QTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH | C01 | sing | 1.51Å | 1.53Å | |
| CH | OH | doub | 1.21Å | 1.19Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C06 | sing | 1.51Å | 1.50Å | |
| S01 | C06 | sing | 1.76Å | 1.70Å | Aromatic |
| S01 | C04 | sing | 1.76Å | 1.71Å | Aromatic |
| C06 | C07 | doub | 1.33Å | 1.37Å | Aromatic |
| C07 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.33Å | 1.40Å | Aromatic |
| CH | O1 | sing | 1.34Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | CH | OH | 122.6° | 120.0° |
| CH | C01 | C02 | 109.9° | 109.5° |
| C01 | CH | O1 | 116.9° | 120.0° |
| CH | C01 | H1 | 109.4° | 109.5° |
| CH | C01 | H2 | 109.4° | 109.4° |
| OH | CH | O1 | 120.5° | 120.0° |
| C01 | C02 | C06 | 105.6° | 109.5° |
| C02 | C01 | H1 | 109.3° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C01 | C02 | H3 | 110.4° | 109.5° |
| C01 | C02 | H4 | 110.4° | 109.4° |
| C02 | C06 | S01 | 123.8° | 125.2° |
| C02 | C06 | C07 | 123.7° | 125.2° |
| C06 | C02 | H3 | 110.4° | 109.5° |
| C06 | C02 | H4 | 110.5° | 109.4° |
| C06 | S01 | C04 | 92.2° | 91.0° |
| S01 | C06 | C07 | 112.4° | 109.6° |
| S01 | C04 | C03 | 110.3° | 109.6° |
| S01 | C04 | H6 | 124.9° | 125.1° |
| C06 | C07 | C03 | 112.2° | 114.9° |
| C06 | C07 | H7 | 123.9° | 122.6° |
| C07 | C03 | C04 | 112.8° | 114.9° |
| C07 | C03 | H5 | 123.6° | 122.6° |
| C03 | C07 | H7 | 123.9° | 122.5° |
| C04 | C03 | H5 | 123.6° | 122.5° |
| C03 | C04 | H6 | 124.9° | 125.3° |
| CH | O1 | H8 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | CH | OH | O1 | 180.0° | 179.8° |
| CH | C01 | C02 | H1 | 120.1° | 120.0° |
| CH | C01 | C02 | H2 | 120.1° | 120.0° |
| CH | C01 | C02 | C06 | 82.3° | 180.0° |
| CH | C01 | H1 | H2 | 119.8° | 120.0° |
| CH | C01 | C02 | H3 | 158.3° | 59.9° |
| CH | C01 | C02 | H4 | 37.1° | 60.0° |
| C01 | CH | O1 | H8 | 180.0° | 180.0° |
| OH | CH | C01 | C02 | 50.3° | 0.0° |
| OH | CH | C01 | H1 | 170.4° | 120.0° |
| OH | CH | C01 | H2 | 69.8° | 120.0° |
| OH | CH | O1 | H8 | 0.0° | 0.2° |
| C01 | C02 | C06 | H3 | 119.4° | 120.1° |
| C01 | C02 | C06 | H4 | 119.4° | 120.0° |
| C01 | C02 | C06 | S01 | 76.6° | 90.1° |
| C01 | C02 | C06 | C07 | 103.4° | 90.0° |
| C02 | C01 | CH | O1 | 129.7° | 179.8° |
| C02 | C01 | H1 | H2 | 119.8° | 120.0° |
| C01 | C02 | H3 | H4 | 121.8° | 120.0° |
| C02 | C06 | S01 | C07 | 180.0° | 179.9° |
| C02 | C06 | S01 | C04 | 179.0° | 179.8° |
| C02 | C06 | C07 | C03 | 178.5° | 180.0° |
| C06 | C02 | C01 | H1 | 37.8° | 60.0° |
| C06 | C02 | C01 | H2 | 157.6° | 60.0° |
| C06 | C02 | H3 | H4 | 121.8° | 120.0° |
| C02 | C06 | C07 | H7 | 1.5° | 0.1° |
| S01 | C06 | C07 | C03 | 1.5° | 0.1° |
| C06 | S01 | C04 | C03 | 0.2° | 0.2° |
| S01 | C06 | C02 | H3 | 42.8° | 149.8° |
| S01 | C06 | C02 | H4 | 164.0° | 29.8° |
| C06 | S01 | C04 | H6 | 179.8° | 179.9° |
| S01 | C06 | C07 | H7 | 178.5° | 180.0° |
| C04 | S01 | C06 | C07 | 1.0° | 0.1° |
| S01 | C04 | C03 | C07 | 0.5° | 0.3° |
| S01 | C04 | C03 | H6 | 180.0° | 179.9° |
| S01 | C04 | C03 | H5 | 179.5° | 180.0° |
| C06 | C07 | C03 | H7 | 180.0° | 180.0° |
| C06 | C07 | C03 | C04 | 1.3° | 0.2° |
| C07 | C06 | C02 | H3 | 137.2° | 30.1° |
| C07 | C06 | C02 | H4 | 16.0° | 150.1° |
| C06 | C07 | C03 | H5 | 178.7° | 180.0° |
| C07 | C03 | C04 | H5 | 180.0° | 179.8° |
| C07 | C03 | C04 | H6 | 179.4° | 179.8° |
| C04 | C03 | C07 | H7 | 178.7° | 179.8° |
| O1 | CH | C01 | H1 | 9.6° | 59.8° |
| O1 | CH | C01 | H2 | 110.3° | 60.3° |
| H1 | C01 | C02 | H3 | 81.6° | 180.0° |
| H1 | C01 | C02 | H4 | 157.2° | 60.0° |
| H2 | C01 | C02 | H3 | 38.2° | 60.0° |
| H2 | C01 | C02 | H4 | 83.0° | 180.0° |
| H5 | C03 | C04 | H6 | 0.5° | 0.1° |
| H5 | C03 | C07 | H7 | 1.3° | 0.0° |
