14J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.22Å | 1.25Å | |
| C01 | C05 | sing | 1.40Å | 1.33Å | Aromatic |
| C01 | C02 | doub | 1.37Å | 1.37Å | Aromatic |
| C07 | C02 | sing | 1.46Å | 1.50Å | |
| C07 | O09 | sing | 1.35Å | 1.27Å | |
| C05 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.39Å | Aromatic |
| C04 | O03 | sing | 1.34Å | 1.40Å | Aromatic |
| C04 | BR1 | sing | 1.89Å | 1.91Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| O09 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C02 | 119.9° | 120.0° |
| O08 | C07 | O09 | 121.3° | 120.0° |
| C05 | C01 | C02 | 107.4° | 106.7° |
| C01 | C05 | C04 | 107.2° | 107.1° |
| C05 | C01 | H1 | 126.3° | 126.7° |
| C01 | C05 | H2 | 126.4° | 126.4° |
| C01 | C02 | C07 | 124.6° | 126.0° |
| C01 | C02 | O03 | 112.2° | 108.0° |
| C02 | C01 | H1 | 126.3° | 126.6° |
| C02 | C07 | O09 | 118.8° | 120.0° |
| C07 | C02 | O03 | 123.2° | 126.0° |
| C07 | O09 | H3 | 109.5° | 114.0° |
| C05 | C04 | O03 | 112.2° | 108.8° |
| C05 | C04 | BR1 | 124.2° | 125.6° |
| C04 | C05 | H2 | 126.4° | 126.4° |
| C02 | O03 | C04 | 101.0° | 109.4° |
| O03 | C04 | BR1 | 123.6° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C02 | C01 | 19.5° | 0.1° |
| O08 | C07 | C02 | O09 | 179.9° | 179.9° |
| O08 | C07 | C02 | O03 | 160.2° | 180.0° |
| O08 | C07 | O09 | H3 | 0.0° | 0.1° |
| C05 | C01 | C02 | H1 | 180.0° | 179.7° |
| C05 | C01 | C02 | C07 | 179.9° | 180.0° |
| C01 | C05 | C04 | H2 | 180.0° | 180.0° |
| C05 | C01 | C02 | O03 | 0.2° | 0.0° |
| C01 | C05 | C04 | O03 | 0.2° | 0.0° |
| C01 | C05 | C04 | BR1 | 179.9° | 179.9° |
| C01 | C02 | C07 | O03 | 179.6° | 179.9° |
| C01 | C02 | C07 | O09 | 160.5° | 180.0° |
| C02 | C01 | C05 | C04 | 0.0° | 0.0° |
| C01 | C02 | O03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C05 | H2 | 179.9° | 180.0° |
| C07 | C02 | O03 | C04 | 180.0° | 180.0° |
| C07 | C02 | C01 | H1 | 0.1° | 0.3° |
| C02 | C07 | O09 | H3 | 179.9° | 180.0° |
| O09 | C07 | C02 | O03 | 19.9° | 0.1° |
| C05 | C04 | O03 | C02 | 0.3° | 0.0° |
| C05 | C04 | O03 | BR1 | 180.0° | 179.9° |
| C04 | C05 | C01 | H1 | 179.9° | 179.7° |
| C02 | O03 | C04 | BR1 | 179.7° | 179.9° |
| O03 | C02 | C01 | H1 | 179.7° | 179.7° |
| O03 | C04 | C05 | H2 | 179.9° | 180.0° |
| BR1 | C04 | C05 | H2 | 0.1° | 0.1° |
| H1 | C01 | C05 | H2 | 0.1° | 0.3° |
