324
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S22 | doub | 1.42Å | 1.43Å | |
| S22 | O23 | doub | 1.42Å | 1.43Å | |
| S22 | C25 | sing | 1.81Å | 1.65Å | |
| S22 | N21 | sing | 1.66Å | 1.60Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.49Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| N21 | C17 | sing | 1.40Å | 1.36Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.39Å | 1.48Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | F20 | sing | 1.35Å | 1.36Å | |
| C18 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | F19 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | O12 | doub | 1.22Å | 1.22Å | |
| C11 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C2 | sing | 1.47Å | 1.46Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | CL10 | sing | 1.74Å | 1.70Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S22 | O23 | 111.8° | 121.1° |
| O24 | S22 | C25 | 109.1° | 110.5° |
| O24 | S22 | N21 | 109.5° | 104.3° |
| O23 | S22 | C25 | 110.6° | 110.5° |
| O23 | S22 | N21 | 106.3° | 104.3° |
| C25 | S22 | N21 | 109.4° | 104.4° |
| S22 | C25 | C26 | 111.0° | 109.5° |
| S22 | C25 | H25 | 109.0° | 109.5° |
| S22 | C25 | H25A | 108.6° | 109.5° |
| S22 | N21 | C17 | 120.8° | 120.0° |
| S22 | N21 | HN21 | 105.9° | 119.9° |
| C26 | C25 | H25 | 109.0° | 109.5° |
| C26 | C25 | H25A | 108.6° | 109.5° |
| C25 | C26 | C27 | 107.6° | 109.5° |
| C25 | C26 | H26 | 110.1° | 109.5° |
| C25 | C26 | H26A | 110.5° | 109.5° |
| H25 | C25 | H25A | 110.7° | 109.5° |
| C27 | C26 | H26 | 110.1° | 109.5° |
| C27 | C26 | H26A | 110.5° | 109.5° |
| C26 | C27 | H27 | 109.5° | 109.5° |
| C26 | C27 | H27A | 109.5° | 109.5° |
| C26 | C27 | H27B | 109.4° | 109.5° |
| H26 | C26 | H26A | 108.0° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
| C17 | N21 | HN21 | 105.8° | 120.1° |
| N21 | C17 | C18 | 120.0° | 119.9° |
| N21 | C17 | C16 | 120.8° | 120.0° |
| C18 | C17 | C16 | 119.2° | 120.1° |
| C17 | C18 | F20 | 123.5° | 120.1° |
| C17 | C18 | C13 | 116.1° | 119.7° |
| C17 | C16 | C15 | 124.0° | 120.3° |
| C17 | C16 | H16 | 118.0° | 119.9° |
| F20 | C18 | C13 | 120.4° | 120.2° |
| C18 | C13 | C14 | 120.1° | 119.7° |
| C18 | C13 | C11 | 119.3° | 120.1° |
| C15 | C16 | H16 | 118.0° | 119.8° |
| C16 | C15 | C14 | 121.1° | 120.3° |
| C16 | C15 | H15 | 119.4° | 119.9° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| C15 | C14 | F19 | 118.3° | 120.0° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| F19 | C14 | C13 | 122.3° | 120.0° |
| C14 | C13 | C11 | 120.6° | 120.2° |
| C13 | C11 | O12 | 118.0° | 120.0° |
| C13 | C11 | C9 | 115.0° | 120.0° |
| O12 | C11 | C9 | 127.0° | 120.0° |
| C11 | C9 | C8 | 133.0° | 126.8° |
| C11 | C9 | C2 | 120.3° | 126.8° |
| C8 | C9 | C2 | 106.6° | 106.3° |
| C9 | C8 | N7 | 110.3° | 109.7° |
| C9 | C8 | H8 | 124.8° | 125.1° |
| C9 | C2 | C1 | 132.8° | 134.3° |
| C9 | C2 | C3 | 104.9° | 106.0° |
| N7 | C8 | H8 | 124.8° | 125.1° |
| C8 | N7 | C3 | 108.3° | 110.6° |
| C8 | N7 | H14 | 125.8° | 124.7° |
| C1 | C2 | C3 | 122.3° | 119.6° |
| C2 | C1 | C6 | 115.5° | 118.0° |
| C2 | C1 | H1 | 122.2° | 120.9° |
| C2 | C3 | N7 | 109.9° | 107.3° |
| C2 | C3 | N4 | 120.6° | 119.7° |
| C6 | C1 | H1 | 122.3° | 121.0° |
| C1 | C6 | C5 | 122.0° | 119.3° |
| C1 | C6 | CL10 | 114.1° | 120.3° |
| N7 | C3 | N4 | 129.5° | 132.9° |
| C3 | N7 | H14 | 125.9° | 124.8° |
| C3 | N4 | C5 | 117.8° | 121.7° |
| N4 | C5 | C6 | 121.8° | 121.5° |
| N4 | C5 | H5 | 119.1° | 119.3° |
| C6 | C5 | H5 | 119.1° | 119.2° |
| C5 | C6 | CL10 | 123.9° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S22 | O23 | C25 | 121.8° | 131.5° |
| O24 | S22 | O23 | N21 | 119.5° | 116.8° |
| O24 | S22 | C25 | N21 | 119.9° | 111.6° |
| O24 | S22 | C25 | C26 | 122.3° | 68.4° |
| O24 | S22 | C25 | H25 | 2.3° | 51.6° |
| O24 | S22 | C25 | H25A | 118.3° | 171.6° |
| O24 | S22 | N21 | C17 | 63.9° | 56.1° |
| O24 | S22 | N21 | HN21 | 56.1° | 123.9° |
| O23 | S22 | C25 | N21 | 116.8° | 111.7° |
| O23 | S22 | C25 | C26 | 1.0° | 68.4° |
| O23 | S22 | C25 | H25 | 121.0° | 171.6° |
| O23 | S22 | C25 | H25A | 118.3° | 51.6° |
| O23 | S22 | N21 | C17 | 175.2° | 176.0° |
| O23 | S22 | N21 | HN21 | 64.8° | 4.0° |
| S22 | C25 | C26 | H25 | 120.0° | 120.0° |
| S22 | C25 | C26 | H25A | 119.3° | 120.0° |
| S22 | C25 | H25 | H25A | 119.4° | 120.0° |
| S22 | C25 | C26 | C27 | 82.8° | 180.0° |
| S22 | C25 | C26 | H26 | 157.2° | 60.0° |
| S22 | C25 | C26 | H26A | 38.0° | 60.0° |
| C25 | S22 | N21 | C17 | 55.7° | 59.9° |
| C25 | S22 | N21 | HN21 | 175.7° | 120.1° |
| N21 | S22 | C25 | C26 | 117.8° | 180.0° |
| N21 | S22 | C25 | H25 | 122.2° | 60.0° |
| N21 | S22 | C25 | H25A | 1.5° | 60.0° |
| S22 | N21 | C17 | HN21 | 120.0° | 180.0° |
| S22 | N21 | C17 | C18 | 177.9° | 144.3° |
| S22 | N21 | C17 | C16 | 2.7° | 35.5° |
| C26 | C25 | H25 | H25A | 119.4° | 120.0° |
| C25 | C26 | C27 | H26 | 120.0° | 120.0° |
| C25 | C26 | C27 | H26A | 120.7° | 120.0° |
| C25 | C26 | H26 | H26A | 120.8° | 120.0° |
| C25 | C26 | C27 | H27 | 127.0° | 60.0° |
| C25 | C26 | C27 | H27A | 113.1° | 60.0° |
| C25 | C26 | C27 | H27B | 7.0° | 180.0° |
| H25 | C25 | C26 | C27 | 37.3° | 60.0° |
| H25 | C25 | C26 | H26 | 82.8° | 180.0° |
| H25 | C25 | C26 | H26A | 158.0° | 60.0° |
| H25A | C25 | C26 | C27 | 157.9° | 60.0° |
| H25A | C25 | C26 | H26 | 37.9° | 60.0° |
| H25A | C25 | C26 | H26A | 81.4° | 180.0° |
| C27 | C26 | H26 | H26A | 120.7° | 120.0° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 120.0° |
| C26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 6.9° | 180.0° |
| H26 | C26 | C27 | H27A | 126.9° | 60.0° |
| H26 | C26 | C27 | H27B | 113.0° | 60.0° |
| H26A | C26 | C27 | H27 | 112.3° | 60.0° |
| H26A | C26 | C27 | H27A | 7.7° | 180.0° |
| H26A | C26 | C27 | H27B | 127.7° | 60.1° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| N21 | C17 | C18 | C16 | 179.4° | 179.7° |
| N21 | C17 | C18 | F20 | 0.3° | 0.1° |
| N21 | C17 | C18 | C13 | 179.7° | 180.0° |
| N21 | C17 | C16 | C15 | 179.3° | 179.9° |
| N21 | C17 | C16 | H16 | 0.6° | 0.0° |
| HN21 | N21 | C17 | C18 | 62.0° | 35.8° |
| HN21 | N21 | C17 | C16 | 117.3° | 144.5° |
| C17 | C18 | F20 | C13 | 179.3° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.2° |
| C18 | C17 | C16 | H16 | 180.0° | 179.8° |
| C17 | C18 | C13 | C14 | 0.7° | 0.0° |
| C17 | C18 | C13 | C11 | 179.7° | 180.0° |
| C16 | C17 | C18 | F20 | 179.1° | 179.7° |
| C16 | C17 | C18 | C13 | 0.3° | 0.2° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.1° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| F20 | C18 | C13 | C14 | 178.7° | 179.9° |
| F20 | C18 | C13 | C11 | 0.4° | 0.1° |
| C18 | C13 | C14 | C15 | 0.9° | 0.3° |
| C18 | C13 | C14 | F19 | 179.5° | 180.0° |
| C18 | C13 | C14 | C11 | 179.0° | 180.0° |
| C18 | C13 | C11 | O12 | 67.8° | 95.0° |
| C18 | C13 | C11 | C9 | 111.5° | 85.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | F19 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.3° |
| H16 | C16 | C15 | C14 | 179.9° | 179.9° |
| H16 | C16 | C15 | H15 | 0.2° | 0.0° |
| C15 | C14 | F19 | C13 | 179.7° | 179.7° |
| C15 | C14 | C13 | C11 | 179.9° | 179.7° |
| H15 | C15 | C14 | F19 | 0.3° | 0.0° |
| H15 | C15 | C14 | C13 | 179.4° | 179.7° |
| F19 | C14 | C13 | C11 | 0.4° | 0.0° |
| C14 | C13 | C11 | O12 | 113.2° | 85.0° |
| C14 | C13 | C11 | C9 | 67.6° | 94.9° |
| C13 | C11 | O12 | C9 | 179.1° | 179.9° |
| C13 | C11 | C9 | C8 | 0.7° | 5.0° |
| C13 | C11 | C9 | C2 | 179.8° | 174.7° |
| O12 | C11 | C9 | C8 | 178.4° | 175.0° |
| O12 | C11 | C9 | C2 | 0.7° | 5.4° |
| C11 | C9 | C8 | C2 | 179.2° | 179.7° |
| C11 | C9 | C8 | N7 | 179.5° | 180.0° |
| C11 | C9 | C8 | H8 | 0.5° | 0.1° |
| C11 | C9 | C2 | C1 | 1.1° | 0.1° |
| C11 | C9 | C2 | C3 | 179.8° | 180.0° |
| C9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C2 | C1 | 179.6° | 179.8° |
| C8 | C9 | C2 | C3 | 0.4° | 0.3° |
| C9 | C8 | N7 | C3 | 0.0° | 0.2° |
| C9 | C8 | N7 | H14 | 180.0° | 180.0° |
| C2 | C9 | C8 | N7 | 0.3° | 0.3° |
| C2 | C9 | C8 | H8 | 179.8° | 179.8° |
| C9 | C2 | C1 | C3 | 179.0° | 179.9° |
| C9 | C2 | C1 | C6 | 178.8° | 180.0° |
| C9 | C2 | C1 | H1 | 1.2° | 0.1° |
| C9 | C2 | C3 | N7 | 0.4° | 0.2° |
| C9 | C2 | C3 | N4 | 179.3° | 180.0° |
| C8 | N7 | C3 | C2 | 0.3° | 0.0° |
| C8 | N7 | C3 | H14 | 180.0° | 179.9° |
| C8 | N7 | C3 | N4 | 179.4° | 179.8° |
| H8 | C8 | N7 | C3 | 180.0° | 179.9° |
| H8 | C8 | N7 | H14 | 0.0° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N7 | 179.7° | 179.9° |
| C1 | C2 | C3 | N4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | CL10 | 179.5° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | N7 | N4 | 179.7° | 179.8° |
| C2 | C3 | N4 | C5 | 0.1° | 0.0° |
| C2 | C3 | N7 | H14 | 179.7° | 179.8° |
| C1 | C6 | C5 | N4 | 0.8° | 0.0° |
| C1 | C6 | C5 | CL10 | 178.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| H1 | C1 | C6 | C5 | 179.4° | 179.9° |
| H1 | C1 | C6 | CL10 | 0.5° | 0.0° |
| N7 | C3 | N4 | C5 | 179.8° | 179.7° |
| C3 | N4 | C5 | C6 | 0.5° | 0.1° |
| C3 | N4 | C5 | H5 | 179.5° | 179.9° |
| N4 | C3 | N7 | H14 | 0.6° | 0.1° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | CL10 | 179.6° | 180.0° |
| H5 | C5 | C6 | CL10 | 0.4° | 0.1° |
