A1CKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL12 | C11 | sing | 1.74Å | 1.77Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| F17 | C14 | sing | 1.40Å | 1.36Å | |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C14 | F16 | sing | 1.40Å | 1.36Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | N02 | sing | 1.32Å | 1.31Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| N02 | O01 | sing | 1.42Å | 1.40Å | |
| N02 | C22 | doub | 1.32Å | 1.31Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.40Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| O21 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL12 | C11 | C10 | 119.1° | 120.0° |
| CL12 | C11 | C13 | 120.5° | 120.0° |
| C11 | C10 | C09 | 119.3° | 120.0° |
| C10 | C11 | C13 | 120.4° | 120.0° |
| C11 | C10 | H9 | 120.3° | 120.0° |
| C10 | C09 | C08 | 120.4° | 120.0° |
| C10 | C09 | H8 | 119.8° | 120.0° |
| C09 | C10 | H9 | 120.3° | 120.0° |
| C11 | C13 | C14 | 119.9° | 120.0° |
| C11 | C13 | C18 | 120.2° | 120.0° |
| F17 | C14 | C13 | 108.6° | 109.5° |
| F17 | C14 | F15 | 109.4° | 109.4° |
| F17 | C14 | F16 | 109.7° | 109.4° |
| C09 | C08 | C18 | 120.3° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C08 | C09 | H8 | 119.8° | 119.9° |
| C14 | C13 | C18 | 119.9° | 120.0° |
| C13 | C14 | F15 | 108.8° | 109.5° |
| C13 | C14 | F16 | 109.8° | 109.5° |
| C13 | C18 | C08 | 119.4° | 120.0° |
| C13 | C18 | H10 | 120.3° | 120.0° |
| C05 | C06 | C07 | 111.8° | 109.5° |
| C06 | C05 | C04 | 113.0° | 109.5° |
| C06 | C05 | H2 | 108.6° | 109.5° |
| C06 | C05 | H3 | 108.6° | 109.4° |
| C05 | C06 | H4 | 108.9° | 109.5° |
| C05 | C06 | H5 | 108.9° | 109.4° |
| C06 | C07 | C08 | 112.8° | 109.5° |
| C07 | C06 | H4 | 108.9° | 109.5° |
| C07 | C06 | H5 | 108.9° | 109.5° |
| C06 | C07 | H6 | 108.6° | 109.5° |
| C06 | C07 | H7 | 108.6° | 109.5° |
| C18 | C08 | C07 | 119.6° | 120.0° |
| C08 | C18 | H10 | 120.3° | 120.0° |
| C08 | C07 | H6 | 108.6° | 109.5° |
| C08 | C07 | H7 | 108.6° | 109.5° |
| C05 | C04 | C03 | 120.1° | 120.4° |
| C05 | C04 | C19 | 120.2° | 120.4° |
| C04 | C05 | H2 | 108.6° | 109.5° |
| C04 | C05 | H3 | 108.6° | 109.5° |
| F15 | C14 | F16 | 110.5° | 109.5° |
| C03 | C04 | C19 | 119.6° | 119.2° |
| C04 | C03 | N02 | 120.2° | 120.8° |
| C04 | C03 | H1 | 119.9° | 119.6° |
| C04 | C19 | C20 | 117.7° | 118.4° |
| C04 | C19 | H11 | 121.1° | 120.8° |
| C03 | N02 | O01 | 118.9° | 119.1° |
| C03 | N02 | C22 | 122.5° | 121.8° |
| N02 | C03 | H1 | 119.9° | 119.6° |
| C19 | C20 | C22 | 120.0° | 119.1° |
| C19 | C20 | O21 | 119.9° | 120.4° |
| C20 | C19 | H11 | 121.2° | 120.8° |
| O01 | N02 | C22 | 118.6° | 119.1° |
| N02 | C22 | C20 | 119.9° | 120.7° |
| N02 | C22 | H12 | 120.0° | 119.7° |
| C22 | C20 | O21 | 120.1° | 120.5° |
| C20 | C22 | H12 | 120.1° | 119.7° |
| C20 | O21 | H14 | 109.5° | 114.0° |
| H2 | C05 | H3 | 109.5° | 109.4° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL12 | C11 | C10 | C13 | 179.9° | 180.0° |
| CL12 | C11 | C10 | C09 | 179.9° | 180.0° |
| CL12 | C11 | C13 | C14 | 0.0° | 0.0° |
| CL12 | C11 | C13 | C18 | 179.9° | 180.0° |
| CL12 | C11 | C10 | H9 | 0.1° | 0.0° |
| C11 | C10 | C09 | H9 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C10 | C11 | C13 | C14 | 179.9° | 180.0° |
| C10 | C11 | C13 | C18 | 0.2° | 0.0° |
| C11 | C10 | C09 | H8 | 179.9° | 179.9° |
| C09 | C10 | C11 | C13 | 0.0° | 0.0° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | C18 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 179.9° | 179.7° |
| C11 | C13 | C14 | F17 | 60.4° | 60.0° |
| C11 | C13 | C14 | C18 | 179.9° | 180.0° |
| C11 | C13 | C18 | C08 | 0.3° | 0.0° |
| C11 | C13 | C14 | F15 | 58.6° | 180.0° |
| C11 | C13 | C14 | F16 | 179.7° | 60.0° |
| C13 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C13 | C18 | H10 | 179.7° | 179.7° |
| F17 | C14 | C13 | F15 | 119.0° | 120.0° |
| F17 | C14 | C13 | F16 | 119.9° | 120.0° |
| F17 | C14 | C13 | C18 | 119.5° | 120.0° |
| F17 | C14 | F15 | F16 | 120.9° | 119.9° |
| C09 | C08 | C18 | C13 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 27.2° | 89.7° |
| C09 | C08 | C18 | C07 | 179.8° | 179.7° |
| C09 | C08 | C07 | H6 | 147.7° | 150.2° |
| C09 | C08 | C07 | H7 | 93.4° | 30.3° |
| C08 | C09 | C10 | H9 | 179.9° | 180.0° |
| C09 | C08 | C18 | H10 | 179.7° | 179.7° |
| C14 | C13 | C18 | C08 | 179.8° | 180.0° |
| C13 | C14 | F15 | F16 | 120.6° | 120.0° |
| C14 | C13 | C18 | H10 | 0.2° | 0.4° |
| C13 | C18 | C08 | H10 | 180.0° | 179.6° |
| C13 | C18 | C08 | C07 | 179.9° | 179.7° |
| C18 | C13 | C14 | F15 | 121.5° | 0.0° |
| C18 | C13 | C14 | F16 | 0.4° | 120.0° |
| C05 | C06 | C07 | H4 | 120.3° | 120.0° |
| C05 | C06 | C07 | H5 | 120.4° | 119.9° |
| C05 | C06 | C07 | C08 | 94.6° | 180.0° |
| C06 | C05 | C04 | H2 | 120.5° | 120.0° |
| C06 | C05 | C04 | H3 | 120.5° | 120.0° |
| C06 | C05 | C04 | C03 | 80.5° | 90.0° |
| C06 | C05 | C04 | C19 | 100.5° | 89.9° |
| C06 | C05 | H2 | H3 | 118.4° | 120.0° |
| C05 | C06 | H4 | H5 | 118.9° | 120.0° |
| C05 | C06 | C07 | H6 | 144.9° | 60.0° |
| C05 | C06 | C07 | H7 | 26.0° | 60.0° |
| C06 | C07 | C08 | C18 | 152.7° | 90.0° |
| C06 | C07 | C08 | H6 | 120.5° | 120.0° |
| C06 | C07 | C08 | H7 | 120.5° | 120.0° |
| C07 | C06 | C05 | C04 | 68.5° | 180.0° |
| C07 | C06 | C05 | H2 | 171.0° | 60.0° |
| C07 | C06 | C05 | H3 | 52.0° | 60.0° |
| C07 | C06 | H4 | H5 | 118.9° | 120.0° |
| C06 | C07 | H6 | H7 | 118.4° | 120.0° |
| C18 | C08 | C07 | H6 | 32.2° | 30.0° |
| C18 | C08 | C07 | H7 | 86.8° | 150.0° |
| C18 | C08 | C09 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | H4 | 25.8° | 60.0° |
| C08 | C07 | C06 | H5 | 145.1° | 60.0° |
| C08 | C07 | H6 | H7 | 118.5° | 120.0° |
| C07 | C08 | C09 | H8 | 0.1° | 0.3° |
| C07 | C08 | C18 | H10 | 0.1° | 0.1° |
| C05 | C04 | C03 | C19 | 179.0° | 179.9° |
| C05 | C04 | C03 | N02 | 179.2° | 180.0° |
| C05 | C04 | C19 | C20 | 179.6° | 180.0° |
| C05 | C04 | C03 | H1 | 0.8° | 0.2° |
| C04 | C05 | H2 | H3 | 118.4° | 120.0° |
| C04 | C05 | C06 | H4 | 171.1° | 60.0° |
| C04 | C05 | C06 | H5 | 51.8° | 60.0° |
| C05 | C04 | C19 | H11 | 0.5° | 0.1° |
| C04 | C03 | N02 | H1 | 180.0° | 179.7° |
| C03 | C04 | C19 | C20 | 0.5° | 0.1° |
| C04 | C03 | N02 | O01 | 179.8° | 179.7° |
| C04 | C03 | N02 | C22 | 0.2° | 0.0° |
| C03 | C04 | C05 | H2 | 40.1° | 150.0° |
| C03 | C04 | C05 | H3 | 159.0° | 30.0° |
| C03 | C04 | C19 | H11 | 179.5° | 180.0° |
| C19 | C04 | C03 | N02 | 0.2° | 0.1° |
| C04 | C19 | C20 | H11 | 180.0° | 179.9° |
| C04 | C19 | C20 | C22 | 0.6° | 0.1° |
| C04 | C19 | C20 | O21 | 179.7° | 179.9° |
| C19 | C04 | C03 | H1 | 179.9° | 179.7° |
| C19 | C04 | C05 | H2 | 138.9° | 30.1° |
| C19 | C04 | C05 | H3 | 20.0° | 150.1° |
| C03 | N02 | O01 | C22 | 180.0° | 179.7° |
| C03 | N02 | C22 | C20 | 0.1° | 0.0° |
| C03 | N02 | C22 | H12 | 179.9° | 180.0° |
| C19 | C20 | C22 | N02 | 0.3° | 0.0° |
| C19 | C20 | C22 | O21 | 179.7° | 180.0° |
| C19 | C20 | C22 | H12 | 179.7° | 180.0° |
| C19 | C20 | O21 | H14 | 180.0° | 90.0° |
| O01 | N02 | C22 | C20 | 179.9° | 179.7° |
| O01 | N02 | C03 | H1 | 0.2° | 0.0° |
| O01 | N02 | C22 | H12 | 0.1° | 0.3° |
| N02 | C22 | C20 | H12 | 180.0° | 180.0° |
| N02 | C22 | C20 | O21 | 180.0° | 180.0° |
| C22 | N02 | C03 | H1 | 179.8° | 179.7° |
| C22 | C20 | C19 | H11 | 179.4° | 180.0° |
| C22 | C20 | O21 | H14 | 0.3° | 90.0° |
| O21 | C20 | C19 | H11 | 0.3° | 0.0° |
| O21 | C20 | C22 | H12 | 0.0° | 0.0° |
| H2 | C05 | C06 | H4 | 50.6° | 180.0° |
| H2 | C05 | C06 | H5 | 68.7° | 60.0° |
| H3 | C05 | C06 | H4 | 68.4° | 60.0° |
| H3 | C05 | C06 | H5 | 172.3° | 180.0° |
| H4 | C06 | C07 | H6 | 94.7° | 180.0° |
| H4 | C06 | C07 | H7 | 146.3° | 60.0° |
| H5 | C06 | C07 | H6 | 24.5° | 60.0° |
| H5 | C06 | C07 | H7 | 94.4° | 180.0° |
| H8 | C09 | C10 | H9 | 0.1° | 0.0° |
