | 108.1° |
| N2 | C8 | H5 | 127.3° | 127.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C6 | C1 | H10 | 119.8° | 120.0° |
| N1 | C7 | N4 | 118.6° | 126.8° |
| C7 | N1 | H1 | 105.7° | 120.0° |
| C7 | N4 | N3 | 108.4° | 109.1° |
| N2 | C9 | C14 | 118.0° | 120.1° |
| C9 | N2 | N3 | 120.4° | 125.9° |
| C9 | C14 | C13 | 120.9° | 120.0° |
| C9 | C14 | H16 | 119.6° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.2° |
| C12 | C13 | BR | 120.7° | 119.9° |
| C13 | C12 | H15 | 119.6° | 119.9° |
| N2 | N3 | N4 | 110.9° | 110.4° |
| C14 | C13 | BR | 120.4° | 119.9° |
| C13 | C14 | H16 | 119.6° | 120.1° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O1 | C10 | C11 | 20.6° | 0.1° |
| C15 | O1 | C10 | C9 | 160.1° | 179.7° |
| O1 | C15 | H7 | H8 | 120.0° | 120.0° |
| O1 | C15 | H7 | H9 | 120.0° | 119.9° |
| O1 | C15 | H8 | H9 | 120.0° | 120.0° |
| O3 | S | O4 | C4 | 126.3° | 122.9° |
| O3 | S | O4 | N1 | 122.1° | 123.0° |
| O3 | S | C4 | N1 | 122.2° | 113.6° |
| O3 | S | C4 | C3 | 131.0° | 1.8° |
| O3 | S | C4 | C5 | 51.4° | 177.9° |
| O3 | S | N1 | C7 | 30.3° | 49.5° |
| O3 | S | N1 | H1 | 91.6° | 130.2° |
| O4 | S | C4 | N1 | 112.0° | 113.5° |
| O4 | S | C4 | C3 | 5.2° | 131.1° |
| O4 | S | C4 | C5 | 177.2° | 49.2° |
| O4 | S | N1 | C7 | 154.3° | 177.5° |
| O4 | S | N1 | H1 | 32.3° | 2.7° |
| O1 | C10 | C11 | C9 | 179.3° | 179.8° |
| O1 | C10 | C11 | C12 | 179.9° | 179.7° |
| O1 | C10 | C9 | N2 | 0.1° | 0.2° |
| O1 | C10 | C9 | C14 | 179.4° | 179.7° |
| C10 | O1 | C15 | H7 | 180.0° | 59.9° |
| C10 | O1 | C15 | H8 | 60.0° | 180.0° |
| C10 | O1 | C15 | H9 | 60.0° | 60.0° |
| O1 | C10 | C11 | H14 | 0.0° | 0.3° |
| S | C4 | C3 | C5 | 177.6° | 179.7° |
| S | C4 | C3 | C2 | 178.9° | 179.7° |
| S | C4 | C5 | O2 | 0.7° | 0.3° |
| S | C4 | C5 | C6 | 178.6° | 179.7° |
| C4 | S | N1 | C7 | 94.2° | 64.0° |
| C4 | S | N1 | H1 | 143.8° | 116.2° |
| S | C4 | C3 | H12 | 1.1° | 0.3° |
| N1 | S | C4 | C3 | 106.9° | 115.4° |
| N1 | S | C4 | C5 | 70.7° | 64.4° |
| S | N1 | C7 | C8 | 46.7° | 174.8° |
| S | N1 | C7 | H1 | 122.0° | 179.8° |
| S | N1 | C7 | N4 | 163.2° | 5.1° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C4 | C5 | O2 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | H11 | 178.9° | 180.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C5 | O2 | C6 | 179.3° | 180.0° |
| C4 | C5 | O2 | C16 | 173.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C5 | C4 | C3 | H12 | 178.7° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C3 | C2 | C1 | H10 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.7° | 180.0° |
| C1 | C2 | C3 | H12 | 178.8° | 180.0° |
| O2 | C5 | C6 | C1 | 178.8° | 180.0° |
| O2 | C5 | C6 | H3 | 1.2° | 0.1° |
| C5 | O2 | C16 | H17 | 180.0° | 60.1° |
| C5 | O2 | C16 | H18 | 60.0° | 180.0° |
| C5 | O2 | C16 | H19 | 60.0° | 60.0° |
| C6 | C5 | O2 | C16 | 7.2° | 0.1° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | H10 | 179.7° | 180.0° |
| O2 | C16 | H17 | H18 | 120.0° | 119.9° |
| O2 | C16 | H17 | H19 | 120.0° | 120.1° |
| O2 | C16 | H18 | H19 | 120.0° | 120.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C11 | C10 | C9 | N2 | 179.3° | 180.0° |
| C11 | C10 | C9 | C14 | 1.3° | 0.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H15 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C9 | N2 | C8 | 1.5° | 180.0° |
| C10 | C9 | N2 | C14 | 179.5° | 180.0° |
| C10 | C9 | N2 | N3 | 178.2° | 0.0° |
| C10 | C9 | C14 | C13 | 2.3° | 0.0° |
| C9 | C10 | C11 | H14 | 179.3° | 180.0° |
| C10 | C9 | C14 | H16 | 177.7° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C11 | C12 | C13 | BR | 179.0° | 180.0° |
| C7 | C8 | N2 | H5 | 180.0° | 179.9° |
| C8 | C7 | N1 | N4 | 150.1° | 179.9° |
| C7 | C8 | N2 | C9 | 175.8° | 180.0° |
| C7 | C8 | N2 | N3 | 1.1° | 0.0° |
| C8 | C7 | N4 | N3 | 14.8° | 0.1° |
| C8 | C7 | N1 | H1 | 75.3° | 5.4° |
| N2 | C8 | C7 | N1 | 161.1° | 180.0° |
| N2 | C8 | C7 | N4 | 8.2° | 0.0° |
| C8 | N2 | C9 | N3 | 176.6° | 179.9° |
| C8 | N2 | C9 | C14 | 177.9° | 0.0° |
| C8 | N2 | N3 | N4 | 10.6° | 0.1° |
| C6 | C1 | C2 | H11 | 179.4° | 180.0° |
| N1 | C7 | N4 | N3 | 171.3° | 180.0° |
| N1 | C7 | C8 | H5 | 18.9° | 0.0° |
| C7 | N4 | N3 | N2 | 16.4° | 0.1° |
| N4 | C7 | N1 | H1 | 74.8° | 174.6° |
| N4 | C7 | C8 | H5 | 171.7° | 179.9° |
| C9 | N2 | N3 | N4 | 166.8° | 180.0° |
| N2 | C9 | C14 | C13 | 178.2° | 180.0° |
| C9 | N2 | C8 | H5 | 4.2° | 0.1° |
| N2 | C9 | C14 | H16 | 1.8° | 0.0° |
| C9 | C14 | C13 | C12 | 2.6° | 0.0° |
| C14 | C9 | N2 | N3 | 1.3° | 180.0° |
| C9 | C14 | C13 | H16 | 180.0° | 180.0° |
| C9 | C14 | C13 | BR | 179.6° | 180.0° |
| C12 | C13 | C14 | BR | 177.0° | 180.0° |
| C13 | C12 | C11 | H14 | 178.9° | 180.0° |
| C12 | C13 | C14 | H16 | 177.4° | 180.0° |
| N3 | N2 | C8 | H5 | 178.9° | 180.0° |
| C14 | C13 | C12 | H15 | 178.0° | 180.0° |
| BR | C13 | C12 | H15 | 1.0° | 0.0° |
| BR | C13 | C14 | H16 | 0.4° | 0.0° |
| H3 | C6 | C1 | H10 | 0.3° | 0.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | C2 | H11 | 0.6° | 0.0° |
| H11 | C2 | C3 | H12 | 1.1° | 0.0° |
| H14 | C11 | C12 | H15 | 1.1° | 0.0° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
