A1JCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.30Å | |
| C03 | C02 | doub | 1.38Å | 1.34Å | Aromatic |
| F04 | C03 | sing | 1.35Å | 1.35Å | |
| C05 | C03 | sing | 1.40Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.26Å | Aromatic |
| N07 | N06 | doub | 1.29Å | 1.29Å | Aromatic |
| N08 | N07 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| BR11 | C10 | sing | 1.89Å | 1.94Å | |
| C12 | C10 | doub | 1.38Å | 1.34Å | Aromatic |
| BR13 | C12 | sing | 1.89Å | 1.88Å | |
| C02 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C09 | doub | 1.40Å | 1.36Å | Aromatic |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 118.8° | 119.7° |
| F01 | C02 | C12 | 117.9° | 119.7° |
| C02 | C03 | F04 | 131.7° | 120.1° |
| C02 | C03 | C05 | 114.4° | 119.8° |
| C03 | C02 | C12 | 122.9° | 120.5° |
| F04 | C03 | C05 | 113.8° | 120.1° |
| C03 | C05 | N06 | 120.2° | 133.0° |
| C03 | C05 | C09 | 123.6° | 119.3° |
| C05 | N06 | N07 | 102.3° | 110.3° |
| N06 | C05 | C09 | 116.3° | 107.7° |
| N06 | N07 | N08 | 115.3° | 109.4° |
| N07 | N08 | C09 | 101.7° | 106.4° |
| N07 | N08 | H081 | 129.1° | 126.8° |
| N08 | C09 | C10 | 132.9° | 133.8° |
| N08 | C09 | C05 | 104.2° | 106.1° |
| C09 | N08 | H081 | 129.1° | 126.8° |
| C09 | C10 | BR11 | 125.2° | 120.1° |
| C09 | C10 | C12 | 112.4° | 119.8° |
| C10 | C09 | C05 | 122.9° | 120.1° |
| BR11 | C10 | C12 | 122.4° | 120.1° |
| C10 | C12 | BR13 | 117.6° | 119.8° |
| C10 | C12 | C02 | 123.7° | 120.4° |
| BR13 | C12 | C02 | 118.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C12 | 172.3° | 180.0° |
| F01 | C02 | C03 | F04 | 7.8° | 0.0° |
| F01 | C02 | C03 | C05 | 176.3° | 180.0° |
| F01 | C02 | C12 | C10 | 176.3° | 180.0° |
| F01 | C02 | C12 | BR13 | 1.9° | 0.0° |
| C02 | C03 | F04 | C05 | 175.9° | 179.9° |
| C02 | C03 | C05 | N06 | 178.0° | 179.9° |
| C03 | C02 | C12 | C10 | 3.9° | 0.0° |
| C03 | C02 | C12 | BR13 | 174.2° | 180.0° |
| C02 | C03 | C05 | C09 | 2.8° | 0.0° |
| F04 | C03 | C05 | N06 | 1.4° | 0.0° |
| F04 | C03 | C02 | C12 | 179.9° | 180.0° |
| F04 | C03 | C05 | C09 | 179.4° | 180.0° |
| C03 | C05 | N06 | C09 | 179.3° | 180.0° |
| C03 | C05 | N06 | N07 | 177.3° | 180.0° |
| C03 | C05 | C09 | N08 | 179.2° | 180.0° |
| C03 | C05 | C09 | C10 | 1.3° | 0.0° |
| C05 | C03 | C02 | C12 | 4.0° | 0.0° |
| C05 | N06 | N07 | N08 | 3.3° | 0.1° |
| N06 | C05 | C09 | N08 | 0.1° | 0.0° |
| N06 | C05 | C09 | C10 | 179.5° | 179.9° |
| N06 | N07 | N08 | C09 | 3.3° | 0.1° |
| N07 | N06 | C05 | C09 | 2.0° | 0.1° |
| N06 | N07 | N08 | H081 | 176.8° | 180.0° |
| N07 | N08 | C09 | H081 | 180.0° | 179.9° |
| N07 | N08 | C09 | C10 | 178.8° | 180.0° |
| N07 | N08 | C09 | C05 | 1.7° | 0.0° |
| N08 | C09 | C10 | C05 | 179.4° | 179.9° |
| N08 | C09 | C10 | BR11 | 1.6° | 0.4° |
| N08 | C09 | C10 | C12 | 179.9° | 180.0° |
| C09 | C10 | BR11 | C12 | 178.4° | 179.7° |
| C09 | C10 | C12 | BR13 | 176.1° | 180.0° |
| C09 | C10 | C12 | C02 | 2.0° | 0.0° |
| C10 | C09 | N08 | H081 | 1.2° | 0.1° |
| BR11 | C10 | C12 | BR13 | 5.3° | 0.3° |
| BR11 | C10 | C12 | C02 | 176.6° | 179.7° |
| BR11 | C10 | C09 | C05 | 177.8° | 179.7° |
| C10 | C12 | BR13 | C02 | 178.3° | 180.0° |
| C12 | C10 | C09 | C05 | 0.8° | 0.0° |
| C05 | C09 | N08 | H081 | 178.3° | 180.0° |
