A1JCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.32Å | |
| C03 | C02 | doub | 1.39Å | 1.43Å | Aromatic |
| F04 | C03 | sing | 1.35Å | 1.31Å | |
| C05 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| BR06 | C05 | sing | 1.89Å | 1.86Å | |
| C07 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| N09 | N08 | sing | 1.40Å | 1.44Å | Aromatic |
| N10 | N09 | doub | 1.29Å | 1.33Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| BR13 | C12 | sing | 1.89Å | 1.89Å | |
| C02 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 116.7° | 119.7° |
| F01 | C02 | C12 | 122.1° | 119.8° |
| C02 | C03 | F04 | 115.0° | 119.8° |
| C02 | C03 | C05 | 123.2° | 120.3° |
| C03 | C02 | C12 | 121.0° | 120.6° |
| F04 | C03 | C05 | 121.8° | 119.8° |
| C03 | C05 | BR06 | 121.7° | 120.1° |
| C03 | C05 | C07 | 116.6° | 119.9° |
| BR06 | C05 | C07 | 121.6° | 120.1° |
| C05 | C07 | N08 | 133.5° | 133.8° |
| C05 | C07 | C11 | 120.3° | 120.0° |
| C07 | N08 | N09 | 109.1° | 106.5° |
| N08 | C07 | C11 | 106.2° | 106.1° |
| C07 | N08 | H081 | 125.4° | 126.8° |
| N08 | N09 | N10 | 106.2° | 109.4° |
| N09 | N08 | H081 | 125.5° | 126.7° |
| N09 | N10 | C11 | 112.3° | 110.3° |
| N10 | C11 | C12 | 132.0° | 133.0° |
| N10 | C11 | C07 | 106.1° | 107.7° |
| C11 | C12 | BR13 | 119.2° | 120.1° |
| C11 | C12 | C02 | 117.0° | 119.9° |
| C12 | C11 | C07 | 121.9° | 119.4° |
| BR13 | C12 | C02 | 123.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C12 | 176.5° | 180.0° |
| F01 | C02 | C03 | F04 | 1.4° | 0.0° |
| F01 | C02 | C03 | C05 | 177.1° | 180.0° |
| F01 | C02 | C12 | C11 | 176.9° | 180.0° |
| F01 | C02 | C12 | BR13 | 2.5° | 0.0° |
| C02 | C03 | F04 | C05 | 178.6° | 179.9° |
| C02 | C03 | C05 | BR06 | 175.8° | 180.0° |
| C02 | C03 | C05 | C07 | 0.2° | 0.4° |
| C03 | C02 | C12 | C11 | 0.5° | 0.1° |
| C03 | C02 | C12 | BR13 | 178.8° | 180.0° |
| F04 | C03 | C05 | BR06 | 2.7° | 0.1° |
| F04 | C03 | C05 | C07 | 178.3° | 179.7° |
| F04 | C03 | C02 | C12 | 178.0° | 179.9° |
| C03 | C05 | BR06 | C07 | 175.4° | 179.7° |
| C03 | C05 | C07 | N08 | 179.5° | 180.0° |
| C05 | C03 | C02 | C12 | 0.6° | 0.0° |
| C03 | C05 | C07 | C11 | 0.3° | 0.7° |
| BR06 | C05 | C07 | N08 | 4.8° | 0.3° |
| BR06 | C05 | C07 | C11 | 175.4° | 179.6° |
| C05 | C07 | N08 | C11 | 179.8° | 179.4° |
| C05 | C07 | N08 | N09 | 178.9° | 180.0° |
| C05 | C07 | C11 | N10 | 179.8° | 179.6° |
| C05 | C07 | C11 | C12 | 0.3° | 0.7° |
| C05 | C07 | N08 | H081 | 1.1° | 0.0° |
| C07 | N08 | N09 | H081 | 180.0° | 180.0° |
| C07 | N08 | N09 | N10 | 1.8° | 1.0° |
| N08 | C07 | C11 | N10 | 0.3° | 0.1° |
| N08 | C07 | C11 | C12 | 179.5° | 179.9° |
| N08 | N09 | N10 | C11 | 1.6° | 1.0° |
| N09 | N08 | C07 | C11 | 1.3° | 0.6° |
| N09 | N10 | C11 | C12 | 179.4° | 179.2° |
| N09 | N10 | C11 | C07 | 0.8° | 0.5° |
| N10 | N09 | N08 | H081 | 178.2° | 179.0° |
| N10 | C11 | C12 | C07 | 179.8° | 179.7° |
| N10 | C11 | C12 | BR13 | 0.9° | 0.0° |
| N10 | C11 | C12 | C02 | 179.7° | 180.0° |
| C11 | C12 | BR13 | C02 | 179.4° | 180.0° |
| BR13 | C12 | C11 | C07 | 179.3° | 179.7° |
| C02 | C12 | C11 | C07 | 0.1° | 0.3° |
| C11 | C07 | N08 | H081 | 178.8° | 179.4° |
