SJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C15 | sing | 1.74Å | 1.73Å | |
| F | C23 | sing | 1.35Å | 1.31Å | |
| C23 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C24 | doub | 1.22Å | 1.19Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| O2 | C24 | sing | 1.35Å | 1.39Å | |
| C24 | C18 | sing | 1.47Å | 1.51Å | |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | N2 | sing | 1.47Å | 1.45Å | |
| C18 | N2 | sing | 1.38Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| C17 | C13 | sing | 1.42Å | 1.44Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C15 | C23 | 118.8° | 120.0° |
| CL | C15 | C8 | 119.2° | 120.0° |
| F | C23 | C15 | 118.7° | 120.0° |
| F | C23 | C21 | 120.6° | 120.1° |
| C15 | C23 | C21 | 120.8° | 119.9° |
| C23 | C15 | C8 | 122.0° | 120.0° |
| C23 | C21 | C20 | 118.2° | 120.1° |
| C23 | C21 | H12 | 120.9° | 120.0° |
| C15 | C8 | C22 | 117.5° | 120.0° |
| C15 | C8 | H16 | 121.2° | 120.0° |
| O3 | C24 | O2 | 118.9° | 120.1° |
| O3 | C24 | C18 | 121.7° | 120.0° |
| C21 | C20 | C22 | 120.2° | 120.0° |
| C21 | C20 | C19 | 121.6° | 120.0° |
| C20 | C21 | H12 | 120.9° | 120.0° |
| C8 | C22 | C20 | 121.3° | 120.0° |
| C8 | C22 | H13 | 119.4° | 120.0° |
| C22 | C8 | H16 | 121.2° | 120.0° |
| O2 | C24 | C18 | 119.4° | 120.0° |
| C24 | O2 | H18 | 109.5° | 117.0° |
| C24 | C18 | N2 | 125.5° | 125.5° |
| C24 | C18 | C17 | 125.6° | 125.4° |
| C22 | C20 | C19 | 118.2° | 119.9° |
| C20 | C22 | H13 | 119.4° | 120.0° |
| C20 | C19 | N2 | 113.6° | 109.5° |
| C20 | C19 | H10 | 108.4° | 109.4° |
| C20 | C19 | H11 | 108.4° | 109.5° |
| C19 | N2 | C18 | 125.1° | 125.5° |
| C19 | N2 | C14 | 123.3° | 125.6° |
| N2 | C19 | H10 | 108.4° | 109.5° |
| N2 | C19 | H11 | 108.4° | 109.5° |
| N2 | C18 | C17 | 108.8° | 109.1° |
| C18 | N2 | C14 | 111.6° | 108.9° |
| C18 | C17 | C13 | 105.1° | 107.6° |
| C18 | C17 | H9 | 127.5° | 126.2° |
| N2 | C14 | C13 | 108.2° | 107.3° |
| N2 | C14 | C16 | 130.9° | 132.9° |
| C17 | C13 | C14 | 106.3° | 107.0° |
| C17 | C13 | C12 | 134.8° | 133.3° |
| C13 | C17 | H9 | 127.5° | 126.2° |
| C13 | C14 | C16 | 120.9° | 119.7° |
| C14 | C13 | C12 | 118.9° | 119.7° |
| C14 | C16 | C11 | 120.2° | 120.3° |
| C14 | C16 | H8 | 119.9° | 119.8° |
| C13 | C12 | C10 | 119.8° | 119.4° |
| C13 | C12 | H7 | 120.1° | 120.2° |
| C16 | C11 | C10 | 118.9° | 120.7° |
| C16 | C11 | H6 | 120.6° | 119.7° |
| C11 | C16 | H8 | 119.9° | 119.9° |
| C12 | C10 | C11 | 121.1° | 120.2° |
| C12 | C10 | C9 | 119.1° | 119.9° |
| C10 | C12 | H7 | 120.1° | 120.3° |
| C11 | C10 | C9 | 119.5° | 119.9° |
| C10 | C11 | H6 | 120.6° | 119.7° |
| C10 | C9 | N1 | 115.7° | 120.0° |
| C10 | C9 | O1 | 121.2° | 119.9° |
| C6 | C5 | C3 | 121.1° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | H4 | 119.4° | 120.0° |
| C5 | C6 | H5 | 120.8° | 120.0° |
| C5 | C3 | C1 | 119.8° | 120.0° |
| C3 | C5 | H4 | 119.5° | 120.0° |
| C5 | C3 | H14 | 120.1° | 120.1° |
| C6 | C7 | C2 | 121.0° | 120.0° |
| C7 | C6 | H5 | 120.8° | 120.0° |
| C6 | C7 | H15 | 119.4° | 120.0° |
| C3 | C1 | C2 | 119.9° | 120.0° |
| C3 | C1 | C4 | 120.5° | 120.0° |
| C1 | C3 | H14 | 120.1° | 120.0° |
| C9 | N1 | C4 | 119.9° | 120.0° |
| N1 | C9 | O1 | 123.0° | 120.0° |
| C9 | N1 | H17 | 120.0° | 120.0° |
| N1 | C4 | C1 | 111.4° | 109.5° |
| N1 | C4 | H2 | 109.0° | 109.5° |
| N1 | C4 | H3 | 109.0° | 109.4° |
| C4 | N1 | H17 | 120.0° | 119.9° |
| C7 | C2 | C1 | 119.7° | 120.0° |
| C7 | C2 | H1 | 120.1° | 120.0° |
| C2 | C7 | H15 | 119.5° | 120.0° |
| C2 | C1 | C4 | 119.6° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C1 | C4 | H2 | 109.0° | 109.5° |
| C1 | C4 | H3 | 109.0° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C15 | C23 | F | 1.0° | 0.3° |
| CL | C15 | C23 | C8 | 179.8° | 179.7° |
| CL | C15 | C23 | C21 | 179.0° | 179.7° |
| CL | C15 | C8 | C22 | 178.9° | 179.7° |
| CL | C15 | C8 | H16 | 1.1° | 0.2° |
| F | C23 | C15 | C21 | 180.0° | 179.9° |
| F | C23 | C15 | C8 | 179.2° | 180.0° |
| F | C23 | C21 | C20 | 179.7° | 180.0° |
| F | C23 | C21 | H12 | 0.3° | 0.0° |
| C15 | C23 | C21 | C20 | 0.3° | 0.1° |
| C23 | C15 | C8 | C22 | 0.9° | 0.1° |
| C15 | C23 | C21 | H12 | 179.7° | 179.9° |
| C23 | C15 | C8 | H16 | 179.1° | 180.0° |
| C21 | C23 | C15 | C8 | 0.8° | 0.1° |
| C23 | C21 | C20 | H12 | 180.0° | 180.0° |
| C23 | C21 | C20 | C22 | 1.2° | 0.0° |
| C23 | C21 | C20 | C19 | 180.0° | 179.9° |
| C15 | C8 | C22 | H16 | 180.0° | 179.9° |
| C15 | C8 | C22 | C20 | 0.0° | 0.0° |
| C15 | C8 | C22 | H13 | 180.0° | 180.0° |
| O3 | C24 | O2 | C18 | 179.4° | 180.0° |
| O3 | C24 | C18 | N2 | 20.0° | 180.0° |
| O3 | C24 | C18 | C17 | 162.4° | 0.0° |
| O3 | C24 | O2 | H18 | 0.0° | 0.0° |
| C21 | C20 | C22 | C8 | 1.1° | 0.0° |
| C21 | C20 | C22 | C19 | 178.8° | 179.9° |
| C21 | C20 | C19 | N2 | 40.2° | 90.0° |
| C21 | C20 | C19 | H10 | 80.4° | 30.0° |
| C21 | C20 | C19 | H11 | 160.8° | 150.0° |
| C21 | C20 | C22 | H13 | 178.9° | 180.0° |
| C8 | C22 | C20 | H13 | 180.0° | 180.0° |
| C8 | C22 | C20 | C19 | 179.9° | 180.0° |
| O2 | C24 | C18 | N2 | 160.7° | 0.0° |
| O2 | C24 | C18 | C17 | 17.0° | 180.0° |
| C24 | C18 | N2 | C19 | 0.1° | 0.0° |
| C24 | C18 | N2 | C17 | 177.9° | 180.0° |
| C24 | C18 | N2 | C14 | 179.9° | 180.0° |
| C24 | C18 | C17 | C13 | 179.9° | 180.0° |
| C24 | C18 | C17 | H9 | 0.1° | 0.0° |
| C18 | C24 | O2 | H18 | 179.4° | 180.0° |
| C22 | C20 | C19 | N2 | 138.6° | 90.0° |
| C22 | C20 | C19 | H10 | 100.8° | 150.0° |
| C22 | C20 | C19 | H11 | 18.0° | 30.0° |
| C22 | C20 | C21 | H12 | 178.8° | 180.0° |
| C20 | C22 | C8 | H16 | 180.0° | 179.9° |
| C20 | C19 | N2 | H10 | 120.6° | 120.0° |
| C20 | C19 | N2 | H11 | 120.6° | 120.0° |
| C20 | C19 | N2 | C18 | 98.3° | 90.0° |
| C20 | C19 | N2 | C14 | 81.7° | 90.1° |
| C20 | C19 | H10 | H11 | 118.1° | 120.0° |
| C19 | C20 | C21 | H12 | 0.0° | 0.1° |
| C19 | C20 | C22 | H13 | 0.1° | 0.0° |
| C19 | N2 | C18 | C14 | 180.0° | 179.9° |
| C19 | N2 | C18 | C17 | 178.1° | 180.0° |
| C19 | N2 | C14 | C13 | 179.0° | 180.0° |
| C19 | N2 | C14 | C16 | 1.1° | 0.3° |
| N2 | C19 | H10 | H11 | 118.1° | 120.0° |
| N2 | C18 | C17 | C13 | 2.0° | 0.0° |
| C18 | N2 | C14 | C13 | 1.0° | 0.0° |
| C18 | N2 | C14 | C16 | 178.9° | 179.7° |
| N2 | C18 | C17 | H9 | 178.0° | 180.0° |
| C18 | N2 | C19 | H10 | 22.3° | 30.0° |
| C18 | N2 | C19 | H11 | 141.1° | 150.0° |
| C17 | C18 | N2 | C14 | 1.9° | 0.0° |
| C18 | C17 | C13 | H9 | 180.0° | 180.0° |
| C18 | C17 | C13 | C14 | 1.4° | 0.0° |
| C18 | C17 | C13 | C12 | 179.8° | 180.0° |
| N2 | C14 | C13 | C17 | 0.3° | 0.0° |
| N2 | C14 | C13 | C16 | 179.9° | 179.8° |
| N2 | C14 | C13 | C12 | 179.0° | 180.0° |
| N2 | C14 | C16 | C11 | 179.8° | 180.0° |
| N2 | C14 | C16 | H8 | 0.2° | 0.4° |
| C14 | N2 | C19 | H10 | 157.7° | 150.0° |
| C14 | N2 | C19 | H11 | 38.9° | 29.9° |
| C17 | C13 | C14 | C12 | 178.7° | 180.0° |
| C17 | C13 | C14 | C16 | 179.8° | 179.7° |
| C17 | C13 | C12 | C10 | 178.6° | 180.0° |
| C17 | C13 | C12 | H7 | 1.4° | 0.0° |
| C13 | C14 | C16 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | C10 | 0.3° | 0.0° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C13 | C14 | C16 | H8 | 179.9° | 180.0° |
| C14 | C13 | C17 | H9 | 178.6° | 179.9° |
| C16 | C14 | C13 | C12 | 1.1° | 0.3° |
| C14 | C16 | C11 | H8 | 180.0° | 179.6° |
| C14 | C16 | C11 | C10 | 2.0° | 0.1° |
| C14 | C16 | C11 | H6 | 178.0° | 180.0° |
| C13 | C12 | C10 | H7 | 180.0° | 180.0° |
| C13 | C12 | C10 | C11 | 1.7° | 0.3° |
| C13 | C12 | C10 | C9 | 176.0° | 180.0° |
| C12 | C13 | C17 | H9 | 0.2° | 0.0° |
| C16 | C11 | C10 | C12 | 2.8° | 0.2° |
| C16 | C11 | C10 | H6 | 180.0° | 179.9° |
| C16 | C11 | C10 | C9 | 177.1° | 179.9° |
| C12 | C10 | C11 | C9 | 174.3° | 179.7° |
| C12 | C10 | C9 | N1 | 30.3° | 179.7° |
| C12 | C10 | C9 | O1 | 154.2° | 0.3° |
| C12 | C10 | C11 | H6 | 177.2° | 179.7° |
| C11 | C10 | C9 | N1 | 144.0° | 0.0° |
| C11 | C10 | C9 | O1 | 31.4° | 180.0° |
| C11 | C10 | C12 | H7 | 178.3° | 179.7° |
| C10 | C11 | C16 | H8 | 178.0° | 179.7° |
| C10 | C9 | N1 | O1 | 175.3° | 180.0° |
| C10 | C9 | N1 | C4 | 164.3° | 180.0° |
| C9 | C10 | C11 | H6 | 2.9° | 0.0° |
| C9 | C10 | C12 | H7 | 4.0° | 0.0° |
| C10 | C9 | N1 | H17 | 15.7° | 0.0° |
| C6 | C5 | C3 | H4 | 180.0° | 179.2° |
| C5 | C6 | C7 | H5 | 180.0° | 179.2° |
| C6 | C5 | C3 | C1 | 0.1° | 0.6° |
| C5 | C6 | C7 | C2 | 0.1° | 0.6° |
| C6 | C5 | C3 | H14 | 179.9° | 179.4° |
| C5 | C6 | C7 | H15 | 179.9° | 180.0° |
| C3 | C5 | C6 | C7 | 0.1° | 0.8° |
| C5 | C3 | C1 | H14 | 180.0° | 180.0° |
| C5 | C3 | C1 | C2 | 0.3° | 0.0° |
| C5 | C3 | C1 | C4 | 179.7° | 179.7° |
| C3 | C5 | C6 | H5 | 179.9° | 180.0° |
| C6 | C7 | C2 | H15 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 0.1° | 0.0° |
| C6 | C7 | C2 | H1 | 179.9° | 180.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C3 | C1 | C4 | N1 | 39.3° | 89.7° |
| C3 | C1 | C2 | C7 | 0.3° | 0.3° |
| C3 | C1 | C2 | C4 | 179.9° | 179.7° |
| C3 | C1 | C2 | H1 | 179.7° | 179.7° |
| C3 | C1 | C4 | H2 | 159.5° | 30.3° |
| C3 | C1 | C4 | H3 | 81.1° | 150.3° |
| C1 | C3 | C5 | H4 | 179.9° | 179.7° |
| C9 | N1 | C4 | H17 | 180.0° | 179.9° |
| C9 | N1 | C4 | C1 | 96.3° | 180.0° |
| C9 | N1 | C4 | H2 | 143.4° | 60.0° |
| C9 | N1 | C4 | H3 | 24.0° | 59.9° |
| C4 | N1 | C9 | O1 | 11.0° | 0.0° |
| N1 | C4 | C1 | C2 | 140.7° | 90.0° |
| N1 | C4 | C1 | H2 | 120.3° | 120.0° |
| N1 | C4 | C1 | H3 | 120.3° | 120.0° |
| N1 | C4 | H2 | H3 | 119.1° | 119.9° |
| C7 | C2 | C1 | H1 | 180.0° | 179.9° |
| C7 | C2 | C1 | C4 | 179.7° | 179.9° |
| C2 | C7 | C6 | H5 | 179.9° | 179.7° |
| O1 | C9 | N1 | H17 | 169.0° | 180.0° |
| C2 | C1 | C4 | H2 | 20.4° | 150.0° |
| C2 | C1 | C4 | H3 | 99.0° | 30.0° |
| C2 | C1 | C3 | H14 | 179.7° | 180.0° |
| C1 | C2 | C7 | H15 | 179.9° | 179.5° |
| C4 | C1 | C2 | H1 | 0.4° | 0.0° |
| C1 | C4 | H2 | H3 | 119.1° | 120.0° |
| C4 | C1 | C3 | H14 | 0.4° | 0.3° |
| C1 | C4 | N1 | H17 | 83.7° | 0.1° |
| H1 | C2 | C7 | H15 | 0.1° | 0.6° |
| H2 | C4 | N1 | H17 | 36.6° | 120.1° |
| H3 | C4 | N1 | H17 | 156.0° | 120.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.8° |
| H4 | C5 | C3 | H14 | 0.1° | 0.3° |
| H5 | C6 | C7 | H15 | 0.1° | 0.8° |
| H6 | C11 | C16 | H8 | 2.0° | 0.4° |
| H13 | C22 | C8 | H16 | 0.0° | 0.1° |
