A1CCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.45Å | |
| C6 | F1 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.36Å | 1.35Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | |
| C7 | C10 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | |
| C9 | O | doub | 1.22Å | 1.22Å | |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N2 | trip | 1.14Å | 1.14Å | |
| C11 | CL1 | sing | 1.74Å | 1.76Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.3° |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C1 | C2 | F2 | 122.5° | 119.7° |
| C2 | C1 | H5 | 119.8° | 119.8° |
| C1 | C6 | C5 | 118.6° | 119.6° |
| C1 | C6 | F1 | 124.5° | 120.2° |
| C6 | C1 | H5 | 119.8° | 119.8° |
| C3 | C2 | F2 | 117.6° | 119.7° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.5° |
| C3 | C4 | N1 | 120.7° | 120.9° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| C5 | C4 | N1 | 118.7° | 119.6° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C4 | C5 | C9 | 119.2° | 118.7° |
| C4 | N1 | C7 | 123.0° | 121.5° |
| C4 | N1 | H9 | 118.5° | 119.3° |
| C6 | C5 | C9 | 119.9° | 121.3° |
| C5 | C6 | F1 | 116.9° | 120.2° |
| C5 | C9 | C8 | 117.8° | 118.0° |
| C5 | C9 | O | 118.3° | 121.0° |
| N1 | C7 | C8 | 120.5° | 122.1° |
| N1 | C7 | C10 | 114.8° | 119.0° |
| C7 | N1 | H9 | 118.5° | 119.2° |
| C8 | C7 | C10 | 124.7° | 118.9° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H1 | 120.2° | 120.0° |
| C7 | C10 | C11 | 126.0° | 120.1° |
| C7 | C10 | C15 | 114.9° | 120.1° |
| C8 | C9 | O | 122.8° | 121.0° |
| C9 | C8 | H1 | 120.2° | 120.0° |
| C11 | C10 | C15 | 119.1° | 119.8° |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C10 | C11 | CL1 | 124.5° | 119.9° |
| C10 | C15 | C14 | 122.5° | 119.8° |
| C10 | C15 | H4 | 118.7° | 120.2° |
| C11 | C12 | C13 | 122.7° | 120.4° |
| C12 | C11 | CL1 | 114.7° | 120.0° |
| C11 | C12 | H7 | 118.7° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C13 | C12 | H7 | 118.6° | 119.8° |
| C13 | C14 | C16 | 122.6° | 120.1° |
| C13 | C14 | C15 | 117.2° | 119.9° |
| C14 | C13 | H3 | 119.9° | 119.9° |
| C16 | C14 | C15 | 120.2° | 120.1° |
| C14 | C16 | N2 | 179.0° | 180.0° |
| C14 | C15 | H4 | 118.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | F2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | F1 | 179.4° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | F2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C1 | C6 | C5 | F1 | 178.1° | 180.0° |
| C1 | C6 | C5 | C9 | 176.0° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | N1 | 179.4° | 179.9° |
| C3 | C2 | C1 | H5 | 179.7° | 179.9° |
| F2 | C2 | C3 | C4 | 179.9° | 180.0° |
| F2 | C2 | C1 | H5 | 0.0° | 0.1° |
| F2 | C2 | C3 | H6 | 0.0° | 0.0° |
| C3 | C4 | C5 | N1 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 2.7° | 0.0° |
| C3 | C4 | C5 | C9 | 176.0° | 179.9° |
| C3 | C4 | N1 | C7 | 167.8° | 179.9° |
| C3 | C4 | N1 | H9 | 12.2° | 0.1° |
| C4 | C5 | C6 | C9 | 173.3° | 179.9° |
| C4 | C5 | C6 | F1 | 179.3° | 180.0° |
| C5 | C4 | N1 | C7 | 12.9° | 0.0° |
| C4 | C5 | C9 | C8 | 4.8° | 0.2° |
| C4 | C5 | C9 | O | 173.2° | 180.0° |
| C5 | C4 | C3 | H6 | 178.6° | 180.0° |
| C5 | C4 | N1 | H9 | 167.1° | 179.8° |
| N1 | C4 | C5 | C6 | 178.1° | 179.9° |
| N1 | C4 | C5 | C9 | 4.7° | 0.0° |
| C4 | N1 | C7 | H9 | 180.0° | 179.8° |
| C4 | N1 | C7 | C8 | 10.9° | 0.2° |
| C4 | N1 | C7 | C10 | 167.0° | 179.8° |
| N1 | C4 | C3 | H6 | 0.6° | 0.1° |
| C6 | C5 | C9 | C8 | 168.6° | 179.8° |
| C6 | C5 | C9 | O | 0.2° | 0.1° |
| C5 | C6 | C1 | H5 | 178.5° | 179.9° |
| C9 | C5 | C6 | F1 | 6.0° | 0.0° |
| C5 | C9 | C8 | C7 | 7.0° | 0.5° |
| C5 | C9 | C8 | O | 167.8° | 179.7° |
| C5 | C9 | C8 | H1 | 173.1° | 180.0° |
| F1 | C6 | C1 | H5 | 0.6° | 0.0° |
| N1 | C7 | C8 | C10 | 177.7° | 180.0° |
| N1 | C7 | C8 | C9 | 0.5° | 0.5° |
| N1 | C7 | C10 | C11 | 132.1° | 56.6° |
| N1 | C7 | C10 | C15 | 48.3° | 123.1° |
| N1 | C7 | C8 | H1 | 179.5° | 180.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.5° |
| C7 | C8 | C9 | O | 174.8° | 179.8° |
| C8 | C7 | C10 | C11 | 50.1° | 123.5° |
| C8 | C7 | C10 | C15 | 129.5° | 56.9° |
| C8 | C7 | N1 | H9 | 169.1° | 180.0° |
| C10 | C7 | C8 | C9 | 177.2° | 179.5° |
| C7 | C10 | C11 | C15 | 179.5° | 179.7° |
| C7 | C10 | C11 | C12 | 179.8° | 180.0° |
| C7 | C10 | C15 | C14 | 179.7° | 180.0° |
| C7 | C10 | C11 | CL1 | 18.5° | 0.0° |
| C10 | C7 | C8 | H1 | 2.8° | 0.0° |
| C7 | C10 | C15 | H4 | 0.2° | 0.0° |
| C10 | C7 | N1 | H9 | 13.0° | 0.0° |
| O | C9 | C8 | H1 | 5.2° | 0.3° |
| C10 | C11 | C12 | CL1 | 163.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C15 | C14 | 0.7° | 0.3° |
| C11 | C10 | C15 | H4 | 179.3° | 179.7° |
| C10 | C11 | C12 | H7 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C15 | C14 | C13 | 0.4° | 0.0° |
| C10 | C15 | C14 | C16 | 179.5° | 179.7° |
| C10 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C10 | C11 | CL1 | 161.0° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.4° |
| C11 | C12 | C13 | H3 | 179.4° | 179.7° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C13 | C12 | C11 | CL1 | 163.4° | 180.0° |
| C13 | C14 | C16 | C15 | 179.9° | 179.7° |
| C13 | C14 | C16 | N2 | 170.2° | 12.1° |
| C13 | C14 | C15 | H4 | 179.6° | 179.9° |
| C14 | C13 | C12 | H7 | 179.4° | 179.7° |
| C16 | C14 | C13 | H3 | 0.1° | 0.1° |
| C16 | C14 | C15 | H4 | 0.5° | 0.3° |
| C15 | C14 | C16 | N2 | 9.6° | 167.6° |
| C15 | C14 | C13 | H3 | 179.7° | 179.7° |
| CL1 | C11 | C12 | H7 | 16.6° | 0.0° |
| H3 | C13 | C12 | H7 | 0.6° | 0.2° |
