QSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.26Å | |
| O12 | C10 | sing | 1.35Å | 1.26Å | |
| C10 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | BR2 | sing | 1.89Å | 1.88Å | |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.88Å | |
| C03 | O09 | sing | 1.36Å | 1.37Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| O09 | H3 | sing | 0.97Å | 0.95Å | |
| O12 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | O12 | 121.2° | 120.0° |
| O11 | C10 | C06 | 121.7° | 120.0° |
| O12 | C10 | C06 | 117.1° | 120.0° |
| C10 | O12 | H4 | 109.5° | 117.0° |
| C10 | C06 | C05 | 124.6° | 120.1° |
| C10 | C06 | C01 | 115.6° | 120.1° |
| C05 | C06 | C01 | 119.7° | 119.8° |
| C06 | C05 | C04 | 119.2° | 119.9° |
| C06 | C05 | H2 | 120.4° | 120.1° |
| C06 | C01 | C02 | 120.5° | 119.9° |
| C06 | C01 | H1 | 119.7° | 120.0° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C05 | C04 | BR2 | 122.4° | 120.0° |
| C04 | C05 | H2 | 120.4° | 120.0° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C01 | C02 | BR1 | 118.2° | 120.0° |
| C02 | C01 | H1 | 119.8° | 120.0° |
| C03 | C04 | BR2 | 116.9° | 120.0° |
| C04 | C03 | C02 | 119.7° | 120.2° |
| C04 | C03 | O09 | 119.6° | 119.9° |
| C03 | C02 | BR1 | 121.7° | 119.9° |
| C02 | C03 | O09 | 120.7° | 119.9° |
| C03 | O09 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | O12 | C06 | 177.9° | 179.9° |
| O11 | C10 | C06 | C05 | 9.2° | 0.1° |
| O11 | C10 | C06 | C01 | 169.1° | 180.0° |
| O11 | C10 | O12 | H4 | 0.0° | 0.1° |
| O12 | C10 | C06 | C05 | 172.9° | 180.0° |
| O12 | C10 | C06 | C01 | 8.7° | 0.0° |
| C10 | C06 | C05 | C01 | 178.3° | 180.0° |
| C10 | C06 | C05 | C04 | 179.4° | 179.5° |
| C10 | C06 | C01 | C02 | 178.7° | 180.0° |
| C10 | C06 | C01 | H1 | 1.4° | 0.2° |
| C10 | C06 | C05 | H2 | 0.6° | 0.3° |
| C06 | C10 | O12 | H4 | 177.9° | 180.0° |
| C06 | C05 | C04 | H2 | 180.0° | 179.1° |
| C05 | C06 | C01 | C02 | 0.2° | 0.0° |
| C06 | C05 | C04 | C03 | 1.4° | 0.9° |
| C06 | C05 | C04 | BR2 | 178.4° | 180.0° |
| C05 | C06 | C01 | H1 | 179.8° | 179.7° |
| C01 | C06 | C05 | C04 | 1.1° | 0.6° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.4° | 0.3° |
| C06 | C01 | C02 | BR1 | 179.6° | 179.7° |
| C01 | C06 | C05 | H2 | 178.9° | 179.7° |
| C05 | C04 | C03 | BR2 | 179.9° | 179.1° |
| C05 | C04 | C03 | C02 | 0.8° | 0.6° |
| C05 | C04 | C03 | O09 | 178.8° | 179.4° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | BR1 | 180.0° | 180.0° |
| C01 | C02 | C03 | O09 | 179.8° | 180.0° |
| C04 | C03 | C02 | O09 | 179.6° | 180.0° |
| C04 | C03 | C02 | BR1 | 179.9° | 180.0° |
| C03 | C04 | C05 | H2 | 178.5° | 180.0° |
| C04 | C03 | O09 | H3 | 180.0° | 89.9° |
| BR2 | C04 | C03 | C02 | 179.0° | 179.7° |
| BR2 | C04 | C03 | O09 | 1.3° | 0.2° |
| BR2 | C04 | C05 | H2 | 1.6° | 0.9° |
| C03 | C02 | C01 | H1 | 179.6° | 180.0° |
| C02 | C03 | O09 | H3 | 0.4° | 90.0° |
| BR1 | C02 | C03 | O09 | 0.2° | 0.1° |
| BR1 | C02 | C01 | H1 | 0.4° | 0.0° |
