1SK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C27 | sing | 1.40Å | 1.31Å | |
| F29 | C27 | sing | 1.40Å | 1.32Å | |
| C27 | F31 | sing | 1.40Å | 1.32Å | |
| C27 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | N23 | sing | 1.47Å | 1.46Å | |
| C22 | N23 | sing | 1.47Å | 1.45Å | |
| C22 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| CL28 | C19 | sing | 1.74Å | 1.79Å | |
| C25 | C24 | sing | 1.54Å | 1.52Å | |
| C24 | N23 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.45Å | |
| N14 | C4 | sing | 1.38Å | 1.34Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.48Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.42Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.50Å | |
| C6 | N3 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| O12 | C11 | doub | 1.21Å | 1.21Å | |
| C11 | N13 | sing | 1.35Å | 1.32Å | |
| N3 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C27 | F29 | 105.5° | 109.5° |
| F30 | C27 | F31 | 109.1° | 109.5° |
| F30 | C27 | C18 | 110.4° | 109.4° |
| F29 | C27 | F31 | 110.4° | 109.5° |
| F29 | C27 | C18 | 114.5° | 109.5° |
| F31 | C27 | C18 | 107.0° | 109.4° |
| C27 | C18 | C17 | 123.7° | 120.0° |
| C27 | C18 | C19 | 117.6° | 120.0° |
| C17 | C18 | C19 | 118.6° | 120.0° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H4 | 120.1° | 120.0° |
| C18 | C19 | CL28 | 116.0° | 120.0° |
| C18 | C19 | C20 | 122.5° | 120.0° |
| C10 | C9 | C8 | 121.1° | 121.1° |
| C9 | C10 | C5 | 119.0° | 120.0° |
| C9 | C10 | H2 | 120.5° | 120.0° |
| C10 | C9 | H17 | 119.4° | 119.4° |
| C9 | C8 | C7 | 119.6° | 120.7° |
| C9 | C8 | H1 | 120.2° | 119.6° |
| C8 | C9 | H17 | 119.4° | 119.5° |
| C17 | C16 | C15 | 118.1° | 120.0° |
| C17 | C16 | C21 | 121.0° | 120.0° |
| C16 | C17 | H4 | 120.1° | 120.0° |
| C25 | C26 | N23 | 87.2° | 88.0° |
| C26 | C25 | C24 | 86.0° | 83.6° |
| C25 | C26 | H11 | 114.7° | 113.5° |
| C25 | C26 | H12 | 114.7° | 113.5° |
| C26 | C25 | H14 | 114.9° | 114.2° |
| C26 | C25 | H15 | 115.0° | 114.2° |
| C26 | N23 | C22 | 112.0° | 111.0° |
| C26 | N23 | C24 | 90.6° | 87.8° |
| N23 | C26 | H11 | 114.7° | 113.4° |
| N23 | C26 | H12 | 114.7° | 113.5° |
| N23 | C22 | C15 | 104.1° | 109.5° |
| C22 | N23 | C24 | 109.8° | 111.0° |
| N23 | C22 | H7 | 110.8° | 109.5° |
| N23 | C22 | H8 | 110.8° | 109.4° |
| C22 | C15 | N14 | 110.4° | 109.5° |
| C22 | C15 | C16 | 111.2° | 109.4° |
| C22 | C15 | H3 | 109.0° | 109.5° |
| C15 | C22 | H7 | 110.8° | 109.5° |
| C15 | C22 | H8 | 110.8° | 109.5° |
| C10 | C5 | C4 | 120.4° | 122.0° |
| C10 | C5 | C6 | 120.4° | 119.8° |
| C5 | C10 | H2 | 120.5° | 120.0° |
| CL28 | C19 | C20 | 121.5° | 120.0° |
| C25 | C24 | N23 | 87.2° | 87.9° |
| C25 | C24 | H9 | 114.7° | 113.5° |
| C25 | C24 | H10 | 114.7° | 113.5° |
| C24 | C25 | H14 | 115.0° | 114.2° |
| C24 | C25 | H15 | 115.0° | 114.1° |
| N23 | C24 | H9 | 114.7° | 113.4° |
| N23 | C24 | H10 | 114.7° | 113.5° |
| C19 | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | H5 | 120.6° | 120.0° |
| C15 | N14 | C4 | 120.1° | 120.0° |
| N14 | C15 | C16 | 106.7° | 109.5° |
| N14 | C15 | H3 | 110.0° | 109.5° |
| C15 | N14 | H16 | 106.8° | 120.0° |
| N14 | C4 | C5 | 119.3° | 120.9° |
| N14 | C4 | N1 | 121.0° | 120.9° |
| C4 | N14 | H16 | 106.7° | 120.0° |
| C8 | C7 | C6 | 119.7° | 119.1° |
| C8 | C7 | C11 | 119.7° | 120.5° |
| C7 | C8 | H1 | 120.2° | 119.6° |
| C15 | C16 | C21 | 120.8° | 120.0° |
| C16 | C15 | H3 | 109.5° | 109.5° |
| C16 | C21 | C20 | 119.3° | 120.0° |
| C16 | C21 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.2° | 118.2° |
| C5 | C4 | N1 | 119.7° | 118.2° |
| C5 | C6 | C7 | 120.3° | 119.3° |
| C5 | C6 | N3 | 118.7° | 118.8° |
| C21 | C20 | H5 | 120.6° | 120.1° |
| C20 | C21 | H6 | 120.3° | 120.0° |
| C4 | N1 | C2 | 119.9° | 121.4° |
| C6 | C7 | C11 | 120.6° | 120.4° |
| C7 | C6 | N3 | 121.0° | 122.0° |
| C7 | C11 | O12 | 119.6° | 120.0° |
| C7 | C11 | N13 | 120.0° | 119.9° |
| C6 | N3 | C2 | 120.1° | 120.5° |
| N1 | C2 | N3 | 122.4° | 122.9° |
| N1 | C2 | H20 | 118.8° | 118.5° |
| O12 | C11 | N13 | 120.4° | 120.1° |
| C11 | N13 | H18 | 120.0° | 120.1° |
| C11 | N13 | H19 | 120.0° | 120.0° |
| N3 | C2 | H20 | 118.8° | 118.6° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 112.8° |
| H11 | C26 | H12 | 109.5° | 112.8° |
| H14 | C25 | H15 | 109.5° | 113.4° |
| H18 | N13 | H19 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C27 | F29 | F31 | 117.8° | 120.1° |
| F30 | C27 | F29 | C18 | 121.6° | 120.0° |
| F30 | C27 | F31 | C18 | 119.4° | 119.9° |
| F30 | C27 | C18 | C17 | 116.0° | 120.0° |
| F30 | C27 | C18 | C19 | 64.6° | 60.0° |
| F29 | C27 | F31 | C18 | 125.1° | 120.0° |
| F29 | C27 | C18 | C17 | 2.8° | 120.0° |
| F29 | C27 | C18 | C19 | 176.5° | 60.0° |
| F31 | C27 | C18 | C17 | 125.4° | 0.1° |
| F31 | C27 | C18 | C19 | 54.0° | 180.0° |
| C27 | C18 | C17 | C19 | 179.3° | 180.0° |
| C27 | C18 | C17 | C16 | 179.5° | 179.9° |
| C27 | C18 | C19 | CL28 | 0.5° | 0.0° |
| C27 | C18 | C19 | C20 | 179.8° | 180.0° |
| C27 | C18 | C17 | H4 | 0.5° | 0.3° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C17 | C18 | C19 | CL28 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C16 | C15 | 179.3° | 179.6° |
| C18 | C17 | C16 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | CL28 | C20 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.3° |
| C19 | C18 | C17 | H4 | 179.8° | 179.7° |
| C18 | C19 | C20 | H5 | 179.6° | 179.7° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C9 | C10 | C5 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C10 | C5 | C4 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.3° | 0.0° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.2° | 0.1° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | C11 | 179.0° | 180.0° |
| C8 | C9 | C10 | H2 | 179.8° | 180.0° |
| C17 | C16 | C15 | C22 | 86.1° | 100.1° |
| C17 | C16 | C15 | N14 | 34.4° | 140.0° |
| C17 | C16 | C15 | C21 | 179.4° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C15 | H3 | 153.4° | 19.9° |
| C17 | C16 | C21 | H6 | 179.9° | 179.5° |
| C25 | C26 | N23 | H11 | 116.0° | 114.8° |
| C25 | C26 | N23 | H12 | 116.0° | 114.8° |
| C25 | C26 | N23 | C22 | 134.5° | 138.7° |
| C26 | C25 | C24 | H14 | 115.7° | 113.6° |
| C26 | C25 | C24 | H15 | 115.7° | 113.7° |
| C25 | C26 | N23 | C24 | 22.9° | 27.0° |
| C26 | C25 | C24 | H9 | 137.9° | 88.7° |
| C26 | C25 | C24 | H10 | 94.0° | 140.8° |
| C25 | C26 | H11 | H12 | 130.6° | 130.8° |
| C26 | C25 | H14 | H15 | 131.2° | 133.1° |
| C26 | N23 | C22 | C24 | 99.0° | 96.0° |
| C26 | N23 | C22 | C15 | 179.2° | 94.0° |
| C26 | N23 | C22 | H7 | 61.7° | 25.9° |
| C26 | N23 | C22 | H8 | 60.0° | 146.0° |
| C26 | N23 | C24 | H9 | 138.8° | 87.7° |
| C26 | N23 | C24 | H10 | 93.2° | 141.8° |
| N23 | C26 | H11 | H12 | 130.6° | 130.8° |
| N23 | C26 | C25 | H14 | 93.8° | 139.7° |
| N23 | C26 | C25 | H15 | 137.6° | 87.6° |
| N23 | C22 | C15 | H7 | 119.1° | 120.0° |
| N23 | C22 | C15 | H8 | 119.1° | 120.0° |
| C22 | N23 | C24 | C25 | 136.5° | 138.7° |
| N23 | C22 | C15 | N14 | 88.2° | 55.0° |
| N23 | C22 | C15 | C16 | 153.5° | 175.0° |
| N23 | C22 | C15 | H3 | 32.7° | 65.0° |
| N23 | C22 | H7 | H8 | 122.5° | 120.0° |
| C22 | N23 | C24 | H9 | 107.6° | 24.0° |
| C22 | N23 | C24 | H10 | 20.5° | 106.4° |
| C22 | N23 | C26 | H11 | 18.5° | 106.5° |
| C22 | N23 | C26 | H12 | 109.4° | 23.9° |
| C15 | C22 | N23 | C24 | 81.8° | 170.0° |
| C22 | C15 | N14 | C16 | 121.0° | 119.9° |
| C22 | C15 | N14 | H3 | 120.3° | 120.0° |
| C22 | C15 | N14 | C4 | 130.7° | 85.0° |
| C22 | C15 | C16 | H3 | 120.5° | 120.0° |
| C22 | C15 | C16 | C21 | 94.5° | 80.1° |
| C15 | C22 | H7 | H8 | 122.5° | 120.0° |
| C22 | C15 | N14 | H16 | 9.3° | 95.0° |
| C10 | C5 | C4 | N14 | 0.3° | 0.0° |
| C10 | C5 | C4 | C6 | 179.8° | 180.0° |
| C10 | C5 | C4 | N1 | 179.5° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | C6 | N3 | 179.4° | 180.0° |
| C5 | C10 | C9 | H17 | 179.8° | 180.0° |
| CL28 | C19 | C20 | C21 | 179.9° | 179.8° |
| CL28 | C19 | C20 | H5 | 0.1° | 0.3° |
| C25 | C24 | N23 | H9 | 116.0° | 114.7° |
| C25 | C24 | N23 | H10 | 116.0° | 114.8° |
| C25 | C24 | H9 | H10 | 130.6° | 130.9° |
| C24 | C25 | C26 | H11 | 94.1° | 140.8° |
| C24 | C25 | C26 | H12 | 137.9° | 88.8° |
| C24 | C25 | H14 | H15 | 131.2° | 133.1° |
| C24 | N23 | C22 | H7 | 37.3° | 70.0° |
| C24 | N23 | C22 | H8 | 159.0° | 50.0° |
| N23 | C24 | H9 | H10 | 130.6° | 130.8° |
| C24 | N23 | C26 | H11 | 93.1° | 141.8° |
| C24 | N23 | C26 | H12 | 138.9° | 87.8° |
| N23 | C24 | C25 | H14 | 93.8° | 139.7° |
| N23 | C24 | C25 | H15 | 137.7° | 87.6° |
| C19 | C20 | C21 | C16 | 0.2° | 0.5° |
| C19 | C20 | C21 | H5 | 180.0° | 179.5° |
| C19 | C20 | C21 | H6 | 179.8° | 179.5° |
| C15 | N14 | C4 | H16 | 121.5° | 180.0° |
| N14 | C15 | C16 | H3 | 119.0° | 120.0° |
| N14 | C15 | C16 | C21 | 145.0° | 39.9° |
| C15 | N14 | C4 | C5 | 163.6° | 180.0° |
| C15 | N14 | C4 | N1 | 16.6° | 0.0° |
| N14 | C15 | C22 | H7 | 30.9° | 175.0° |
| N14 | C15 | C22 | H8 | 152.7° | 65.0° |
| C4 | N14 | C15 | C16 | 108.3° | 155.0° |
| N14 | C4 | C5 | N1 | 179.7° | 180.0° |
| N14 | C4 | C5 | C6 | 179.9° | 180.0° |
| N14 | C4 | N1 | C2 | 179.8° | 180.0° |
| C4 | N14 | C15 | H3 | 10.4° | 35.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | C11 | 178.7° | 180.0° |
| C8 | C7 | C6 | N3 | 179.7° | 180.0° |
| C8 | C7 | C11 | O12 | 5.7° | 180.0° |
| C8 | C7 | C11 | N13 | 176.8° | 0.0° |
| C7 | C8 | C9 | H17 | 179.9° | 180.0° |
| C15 | C16 | C21 | C20 | 179.3° | 179.4° |
| C15 | C16 | C17 | H4 | 0.7° | 0.1° |
| C15 | C16 | C21 | H6 | 0.7° | 0.6° |
| C16 | C15 | C22 | H7 | 87.3° | 65.0° |
| C16 | C15 | C22 | H8 | 34.4° | 55.0° |
| C16 | C15 | N14 | H16 | 130.2° | 25.0° |
| C16 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C16 | C15 | H3 | 26.0° | 159.9° |
| C21 | C16 | C17 | H4 | 179.9° | 180.0° |
| C16 | C21 | C20 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | N3 | 0.4° | 0.0° |
| C5 | C4 | N1 | C2 | 0.5° | 0.1° |
| C4 | C5 | C10 | H2 | 0.2° | 0.1° |
| C5 | C4 | N14 | H16 | 42.1° | 0.0° |
| C6 | C5 | C4 | N1 | 0.4° | 0.0° |
| C5 | C6 | C7 | N3 | 179.5° | 180.0° |
| C5 | C6 | C7 | C11 | 178.9° | 180.0° |
| C5 | C6 | N3 | C2 | 0.6° | 0.0° |
| C6 | C5 | C10 | H2 | 179.7° | 179.9° |
| C4 | N1 | C2 | N3 | 0.7° | 0.0° |
| N1 | C4 | N14 | H16 | 138.1° | 180.0° |
| C4 | N1 | C2 | H20 | 179.3° | 180.0° |
| C6 | C7 | C11 | O12 | 173.0° | 0.0° |
| C6 | C7 | C11 | N13 | 4.4° | 180.0° |
| C7 | C6 | N3 | C2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H1 | 179.7° | 180.0° |
| C11 | C7 | C6 | N3 | 1.6° | 0.0° |
| C7 | C11 | O12 | N13 | 177.4° | 180.0° |
| C11 | C7 | C8 | H1 | 1.0° | 0.0° |
| C7 | C11 | N13 | H18 | 177.4° | 0.0° |
| C7 | C11 | N13 | H19 | 2.5° | 180.0° |
| C6 | N3 | C2 | N1 | 0.7° | 0.0° |
| C6 | N3 | C2 | H20 | 179.3° | 180.0° |
| N1 | C2 | N3 | H20 | 180.0° | 180.0° |
| O12 | C11 | N13 | H18 | 0.0° | 179.9° |
| O12 | C11 | N13 | H19 | 180.0° | 0.0° |
| C11 | N13 | H18 | H19 | 180.0° | 180.0° |
| H1 | C8 | C9 | H17 | 0.0° | 0.0° |
| H2 | C10 | C9 | H17 | 0.3° | 0.1° |
| H3 | C15 | C22 | H7 | 151.9° | 55.0° |
| H3 | C15 | C22 | H8 | 86.4° | 175.0° |
| H3 | C15 | N14 | H16 | 111.0° | 145.0° |
| H5 | C20 | C21 | H6 | 0.2° | 0.0° |
| H9 | C24 | C25 | H14 | 22.2° | 24.9° |
| H9 | C24 | C25 | H15 | 106.3° | 157.6° |
| H10 | C24 | C25 | H14 | 150.3° | 105.6° |
| H10 | C24 | C25 | H15 | 21.7° | 27.1° |
| H11 | C26 | C25 | H14 | 150.2° | 105.6° |
| H11 | C26 | C25 | H15 | 21.6° | 27.1° |
| H12 | C26 | C25 | H14 | 22.2° | 24.9° |
| H12 | C26 | C25 | H15 | 106.4° | 157.6° |
