QSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C07 | doub | 1.22Å | 1.26Å | |
| O08 | C07 | sing | 1.35Å | 1.26Å | |
| C07 | C06 | sing | 1.48Å | 1.52Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.95Å | |
| C03 | O10 | sing | 1.36Å | 1.40Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C07 | O08 | 120.5° | 120.0° |
| O09 | C07 | C06 | 118.3° | 120.0° |
| O08 | C07 | C06 | 121.2° | 120.0° |
| C07 | O08 | H1 | 109.5° | 117.0° |
| C07 | C06 | C05 | 118.4° | 120.1° |
| C07 | C06 | C01 | 121.3° | 120.1° |
| C05 | C06 | C01 | 120.3° | 119.8° |
| C06 | C05 | C04 | 119.9° | 119.9° |
| C06 | C05 | H051 | 120.1° | 120.0° |
| C06 | C01 | C02 | 120.1° | 119.9° |
| C06 | C01 | H011 | 120.0° | 120.1° |
| C05 | C04 | C03 | 119.8° | 120.1° |
| C05 | C04 | H041 | 120.1° | 120.0° |
| C04 | C05 | H051 | 120.1° | 120.0° |
| C01 | C02 | C03 | 119.3° | 120.1° |
| C01 | C02 | BR1 | 120.5° | 120.0° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C04 | C03 | C02 | 120.6° | 120.2° |
| C04 | C03 | O10 | 119.2° | 119.9° |
| C03 | C04 | H041 | 120.1° | 119.9° |
| C03 | C02 | BR1 | 120.2° | 119.9° |
| C02 | C03 | O10 | 120.2° | 119.9° |
| C03 | O10 | H101 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C07 | O08 | C06 | 179.7° | 179.9° |
| O09 | C07 | C06 | C05 | 10.5° | 0.1° |
| O09 | C07 | C06 | C01 | 169.3° | 179.5° |
| O09 | C07 | O08 | H1 | 0.0° | 0.1° |
| O08 | C07 | C06 | C05 | 169.2° | 180.0° |
| O08 | C07 | C06 | C01 | 11.0° | 0.6° |
| C07 | C06 | C05 | C01 | 179.9° | 179.4° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C07 | C06 | C01 | C02 | 180.0° | 179.9° |
| C07 | C06 | C01 | H011 | 0.0° | 0.3° |
| C07 | C06 | C05 | H051 | 0.1° | 0.3° |
| C06 | C07 | O08 | H1 | 179.6° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.8° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.0° | 0.3° |
| C05 | C06 | C01 | H011 | 179.9° | 179.7° |
| C06 | C05 | C04 | H041 | 179.9° | 179.8° |
| C01 | C06 | C05 | C04 | 0.1° | 0.6° |
| C06 | C01 | C02 | H011 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.0° | 0.2° |
| C06 | C01 | C02 | BR1 | 179.8° | 179.7° |
| C01 | C06 | C05 | H051 | 179.9° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | O10 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | BR1 | 179.9° | 180.0° |
| C01 | C02 | C03 | O10 | 179.8° | 180.0° |
| C04 | C03 | C02 | O10 | 179.7° | 180.0° |
| C04 | C03 | C02 | BR1 | 180.0° | 180.0° |
| C03 | C04 | C05 | H051 | 180.0° | 179.9° |
| C04 | C03 | O10 | H101 | 180.0° | 90.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 179.8° | 179.9° |
| C02 | C03 | O10 | H101 | 0.3° | 90.0° |
| BR1 | C02 | C03 | O10 | 0.4° | 0.0° |
| BR1 | C02 | C01 | H011 | 0.2° | 0.1° |
| O10 | C03 | C04 | H041 | 0.2° | 0.1° |
| H041 | C04 | C05 | H051 | 0.1° | 0.1° |
