A1JJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | F1 | sing | 1.61Å | 1.55Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C20 | sing | 1.47Å | 1.45Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C1 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C1 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| N3 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.53Å | 1.51Å | |
| C19 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.46Å | 1.42Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| N4 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | C10 | 106.3° | 106.4° |
| O2 | S1 | O1 | 115.9° | 123.2° |
| O2 | S1 | F1 | 109.7° | 106.4° |
| C3 | C4 | C10 | 119.4° | 120.3° |
| C4 | C3 | C2 | 119.8° | 120.1° |
| C3 | C4 | H1 | 120.3° | 119.9° |
| C4 | C3 | H5 | 120.1° | 119.9° |
| C4 | C10 | S1 | 120.2° | 119.9° |
| C4 | C10 | C21 | 120.8° | 120.1° |
| C10 | C4 | H1 | 120.3° | 119.8° |
| C10 | S1 | O1 | 107.7° | 106.4° |
| C10 | S1 | F1 | 106.3° | 107.2° |
| S1 | C10 | C21 | 119.0° | 119.9° |
| O1 | S1 | F1 | 110.4° | 106.4° |
| C3 | C2 | C7 | 121.2° | 119.9° |
| C3 | C2 | H4 | 119.4° | 120.0° |
| C2 | C3 | H5 | 120.1° | 120.0° |
| C10 | C21 | C7 | 120.6° | 119.8° |
| C10 | C21 | H20 | 119.8° | 120.1° |
| C2 | C7 | C21 | 117.8° | 119.8° |
| C2 | C7 | C6 | 122.4° | 120.1° |
| C7 | C2 | H4 | 119.4° | 120.1° |
| C21 | C7 | C6 | 118.7° | 120.1° |
| C7 | C21 | H20 | 119.7° | 120.1° |
| C7 | C6 | C5 | 126.8° | 126.7° |
| C7 | C6 | C20 | 126.2° | 126.7° |
| C5 | C6 | C20 | 106.7° | 106.6° |
| C6 | C5 | N3 | 109.9° | 109.6° |
| C6 | C5 | H8 | 125.1° | 125.2° |
| C6 | C20 | C19 | 133.7° | 134.7° |
| C6 | C20 | C14 | 106.4° | 105.9° |
| C5 | N3 | C9 | 126.9° | 124.9° |
| C5 | N3 | C14 | 108.7° | 110.2° |
| N3 | C5 | H8 | 125.0° | 125.1° |
| C1 | C8 | C9 | 112.5° | 109.5° |
| C8 | C1 | C11 | 110.5° | 109.4° |
| C8 | C1 | H2 | 109.2° | 109.5° |
| C8 | C1 | H3 | 109.2° | 109.4° |
| C1 | C8 | H9 | 108.7° | 109.4° |
| C1 | C8 | H10 | 108.7° | 109.5° |
| C8 | C9 | N3 | 109.1° | 109.5° |
| C8 | C9 | C13 | 113.5° | 109.5° |
| C8 | C9 | H7 | 106.7° | 109.5° |
| C9 | C8 | H9 | 108.7° | 109.5° |
| C9 | C8 | H10 | 108.7° | 109.5° |
| C1 | C11 | C12 | 109.6° | 109.5° |
| C11 | C1 | H2 | 109.2° | 109.4° |
| C11 | C1 | H3 | 109.2° | 109.5° |
| C1 | C11 | H11 | 109.4° | 109.5° |
| C1 | C11 | H12 | 109.5° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C12 | C11 | H12 | 109.4° | 109.5° |
| C11 | C12 | H13 | 108.9° | 109.5° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C19 | C20 | C14 | 119.8° | 119.4° |
| C20 | C19 | N2 | 123.1° | 121.1° |
| C20 | C19 | H19 | 118.4° | 119.5° |
| C20 | C14 | N3 | 108.3° | 107.6° |
| C20 | C14 | C15 | 117.8° | 117.7° |
| C9 | N3 | C14 | 124.0° | 124.9° |
| N3 | C9 | C13 | 113.4° | 109.5° |
| N3 | C9 | H7 | 107.0° | 109.4° |
| N3 | C14 | C15 | 133.9° | 134.7° |
| C9 | C13 | C12 | 109.3° | 109.4° |
| C13 | C9 | H7 | 106.7° | 109.5° |
| C9 | C13 | H15 | 109.5° | 109.5° |
| C9 | C13 | H16 | 109.5° | 109.5° |
| C19 | N2 | C16 | 116.1° | 122.2° |
| N2 | C19 | H19 | 118.5° | 119.5° |
| C13 | C12 | H13 | 108.9° | 109.4° |
| C13 | C12 | H14 | 108.9° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.4° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C14 | C15 | C16 | 117.0° | 119.3° |
| C14 | C15 | C18 | 136.1° | 134.4° |
| N2 | C16 | C15 | 126.1° | 120.4° |
| N2 | C16 | N4 | 126.6° | 132.7° |
| C16 | C15 | C18 | 106.9° | 106.3° |
| C15 | C16 | N4 | 107.3° | 107.0° |
| C15 | C18 | C17 | 107.3° | 106.9° |
| C15 | C18 | H18 | 126.4° | 126.6° |
| C16 | N4 | C17 | 109.5° | 110.0° |
| C16 | N4 | H6 | 125.3° | 125.0° |
| C18 | C17 | N4 | 109.0° | 109.8° |
| C18 | C17 | H17 | 125.5° | 125.1° |
| C17 | C18 | H18 | 126.4° | 126.6° |
| C17 | N4 | H6 | 125.2° | 125.0° |
| N4 | C17 | H17 | 125.5° | 125.1° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | C10 | C4 | 57.7° | 42.9° |
| O2 | S1 | C10 | O1 | 124.8° | 132.9° |
| O2 | S1 | C10 | F1 | 116.8° | 113.5° |
| O2 | S1 | O1 | F1 | 125.4° | 123.0° |
| O2 | S1 | C10 | C21 | 121.6° | 137.0° |
| C3 | C4 | C10 | H1 | 180.0° | 179.8° |
| C3 | C4 | C10 | S1 | 177.5° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C10 | C21 | 3.2° | 0.1° |
| C4 | C3 | C2 | C7 | 4.1° | 0.1° |
| C4 | C3 | C2 | H4 | 175.9° | 179.9° |
| C4 | C10 | S1 | C21 | 179.3° | 179.9° |
| C4 | C10 | S1 | O1 | 177.5° | 90.0° |
| C4 | C10 | S1 | F1 | 59.1° | 156.4° |
| C10 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C10 | C21 | C7 | 0.1° | 0.1° |
| C10 | C4 | C3 | H5 | 178.8° | 180.0° |
| C4 | C10 | C21 | H20 | 179.9° | 180.0° |
| C10 | S1 | O1 | F1 | 115.7° | 114.1° |
| S1 | C10 | C21 | C7 | 179.2° | 180.0° |
| S1 | C10 | C4 | H1 | 2.5° | 0.2° |
| S1 | C10 | C21 | H20 | 0.8° | 0.1° |
| O1 | S1 | C10 | C21 | 3.2° | 90.1° |
| F1 | S1 | C10 | C21 | 121.6° | 23.5° |
| C3 | C2 | C7 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | C21 | 7.3° | 0.1° |
| C3 | C2 | C7 | C6 | 175.5° | 179.9° |
| C2 | C3 | C4 | H1 | 178.8° | 179.7° |
| C10 | C21 | C7 | C2 | 5.3° | 0.0° |
| C10 | C21 | C7 | H20 | 180.0° | 179.9° |
| C10 | C21 | C7 | C6 | 173.9° | 179.9° |
| C21 | C10 | C4 | H1 | 176.8° | 179.7° |
| C2 | C7 | C21 | C6 | 168.7° | 179.9° |
| C2 | C7 | C6 | C5 | 166.8° | 130.0° |
| C2 | C7 | C6 | C20 | 21.2° | 49.8° |
| C7 | C2 | C3 | H5 | 175.9° | 179.9° |
| C2 | C7 | C21 | H20 | 174.7° | 179.9° |
| C21 | C7 | C6 | C5 | 25.1° | 50.1° |
| C21 | C7 | C6 | C20 | 147.0° | 130.1° |
| C21 | C7 | C2 | H4 | 172.7° | 179.9° |
| C7 | C6 | C5 | C20 | 173.3° | 179.8° |
| C7 | C6 | C5 | N3 | 173.3° | 180.0° |
| C7 | C6 | C20 | C19 | 6.4° | 0.1° |
| C7 | C6 | C20 | C14 | 173.9° | 179.9° |
| C6 | C7 | C2 | H4 | 4.5° | 0.1° |
| C7 | C6 | C5 | H8 | 6.7° | 0.1° |
| C6 | C7 | C21 | H20 | 6.1° | 0.1° |
| C6 | C5 | N3 | H8 | 180.0° | 180.0° |
| C5 | C6 | C20 | C19 | 179.7° | 180.0° |
| C5 | C6 | C20 | C14 | 0.6° | 0.0° |
| C6 | C5 | N3 | C9 | 173.1° | 180.0° |
| C6 | C5 | N3 | C14 | 0.6° | 0.2° |
| C20 | C6 | C5 | N3 | 0.0° | 0.1° |
| C6 | C20 | C19 | C14 | 179.7° | 180.0° |
| C6 | C20 | C14 | N3 | 0.9° | 0.1° |
| C6 | C20 | C19 | N2 | 176.8° | 179.7° |
| C6 | C20 | C14 | C15 | 179.0° | 179.8° |
| C20 | C6 | C5 | H8 | 180.0° | 179.9° |
| C6 | C20 | C19 | H19 | 3.2° | 0.0° |
| C5 | N3 | C9 | C8 | 86.1° | 60.3° |
| C5 | N3 | C14 | C20 | 1.0° | 0.2° |
| C5 | N3 | C9 | C14 | 171.4° | 179.7° |
| C5 | N3 | C9 | C13 | 41.5° | 59.7° |
| C5 | N3 | C14 | C15 | 178.9° | 179.7° |
| C5 | N3 | C9 | H7 | 158.8° | 179.7° |
| C1 | C8 | C9 | H9 | 120.5° | 119.9° |
| C1 | C8 | C9 | H10 | 120.5° | 120.0° |
| C8 | C1 | C11 | H2 | 120.2° | 120.0° |
| C8 | C1 | C11 | H3 | 120.2° | 120.0° |
| C8 | C1 | C11 | C12 | 57.0° | 60.0° |
| C1 | C8 | C9 | N3 | 179.1° | 180.0° |
| C1 | C8 | C9 | C13 | 51.6° | 60.0° |
| C8 | C1 | H2 | H3 | 119.5° | 120.0° |
| C1 | C8 | C9 | H7 | 65.6° | 60.0° |
| C1 | C8 | H9 | H10 | 118.6° | 120.0° |
| C8 | C1 | C11 | H11 | 63.0° | 60.0° |
| C8 | C1 | C11 | H12 | 177.0° | 180.0° |
| C9 | C8 | C1 | C11 | 53.0° | 60.0° |
| C8 | C9 | N3 | C13 | 127.6° | 120.0° |
| C8 | C9 | N3 | H7 | 115.1° | 120.0° |
| C8 | C9 | N3 | C14 | 85.3° | 120.0° |
| C8 | C9 | C13 | H7 | 117.2° | 120.1° |
| C8 | C9 | C13 | C12 | 52.5° | 60.0° |
| C9 | C8 | C1 | H2 | 173.2° | 180.0° |
| C9 | C8 | C1 | H3 | 67.1° | 60.0° |
| C9 | C8 | H9 | H10 | 118.6° | 120.0° |
| C8 | C9 | C13 | H15 | 172.5° | 180.0° |
| C8 | C9 | C13 | H16 | 67.4° | 60.0° |
| C1 | C11 | C12 | H11 | 120.0° | 120.1° |
| C1 | C11 | C12 | H12 | 120.0° | 120.0° |
| C1 | C11 | C12 | C13 | 60.5° | 60.0° |
| C11 | C1 | H2 | H3 | 119.5° | 120.0° |
| C11 | C1 | C8 | H9 | 173.5° | 180.0° |
| C11 | C1 | C8 | H10 | 67.5° | 60.0° |
| C1 | C11 | H11 | H12 | 120.0° | 120.0° |
| C1 | C11 | C12 | H13 | 179.1° | 180.0° |
| C1 | C11 | C12 | H14 | 59.8° | 60.0° |
| C11 | C12 | C13 | C9 | 57.3° | 60.0° |
| C11 | C12 | C13 | H13 | 120.3° | 120.0° |
| C11 | C12 | C13 | H14 | 120.4° | 120.0° |
| C12 | C11 | C1 | H2 | 177.2° | 180.0° |
| C12 | C11 | C1 | H3 | 63.2° | 59.9° |
| C12 | C11 | H11 | H12 | 119.9° | 119.9° |
| C11 | C12 | H13 | H14 | 119.0° | 120.0° |
| C11 | C12 | C13 | H15 | 177.3° | 180.0° |
| C11 | C12 | C13 | H16 | 62.7° | 60.0° |
| C19 | C20 | C14 | N3 | 179.3° | 179.9° |
| C20 | C19 | N2 | H19 | 180.0° | 179.7° |
| C19 | C20 | C14 | C15 | 0.8° | 0.2° |
| C20 | C19 | N2 | C16 | 4.5° | 0.3° |
| C20 | C14 | N3 | C9 | 173.7° | 180.0° |
| C20 | C14 | N3 | C15 | 179.9° | 179.9° |
| C14 | C20 | C19 | N2 | 2.9° | 0.3° |
| C20 | C14 | C15 | C16 | 0.6° | 0.0° |
| C20 | C14 | C15 | C18 | 178.2° | 180.0° |
| C14 | C20 | C19 | H19 | 177.1° | 180.0° |
| N3 | C9 | C13 | H7 | 117.6° | 120.0° |
| N3 | C9 | C13 | C12 | 177.8° | 180.0° |
| C9 | N3 | C14 | C15 | 6.2° | 0.1° |
| C9 | N3 | C5 | H8 | 6.9° | 0.1° |
| N3 | C9 | C8 | H9 | 60.4° | 60.0° |
| N3 | C9 | C8 | H10 | 58.6° | 60.0° |
| N3 | C9 | C13 | H15 | 62.2° | 60.0° |
| N3 | C9 | C13 | H16 | 57.9° | 60.0° |
| C14 | N3 | C9 | C13 | 147.1° | 120.0° |
| N3 | C14 | C15 | C16 | 179.5° | 180.0° |
| N3 | C14 | C15 | C18 | 1.9° | 0.1° |
| C14 | N3 | C9 | H7 | 29.8° | 0.0° |
| C14 | N3 | C5 | H8 | 179.4° | 179.8° |
| C9 | C13 | C12 | H15 | 119.9° | 120.0° |
| C9 | C13 | C12 | H16 | 120.0° | 120.0° |
| C13 | C9 | C8 | H9 | 172.1° | 180.0° |
| C13 | C9 | C8 | H10 | 68.9° | 60.0° |
| C9 | C13 | C12 | H13 | 177.6° | 180.0° |
| C9 | C13 | C12 | H14 | 63.0° | 60.0° |
| C9 | C13 | H15 | H16 | 120.1° | 120.0° |
| C19 | N2 | C16 | C15 | 4.5° | 0.2° |
| C19 | N2 | C16 | N4 | 177.9° | 179.9° |
| C12 | C13 | C9 | H7 | 64.6° | 60.0° |
| C13 | C12 | C11 | H11 | 59.5° | 60.0° |
| C13 | C12 | C11 | H12 | 179.4° | 179.9° |
| C13 | C12 | H13 | H14 | 119.0° | 120.0° |
| C12 | C13 | H15 | H16 | 120.1° | 120.0° |
| C14 | C15 | C16 | N2 | 2.6° | 0.0° |
| C14 | C15 | C16 | C18 | 178.3° | 180.0° |
| C14 | C15 | C16 | N4 | 179.4° | 180.0° |
| C14 | C15 | C18 | C17 | 178.1° | 179.9° |
| C14 | C15 | C18 | H18 | 2.0° | 0.0° |
| N2 | C16 | C15 | N4 | 178.0° | 180.0° |
| N2 | C16 | C15 | C18 | 179.1° | 180.0° |
| N2 | C16 | N4 | C17 | 179.5° | 180.0° |
| N2 | C16 | N4 | H6 | 0.5° | 0.1° |
| C16 | N2 | C19 | H19 | 175.5° | 180.0° |
| C16 | C15 | C18 | C17 | 0.3° | 0.0° |
| C15 | C16 | N4 | C17 | 1.5° | 0.1° |
| C15 | C16 | N4 | H6 | 178.5° | 180.0° |
| C16 | C15 | C18 | H18 | 179.8° | 180.0° |
| C18 | C15 | C16 | N4 | 1.1° | 0.0° |
| C15 | C18 | C17 | H18 | 180.0° | 180.0° |
| C15 | C18 | C17 | N4 | 0.6° | 0.1° |
| C15 | C18 | C17 | H17 | 179.4° | 180.0° |
| C16 | N4 | C17 | C18 | 1.4° | 0.1° |
| C16 | N4 | C17 | H6 | 180.0° | 179.9° |
| C16 | N4 | C17 | H17 | 178.6° | 180.0° |
| C18 | C17 | N4 | H17 | 180.0° | 179.9° |
| C18 | C17 | N4 | H6 | 178.6° | 180.0° |
| N4 | C17 | C18 | H18 | 179.3° | 180.0° |
| H1 | C4 | C3 | H5 | 1.2° | 0.3° |
| H2 | C1 | C8 | H9 | 66.4° | 60.1° |
| H2 | C1 | C8 | H10 | 52.7° | 60.0° |
| H2 | C1 | C11 | H11 | 57.2° | 60.0° |
| H2 | C1 | C11 | H12 | 62.8° | 60.0° |
| H3 | C1 | C8 | H9 | 53.3° | 60.0° |
| H3 | C1 | C8 | H10 | 172.4° | 180.0° |
| H3 | C1 | C11 | H11 | 176.8° | 180.0° |
| H3 | C1 | C11 | H12 | 56.8° | 60.1° |
| H4 | C2 | C3 | H5 | 4.1° | 0.1° |
| H6 | N4 | C17 | H17 | 1.4° | 0.1° |
| H7 | C9 | C8 | H9 | 54.9° | 60.0° |
| H7 | C9 | C8 | H10 | 174.0° | 180.0° |
| H7 | C9 | C13 | H15 | 55.4° | 59.9° |
| H7 | C9 | C13 | H16 | 175.4° | 180.0° |
| H11 | C11 | C12 | H13 | 60.8° | 59.9° |
| H11 | C11 | C12 | H14 | 179.8° | 179.9° |
| H12 | C11 | C12 | H13 | 59.1° | 60.0° |
| H12 | C11 | C12 | H14 | 60.2° | 60.0° |
| H13 | C12 | C13 | H15 | 62.4° | 60.0° |
| H13 | C12 | C13 | H16 | 57.7° | 60.0° |
| H14 | C12 | C13 | H15 | 56.9° | 60.0° |
| H14 | C12 | C13 | H16 | 177.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.7° | 0.1° |
