A1JC6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.48Å | 1.46Å | |
| N1 | O2 | doub | 1.22Å | 1.21Å | |
| N1 | O1 | doub | 1.22Å | 1.24Å | |
| C7 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.47Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C15 | F3 | sing | 1.40Å | 1.33Å | |
| C15 | F1 | sing | 1.40Å | 1.34Å | |
| C7 | C16 | doub | 1.35Å | 1.33Å | |
| C6 | C16 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.8° | 120.2° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | N1 | 118.9° | 119.9° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 116.7° | 120.3° |
| C3 | C2 | N1 | 118.3° | 119.9° |
| C2 | C3 | H2 | 121.7° | 119.9° |
| C3 | C4 | C5 | 121.2° | 120.2° |
| C3 | C4 | H3 | 119.4° | 119.9° |
| C4 | C3 | H2 | 121.6° | 119.8° |
| C4 | C5 | C6 | 121.2° | 119.8° |
| C4 | C5 | H4 | 119.4° | 120.1° |
| C5 | C4 | H3 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.3° | 119.7° |
| C5 | C6 | C16 | 119.6° | 120.1° |
| C6 | C5 | H4 | 119.4° | 120.1° |
| C1 | C6 | C16 | 122.1° | 120.2° |
| C6 | C1 | H1 | 120.2° | 120.2° |
| C2 | N1 | O2 | 116.7° | 120.0° |
| C2 | N1 | O1 | 119.1° | 120.0° |
| O2 | N1 | O1 | 124.1° | 120.0° |
| C7 | C8 | C9 | 121.2° | 120.0° |
| C7 | C8 | O3 | 119.0° | 120.0° |
| C8 | C7 | C16 | 122.1° | 120.0° |
| C8 | C7 | H5 | 118.9° | 120.0° |
| C9 | C8 | O3 | 119.7° | 120.0° |
| C8 | C9 | C10 | 122.9° | 120.1° |
| C8 | C9 | C14 | 121.2° | 120.2° |
| C10 | C11 | C12 | 121.6° | 120.2° |
| C11 | C10 | C9 | 121.8° | 119.8° |
| C11 | C10 | H6 | 119.1° | 120.0° |
| C10 | C11 | H7 | 119.2° | 120.0° |
| C11 | C12 | C13 | 117.0° | 120.3° |
| C11 | C12 | H8 | 121.5° | 119.9° |
| C12 | C11 | H7 | 119.2° | 119.9° |
| C12 | C13 | C14 | 121.6° | 120.1° |
| C12 | C13 | C15 | 118.2° | 120.0° |
| C13 | C12 | H8 | 121.5° | 119.8° |
| C13 | C14 | C9 | 122.0° | 119.8° |
| C14 | C13 | C15 | 120.1° | 119.9° |
| C13 | C14 | H9 | 119.0° | 120.1° |
| C10 | C9 | C14 | 115.9° | 119.7° |
| C9 | C10 | H6 | 119.1° | 120.1° |
| C9 | C14 | H9 | 119.0° | 120.1° |
| C13 | C15 | F2 | 109.2° | 109.4° |
| C13 | C15 | F3 | 114.6° | 109.4° |
| C13 | C15 | F1 | 111.9° | 109.4° |
| F2 | C15 | F3 | 107.8° | 109.5° |
| F2 | C15 | F1 | 106.4° | 109.5° |
| F3 | C15 | F1 | 106.7° | 109.5° |
| C7 | C16 | C6 | 128.6° | 120.0° |
| C16 | C7 | H5 | 118.9° | 120.0° |
| C7 | C16 | H10 | 115.7° | 120.0° |
| C6 | C16 | H10 | 115.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | N1 | O2 | 177.3° | 0.1° |
| C1 | C2 | N1 | O1 | 5.0° | 180.0° |
| C2 | C1 | C6 | C16 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.4° | 0.0° |
| C3 | C2 | C1 | C6 | 2.6° | 0.0° |
| C3 | C2 | N1 | O2 | 2.9° | 179.9° |
| C3 | C2 | N1 | O1 | 174.7° | 0.0° |
| C3 | C2 | C1 | H1 | 177.5° | 179.7° |
| C2 | C3 | C4 | H3 | 175.6° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 5.7° | 0.0° |
| C4 | C3 | C2 | N1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 174.3° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.6° | 0.0° |
| C4 | C5 | C6 | C16 | 175.8° | 180.0° |
| C5 | C4 | C3 | H2 | 175.6° | 180.0° |
| C5 | C6 | C1 | C16 | 178.4° | 180.0° |
| C5 | C6 | C16 | C7 | 179.8° | 0.0° |
| C5 | C6 | C1 | H1 | 178.6° | 179.7° |
| C6 | C5 | C4 | H3 | 174.4° | 180.0° |
| C5 | C6 | C16 | H10 | 0.2° | 180.0° |
| C6 | C1 | C2 | N1 | 177.7° | 180.0° |
| C1 | C6 | C16 | C7 | 1.4° | 180.0° |
| C1 | C6 | C5 | H4 | 177.4° | 180.0° |
| C1 | C6 | C16 | H10 | 178.6° | 0.0° |
| C2 | N1 | O2 | O1 | 177.5° | 180.0° |
| N1 | C2 | C1 | H1 | 2.3° | 0.3° |
| N1 | C2 | C3 | H2 | 0.6° | 0.0° |
| C7 | C8 | C9 | O3 | 178.4° | 179.9° |
| C7 | C8 | C9 | C10 | 18.9° | 0.0° |
| C7 | C8 | C9 | C14 | 160.1° | 179.7° |
| C8 | C7 | C16 | H5 | 180.0° | 179.9° |
| C8 | C7 | C16 | C6 | 174.5° | 180.0° |
| C8 | C7 | C16 | H10 | 5.5° | 0.0° |
| C8 | C9 | C10 | C11 | 179.7° | 179.7° |
| C8 | C9 | C14 | C13 | 178.1° | 179.7° |
| C8 | C9 | C10 | C14 | 179.1° | 179.7° |
| C9 | C8 | C7 | C16 | 171.5° | 180.0° |
| C9 | C8 | C7 | H5 | 8.5° | 0.1° |
| C8 | C9 | C10 | H6 | 0.3° | 0.3° |
| C8 | C9 | C14 | H9 | 1.9° | 0.2° |
| O3 | C8 | C9 | C10 | 159.4° | 180.0° |
| O3 | C8 | C9 | C14 | 21.5° | 0.2° |
| O3 | C8 | C7 | C16 | 6.9° | 0.1° |
| O3 | C8 | C7 | H5 | 173.1° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H8 | 179.3° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.4° | 0.0° |
| C12 | C11 | C10 | C9 | 1.1° | 0.0° |
| C11 | C12 | C13 | C15 | 177.2° | 179.9° |
| C12 | C11 | C10 | H6 | 178.8° | 180.0° |
| C12 | C13 | C14 | C15 | 175.8° | 179.9° |
| C12 | C13 | C14 | C9 | 3.3° | 0.0° |
| C12 | C13 | C15 | F2 | 49.4° | 0.0° |
| C12 | C13 | C15 | F3 | 71.6° | 120.0° |
| C12 | C13 | C15 | F1 | 166.9° | 120.0° |
| C13 | C12 | C11 | H7 | 179.2° | 180.0° |
| C12 | C13 | C14 | H9 | 176.7° | 180.0° |
| C13 | C14 | C9 | C10 | 2.8° | 0.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.9° |
| C14 | C13 | C15 | F2 | 126.5° | 180.0° |
| C14 | C13 | C15 | F3 | 112.5° | 60.1° |
| C14 | C13 | C15 | F1 | 9.0° | 60.0° |
| C14 | C13 | C12 | H8 | 178.6° | 179.9° |
| C9 | C10 | C11 | H7 | 178.8° | 180.0° |
| C10 | C9 | C14 | H9 | 177.2° | 180.0° |
| C9 | C14 | C13 | C15 | 179.1° | 179.9° |
| C14 | C9 | C10 | H6 | 179.4° | 180.0° |
| C13 | C15 | F2 | F3 | 125.0° | 119.9° |
| C13 | C15 | F2 | F1 | 120.9° | 119.9° |
| C13 | C15 | F3 | F1 | 124.4° | 120.0° |
| C15 | C13 | C12 | H8 | 2.7° | 0.0° |
| C15 | C13 | C14 | H9 | 0.9° | 0.1° |
| F2 | C15 | F3 | F1 | 113.9° | 120.1° |
| C7 | C16 | C6 | H10 | 180.0° | 180.0° |
| C16 | C6 | C1 | H1 | 0.2° | 0.3° |
| C6 | C16 | C7 | H5 | 5.5° | 0.0° |
| C16 | C6 | C5 | H4 | 4.2° | 0.0° |
| H5 | C7 | C16 | H10 | 174.5° | 179.9° |
| H4 | C5 | C4 | H3 | 5.6° | 0.0° |
| H3 | C4 | C3 | H2 | 4.4° | 0.0° |
| H8 | C12 | C11 | H7 | 0.7° | 0.0° |
| H6 | C10 | C11 | H7 | 1.2° | 0.1° |
