A1JC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.31Å | |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| BR04 | C03 | sing | 1.89Å | 1.91Å | |
| C05 | C03 | sing | 1.40Å | 1.37Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.40Å | Aromatic |
| N07 | N06 | doub | 1.29Å | 1.32Å | Aromatic |
| N08 | N07 | sing | 1.29Å | 1.36Å | Aromatic |
| C09 | N08 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| F11 | C10 | sing | 1.35Å | 1.26Å | |
| C12 | C10 | doub | 1.38Å | 1.33Å | Aromatic |
| BR13 | C12 | sing | 1.89Å | 1.93Å | |
| C02 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C09 | doub | 1.41Å | 1.39Å | Aromatic |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.6° | 119.7° |
| F01 | C02 | C12 | 118.7° | 119.8° |
| C02 | C03 | BR04 | 123.1° | 120.1° |
| C02 | C03 | C05 | 117.9° | 119.7° |
| C03 | C02 | C12 | 120.7° | 120.5° |
| BR04 | C03 | C05 | 119.0° | 120.2° |
| C03 | C05 | N06 | 131.5° | 134.7° |
| C03 | C05 | C09 | 121.0° | 119.6° |
| C05 | N06 | N07 | 107.8° | 109.3° |
| N06 | C05 | C09 | 107.5° | 105.6° |
| N06 | N07 | N08 | 110.5° | 111.8° |
| N07 | N08 | C09 | 107.4° | 108.1° |
| N07 | N08 | H081 | 126.3° | 125.9° |
| N08 | C09 | C10 | 133.2° | 134.9° |
| N08 | C09 | C05 | 106.7° | 105.2° |
| C09 | N08 | H081 | 126.3° | 125.9° |
| C09 | C10 | F11 | 121.0° | 120.1° |
| C09 | C10 | C12 | 119.1° | 119.8° |
| C10 | C09 | C05 | 120.1° | 119.9° |
| F11 | C10 | C12 | 119.8° | 120.1° |
| C10 | C12 | BR13 | 116.3° | 119.8° |
| C10 | C12 | C02 | 121.3° | 120.5° |
| BR13 | C12 | C02 | 122.4° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C12 | 179.0° | 180.0° |
| F01 | C02 | C03 | BR04 | 0.6° | 0.0° |
| F01 | C02 | C03 | C05 | 179.6° | 180.0° |
| F01 | C02 | C12 | C10 | 179.9° | 180.0° |
| F01 | C02 | C12 | BR13 | 1.7° | 0.1° |
| C02 | C03 | BR04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C05 | N06 | 180.0° | 179.9° |
| C03 | C02 | C12 | C10 | 0.9° | 0.0° |
| C03 | C02 | C12 | BR13 | 179.3° | 180.0° |
| C02 | C03 | C05 | C09 | 0.0° | 0.0° |
| BR04 | C03 | C05 | N06 | 0.2° | 0.1° |
| BR04 | C03 | C02 | C12 | 179.6° | 180.0° |
| BR04 | C03 | C05 | C09 | 179.9° | 180.0° |
| C03 | C05 | N06 | C09 | 180.0° | 179.9° |
| C03 | C05 | N06 | N07 | 179.8° | 180.0° |
| C03 | C05 | C09 | N08 | 179.9° | 180.0° |
| C03 | C05 | C09 | C10 | 0.2° | 0.0° |
| C05 | C03 | C02 | C12 | 0.6° | 0.0° |
| C05 | N06 | N07 | N08 | 0.3° | 0.0° |
| N06 | C05 | C09 | N08 | 0.1° | 0.1° |
| N06 | C05 | C09 | C10 | 179.7° | 180.0° |
| N06 | N07 | N08 | C09 | 0.2° | 0.0° |
| N07 | N06 | C05 | C09 | 0.2° | 0.1° |
| N06 | N07 | N08 | H081 | 179.8° | 180.0° |
| N07 | N08 | C09 | H081 | 180.0° | 180.0° |
| N07 | N08 | C09 | C10 | 179.5° | 180.0° |
| N07 | N08 | C09 | C05 | 0.1° | 0.0° |
| N08 | C09 | C10 | C05 | 179.5° | 180.0° |
| N08 | C09 | C10 | F11 | 2.6° | 0.2° |
| N08 | C09 | C10 | C12 | 179.5° | 180.0° |
| C09 | C10 | F11 | C12 | 177.9° | 179.7° |
| C09 | C10 | C12 | BR13 | 179.1° | 180.0° |
| C09 | C10 | C12 | C02 | 0.6° | 0.0° |
| C10 | C09 | N08 | H081 | 0.5° | 0.0° |
| F11 | C10 | C12 | BR13 | 1.1° | 0.3° |
| F11 | C10 | C12 | C02 | 177.4° | 179.8° |
| F11 | C10 | C09 | C05 | 177.9° | 179.7° |
| C10 | C12 | BR13 | C02 | 178.5° | 179.9° |
| C12 | C10 | C09 | C05 | 0.1° | 0.0° |
| C05 | C09 | N08 | H081 | 180.0° | 180.0° |
