A1JCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | F1 | sing | 1.40Å | 1.40Å | |
| C7 | F2 | sing | 1.40Å | 1.27Å | |
| C7 | F3 | sing | 1.40Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| C6 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.42Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C9 | sing | 1.46Å | 1.52Å | |
| C9 | C10 | doub | 1.35Å | 1.37Å | |
| C11 | C10 | sing | 1.47Å | 1.42Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N1 | sing | 1.48Å | 1.40Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | O3 | sing | 1.22Å | 1.36Å | |
| N1 | O2 | doub | 1.22Å | 1.29Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | F2 | 111.8° | 109.4° |
| F1 | C7 | F3 | 107.2° | 109.5° |
| F1 | C7 | C6 | 112.4° | 109.5° |
| F2 | C7 | F3 | 104.0° | 109.5° |
| F2 | C7 | C6 | 109.0° | 109.5° |
| F3 | C7 | C6 | 112.0° | 109.5° |
| C7 | C6 | C8 | 122.2° | 120.0° |
| C7 | C6 | C5 | 117.8° | 119.9° |
| C8 | C6 | C5 | 120.0° | 120.2° |
| C6 | C8 | C2 | 120.5° | 119.9° |
| C6 | C8 | H8 | 119.8° | 120.1° |
| C6 | C5 | C4 | 120.4° | 120.3° |
| C6 | C5 | H5 | 119.8° | 119.8° |
| C8 | C2 | C3 | 118.9° | 119.7° |
| C8 | C2 | C1 | 119.7° | 120.2° |
| C2 | C8 | H8 | 119.8° | 120.1° |
| C5 | C4 | C3 | 119.0° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C3 | C2 | 121.2° | 119.8° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C3 | C2 | C1 | 121.4° | 120.1° |
| C2 | C3 | H3 | 119.4° | 120.1° |
| C2 | C1 | O1 | 121.5° | 120.0° |
| C2 | C1 | C9 | 122.0° | 120.0° |
| O1 | C1 | C9 | 116.4° | 120.0° |
| C1 | C9 | C10 | 120.1° | 120.1° |
| C1 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 125.9° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 117.1° | 119.9° |
| C10 | C11 | C12 | 122.7° | 120.1° |
| C10 | C11 | C16 | 116.0° | 120.2° |
| C11 | C10 | H10 | 117.0° | 120.1° |
| C12 | C11 | C16 | 120.6° | 119.6° |
| C11 | C12 | C13 | 116.3° | 119.8° |
| C11 | C12 | H12 | 121.8° | 120.1° |
| C11 | C16 | C15 | 121.0° | 119.8° |
| C11 | C16 | H16 | 119.5° | 120.0° |
| C12 | C13 | C14 | 122.4° | 120.2° |
| C13 | C12 | H12 | 121.8° | 120.1° |
| C12 | C13 | H13 | 118.8° | 119.9° |
| C13 | C14 | N1 | 122.1° | 119.8° |
| C13 | C14 | C15 | 119.2° | 120.4° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| N1 | C14 | C15 | 118.6° | 119.9° |
| C14 | N1 | O3 | 117.7° | 120.1° |
| C14 | N1 | O2 | 118.7° | 119.9° |
| C14 | C15 | C16 | 120.2° | 120.2° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| O3 | N1 | O2 | 123.5° | 120.0° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | H16 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | F2 | F3 | 115.4° | 120.0° |
| F1 | C7 | F2 | C6 | 125.0° | 120.0° |
| F1 | C7 | F3 | C6 | 123.8° | 120.0° |
| F1 | C7 | C6 | C8 | 20.5° | 90.0° |
| F1 | C7 | C6 | C5 | 161.6° | 90.1° |
| F2 | C7 | F3 | C6 | 117.6° | 120.0° |
| F2 | C7 | C6 | C8 | 145.2° | 30.0° |
| F2 | C7 | C6 | C5 | 37.0° | 150.0° |
| F3 | C7 | C6 | C8 | 100.3° | 150.0° |
| F3 | C7 | C6 | C5 | 77.6° | 30.0° |
| C7 | C6 | C8 | C5 | 177.8° | 180.0° |
| C7 | C6 | C8 | C2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 178.7° | 180.0° |
| C7 | C6 | C8 | H8 | 0.4° | 0.0° |
| C7 | C6 | C5 | H5 | 1.2° | 0.1° |
| C6 | C8 | C2 | H8 | 180.0° | 179.9° |
| C8 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C8 | C2 | C3 | 1.5° | 0.0° |
| C6 | C8 | C2 | C1 | 178.4° | 179.8° |
| C8 | C6 | C5 | H5 | 179.1° | 179.9° |
| C5 | C6 | C8 | C2 | 1.8° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C6 | C8 | H8 | 178.2° | 179.9° |
| C6 | C5 | C4 | H4 | 179.6° | 179.9° |
| C8 | C2 | C3 | C4 | 0.2° | 0.1° |
| C8 | C2 | C3 | C1 | 176.9° | 179.8° |
| C8 | C2 | C1 | O1 | 7.6° | 0.1° |
| C8 | C2 | C1 | C9 | 168.5° | 179.8° |
| C8 | C2 | C3 | H3 | 179.8° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 177.1° | 179.7° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C3 | C2 | C1 | O1 | 169.2° | 179.7° |
| C3 | C2 | C1 | C9 | 14.6° | 0.5° |
| C3 | C2 | C8 | H8 | 178.5° | 179.9° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| C2 | C1 | O1 | C9 | 176.4° | 179.8° |
| C2 | C1 | C9 | C10 | 177.4° | 179.7° |
| C1 | C2 | C8 | H8 | 1.6° | 0.3° |
| C1 | C2 | C3 | H3 | 2.9° | 0.2° |
| C2 | C1 | C9 | H9 | 2.7° | 0.2° |
| O1 | C1 | C9 | C10 | 6.3° | 0.1° |
| O1 | C1 | C9 | H9 | 173.7° | 180.0° |
| C1 | C9 | C10 | H9 | 180.0° | 179.9° |
| C1 | C9 | C10 | C11 | 172.4° | 180.0° |
| C1 | C9 | C10 | H10 | 7.6° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 13.9° | 179.9° |
| C9 | C10 | C11 | C16 | 175.2° | 0.3° |
| C10 | C11 | C12 | C16 | 170.5° | 179.8° |
| C10 | C11 | C12 | C13 | 174.7° | 180.0° |
| C10 | C11 | C16 | C15 | 175.9° | 179.7° |
| C11 | C10 | C9 | H9 | 7.5° | 0.1° |
| C10 | C11 | C12 | H12 | 5.4° | 0.0° |
| C10 | C11 | C16 | H16 | 4.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 3.8° | 0.0° |
| C12 | C11 | C16 | C15 | 4.8° | 0.5° |
| C12 | C11 | C10 | H10 | 166.1° | 0.0° |
| C11 | C12 | C13 | H13 | 176.2° | 180.0° |
| C12 | C11 | C16 | H16 | 175.2° | 179.8° |
| C16 | C11 | C12 | C13 | 4.1° | 0.2° |
| C11 | C16 | C15 | C14 | 4.8° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C10 | H10 | 4.8° | 179.7° |
| C16 | C11 | C12 | H12 | 175.9° | 179.8° |
| C11 | C16 | C15 | H15 | 175.2° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N1 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 4.0° | 0.0° |
| C13 | C14 | N1 | C15 | 175.8° | 179.9° |
| C13 | C14 | N1 | O3 | 178.2° | 0.1° |
| C13 | C14 | N1 | O2 | 2.1° | 180.0° |
| C13 | C14 | C15 | C16 | 4.4° | 0.2° |
| C14 | C13 | C12 | H12 | 176.2° | 179.9° |
| C13 | C14 | C15 | H15 | 175.6° | 180.0° |
| C14 | N1 | O3 | O2 | 176.0° | 179.9° |
| N1 | C14 | C15 | C16 | 179.7° | 179.7° |
| N1 | C14 | C13 | H13 | 0.2° | 0.1° |
| N1 | C14 | C15 | H15 | 0.3° | 0.1° |
| C15 | C14 | N1 | O3 | 2.5° | 180.0° |
| C15 | C14 | N1 | O2 | 173.7° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 176.0° | 180.0° |
| C14 | C15 | C16 | H16 | 175.2° | 179.8° |
| H5 | C5 | C4 | H4 | 0.4° | 0.2° |
| H4 | C4 | C3 | H3 | 0.7° | 0.2° |
| H9 | C9 | C10 | H10 | 172.5° | 179.9° |
| H12 | C12 | C13 | H13 | 3.8° | 0.0° |
| H15 | C15 | C16 | H16 | 4.8° | 0.0° |
