A1JCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.28Å | |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| N04 | C03 | sing | 1.35Å | 1.42Å | Aromatic |
| N05 | N04 | doub | 1.29Å | 1.32Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| F09 | C08 | sing | 1.35Å | 1.29Å | |
| C10 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| BR11 | C10 | sing | 1.89Å | 2.09Å | |
| C12 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| BR13 | C12 | sing | 1.89Å | 1.86Å | |
| C02 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 119.0° | 120.1° |
| F01 | C02 | C12 | 122.0° | 120.1° |
| C02 | C03 | N04 | 132.3° | 132.9° |
| C03 | C02 | C12 | 119.0° | 119.8° |
| C02 | C03 | C07 | 119.9° | 119.4° |
| C03 | N04 | N05 | 108.1° | 110.3° |
| N04 | C03 | C07 | 107.8° | 107.7° |
| N04 | N05 | N06 | 110.2° | 109.4° |
| N05 | N06 | C07 | 105.9° | 106.5° |
| N05 | N06 | H061 | 127.1° | 126.8° |
| N06 | C07 | C08 | 132.5° | 133.9° |
| N06 | C07 | C03 | 108.0° | 106.1° |
| C07 | N06 | H061 | 127.0° | 126.7° |
| C07 | C08 | F09 | 115.8° | 120.1° |
| C07 | C08 | C10 | 119.2° | 119.8° |
| C08 | C07 | C03 | 119.5° | 120.0° |
| F09 | C08 | C10 | 124.8° | 120.1° |
| C08 | C10 | BR11 | 117.1° | 119.8° |
| C08 | C10 | C12 | 118.9° | 120.4° |
| BR11 | C10 | C12 | 124.1° | 119.8° |
| C10 | C12 | BR13 | 121.9° | 119.7° |
| C10 | C12 | C02 | 123.5° | 120.6° |
| BR13 | C12 | C02 | 114.5° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C12 | 179.5° | 180.0° |
| F01 | C02 | C03 | N04 | 0.5° | 0.0° |
| F01 | C02 | C12 | C10 | 179.1° | 180.0° |
| F01 | C02 | C12 | BR13 | 3.9° | 0.0° |
| F01 | C02 | C03 | C07 | 178.7° | 180.0° |
| C02 | C03 | N04 | C07 | 178.4° | 180.0° |
| C02 | C03 | N04 | N05 | 177.1° | 180.0° |
| C02 | C03 | C07 | N06 | 178.0° | 180.0° |
| C02 | C03 | C07 | C08 | 3.1° | 0.0° |
| C03 | C02 | C12 | C10 | 0.4° | 0.0° |
| C03 | C02 | C12 | BR13 | 176.6° | 180.0° |
| C03 | N04 | N05 | N06 | 1.4° | 0.0° |
| N04 | C03 | C07 | N06 | 0.6° | 0.0° |
| N04 | C03 | C07 | C08 | 178.3° | 180.0° |
| N04 | C03 | C02 | C12 | 180.0° | 180.0° |
| N04 | N05 | N06 | C07 | 1.0° | 0.0° |
| N05 | N04 | C03 | C07 | 1.3° | 0.1° |
| N04 | N05 | N06 | H061 | 179.0° | 180.0° |
| N05 | N06 | C07 | H061 | 180.0° | 180.0° |
| N05 | N06 | C07 | C08 | 178.9° | 180.0° |
| N05 | N06 | C07 | C03 | 0.2° | 0.0° |
| N06 | C07 | C08 | C03 | 178.6° | 180.0° |
| N06 | C07 | C08 | F09 | 3.6° | 0.0° |
| N06 | C07 | C08 | C10 | 179.1° | 180.0° |
| C07 | C08 | F09 | C10 | 175.2° | 180.0° |
| C07 | C08 | C10 | BR11 | 179.0° | 179.7° |
| C07 | C08 | C10 | C12 | 0.2° | 0.0° |
| C08 | C07 | N06 | H061 | 1.1° | 0.0° |
| F09 | C08 | C10 | BR11 | 5.9° | 0.2° |
| F09 | C08 | C10 | C12 | 175.3° | 180.0° |
| F09 | C08 | C07 | C03 | 177.8° | 180.0° |
| C08 | C10 | BR11 | C12 | 178.8° | 179.7° |
| C08 | C10 | C12 | BR13 | 175.6° | 180.0° |
| C08 | C10 | C12 | C02 | 1.2° | 0.0° |
| C10 | C08 | C07 | C03 | 2.3° | 0.0° |
| BR11 | C10 | C12 | BR13 | 5.6° | 0.3° |
| BR11 | C10 | C12 | C02 | 177.6° | 179.7° |
| C10 | C12 | BR13 | C02 | 177.1° | 180.0° |
| C12 | C02 | C03 | C07 | 1.8° | 0.0° |
| C03 | C07 | N06 | H061 | 179.9° | 179.9° |
