QWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | trip | 1.17Å | 1.17Å | |
| O10 | C10 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.47Å | 1.43Å | |
| S12 | C13 | sing | 1.81Å | 1.82Å | |
| S12 | C12 | sing | 1.81Å | 1.81Å | |
| O9 | C9 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | O11 | sing | 1.43Å | 1.44Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| O8 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O11 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | S1 | sing | 1.81Å | 1.81Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| S1 | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | HC4 | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C6 | HC6B | sing | 1.09Å | 1.10Å | |
| C6 | HC6A | sing | 1.09Å | 1.10Å | |
| C10 | HC10 | sing | 1.09Å | 1.10Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| C11 | HC11 | sing | 1.09Å | 1.10Å | |
| C7 | HC7 | sing | 1.09Å | 1.10Å | |
| C8 | HC8 | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | HC15 | sing | 1.05Å | 1.06Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 178.8° | 180.0° |
| C14 | C15 | HC15 | 180.0° | 180.0° |
| O10 | C10 | C9 | 109.2° | 109.5° |
| O10 | C10 | C11 | 109.0° | 109.5° |
| O10 | C10 | HC10 | 110.2° | 109.6° |
| C10 | O10 | HO10 | 109.5° | 114.0° |
| C14 | C13 | S12 | 113.9° | 109.5° |
| C14 | C13 | H13A | 108.3° | 109.5° |
| C14 | C13 | H13B | 108.3° | 109.5° |
| C13 | S12 | C12 | 102.9° | 103.0° |
| S12 | C13 | H13A | 108.4° | 109.5° |
| S12 | C13 | H13B | 108.4° | 109.5° |
| S12 | C12 | C11 | 114.0° | 109.5° |
| S12 | C12 | H12B | 108.3° | 109.5° |
| S12 | C12 | H12A | 108.3° | 109.5° |
| O9 | C9 | C10 | 109.7° | 109.5° |
| O9 | C9 | C8 | 109.5° | 109.6° |
| O9 | C9 | HC9 | 109.7° | 109.6° |
| C9 | O9 | HO9 | 109.5° | 113.9° |
| C9 | C10 | C11 | 111.0° | 109.2° |
| C10 | C9 | C8 | 111.3° | 109.0° |
| C9 | C10 | HC10 | 108.8° | 109.5° |
| C10 | C9 | HC9 | 108.3° | 109.5° |
| C10 | C11 | C12 | 112.4° | 109.5° |
| C10 | C11 | O11 | 109.9° | 109.4° |
| C11 | C10 | HC10 | 108.7° | 109.5° |
| C10 | C11 | HC11 | 109.3° | 109.5° |
| C9 | C8 | O8 | 110.1° | 109.5° |
| C9 | C8 | C7 | 109.3° | 109.2° |
| C8 | C9 | HC9 | 108.3° | 109.5° |
| C9 | C8 | HC8 | 108.6° | 109.5° |
| C12 | C11 | O11 | 105.3° | 109.5° |
| C12 | C11 | HC11 | 109.3° | 109.4° |
| C11 | C12 | H12B | 108.3° | 109.5° |
| C11 | C12 | H12A | 108.3° | 109.4° |
| C11 | O11 | C7 | 112.2° | 114.1° |
| O11 | C11 | HC11 | 110.6° | 109.5° |
| O6 | C6 | C5 | 111.6° | 109.5° |
| O6 | C6 | HC6B | 108.9° | 109.4° |
| O6 | C6 | HC6A | 108.9° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O8 | C8 | C7 | 110.3° | 109.5° |
| O8 | C8 | HC8 | 110.0° | 109.6° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C8 | C7 | O11 | 110.0° | 109.4° |
| C8 | C7 | S1 | 111.8° | 109.5° |
| C8 | C7 | HC7 | 108.2° | 109.4° |
| C7 | C8 | HC8 | 108.5° | 109.5° |
| C6 | C5 | O5 | 107.1° | 109.5° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C6 | C5 | HC5 | 108.4° | 109.5° |
| C5 | C6 | HC6B | 108.9° | 109.5° |
| C5 | C6 | HC6A | 108.9° | 109.5° |
| O11 | C7 | S1 | 111.8° | 109.5° |
| O11 | C7 | HC7 | 109.6° | 109.5° |
| C7 | S1 | C1 | 101.2° | 103.0° |
| S1 | C7 | HC7 | 105.3° | 109.5° |
| C5 | O5 | C1 | 112.8° | 114.1° |
| O5 | C5 | C4 | 110.1° | 109.4° |
| O5 | C5 | HC5 | 109.4° | 109.5° |
| O5 | C1 | S1 | 110.7° | 109.5° |
| O5 | C1 | C2 | 110.5° | 109.4° |
| O5 | C1 | HC1 | 110.0° | 109.5° |
| C5 | C4 | O4 | 109.2° | 109.6° |
| C5 | C4 | C3 | 109.7° | 109.2° |
| C5 | C4 | HC4 | 108.8° | 109.5° |
| C4 | C5 | HC5 | 108.2° | 109.5° |
| S1 | C1 | C2 | 111.5° | 109.5° |
| S1 | C1 | HC1 | 105.6° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.2° |
| C1 | C2 | O2 | 110.6° | 109.5° |
| C2 | C1 | HC1 | 108.5° | 109.4° |
| C1 | C2 | HC2 | 108.0° | 109.5° |
| O4 | C4 | C3 | 110.0° | 109.5° |
| O4 | C4 | HC4 | 110.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.4° | 109.1° |
| C4 | C3 | O3 | 111.1° | 109.5° |
| C3 | C4 | HC4 | 108.8° | 109.5° |
| C4 | C3 | HC3 | 107.8° | 109.6° |
| C3 | C2 | O2 | 110.7° | 109.6° |
| C2 | C3 | O3 | 110.4° | 109.5° |
| C2 | C3 | HC3 | 107.8° | 109.6° |
| C3 | C2 | HC2 | 108.1° | 109.5° |
| O2 | C2 | HC2 | 109.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | HC3 | 109.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| HC6B | C6 | HC6A | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | S12 | 69.8° | 144.4° |
| C15 | C14 | C13 | H13A | 169.5° | 24.4° |
| C15 | C14 | C13 | H13B | 50.9° | 95.6° |
| O10 | C10 | C9 | O9 | 68.1° | 63.2° |
| O10 | C10 | C9 | C11 | 120.2° | 119.9° |
| O10 | C10 | C9 | HC10 | 120.2° | 120.2° |
| O10 | C10 | C11 | HC10 | 120.2° | 120.2° |
| O10 | C10 | C9 | C8 | 170.5° | 176.9° |
| O10 | C10 | C11 | C12 | 68.9° | 62.5° |
| O10 | C10 | C11 | O11 | 174.1° | 177.5° |
| O10 | C10 | C9 | HC9 | 51.6° | 57.0° |
| O10 | C10 | C11 | HC11 | 52.6° | 57.5° |
| C14 | C13 | S12 | H13A | 120.7° | 120.0° |
| C14 | C13 | S12 | H13B | 120.6° | 120.0° |
| C14 | C13 | S12 | C12 | 118.2° | 180.0° |
| C14 | C13 | H13A | H13B | 117.9° | 120.0° |
| C13 | C14 | C15 | HC15 | 176.1° | 177.3° |
| C13 | S12 | C12 | C11 | 156.5° | 180.0° |
| C13 | S12 | C12 | H12B | 82.8° | 60.0° |
| C13 | S12 | C12 | H12A | 35.9° | 60.1° |
| S12 | C13 | H13A | H13B | 118.0° | 120.0° |
| S12 | C12 | C11 | C10 | 75.9° | 175.0° |
| S12 | C12 | C11 | H12B | 120.7° | 120.0° |
| S12 | C12 | C11 | H12A | 120.7° | 119.9° |
| S12 | C12 | C11 | O11 | 164.4° | 65.0° |
| S12 | C12 | C11 | HC11 | 45.6° | 55.0° |
| S12 | C12 | H12B | H12A | 117.9° | 120.0° |
| C12 | S12 | C13 | H13A | 121.1° | 60.0° |
| C12 | S12 | C13 | H13B | 2.4° | 60.0° |
| O9 | C9 | C10 | C8 | 121.4° | 119.9° |
| O9 | C9 | C10 | HC9 | 119.7° | 120.2° |
| O9 | C9 | C10 | C11 | 171.7° | 176.8° |
| O9 | C9 | C8 | HC9 | 119.6° | 120.3° |
| O9 | C9 | C8 | O8 | 65.4° | 63.3° |
| O9 | C9 | C8 | C7 | 173.3° | 176.8° |
| O9 | C9 | C10 | HC10 | 52.2° | 56.9° |
| O9 | C9 | C8 | HC8 | 55.0° | 56.9° |
| C9 | C10 | C11 | HC10 | 119.6° | 119.9° |
| C10 | C9 | C8 | HC9 | 118.9° | 119.9° |
| C9 | C10 | C11 | C12 | 170.8° | 177.6° |
| C9 | C10 | C11 | O11 | 53.8° | 57.6° |
| C10 | C9 | C8 | O8 | 173.1° | 176.9° |
| C10 | C9 | C8 | C7 | 51.8° | 56.9° |
| C9 | C10 | C11 | HC11 | 67.7° | 62.4° |
| C10 | C9 | C8 | HC8 | 66.5° | 62.9° |
| C10 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C10 | O10 | HO10 | 180.0° | 60.0° |
| C11 | C10 | C9 | C8 | 50.4° | 56.9° |
| C10 | C11 | C12 | O11 | 119.7° | 120.0° |
| C10 | C11 | C12 | HC11 | 121.5° | 120.0° |
| C10 | C11 | O11 | HC11 | 120.7° | 120.0° |
| C10 | C11 | O11 | C7 | 62.0° | 61.1° |
| C11 | C10 | C9 | HC9 | 68.6° | 62.9° |
| C10 | C11 | C12 | H12B | 163.4° | 55.0° |
| C10 | C11 | C12 | H12A | 44.8° | 65.0° |
| C11 | C10 | O10 | HO10 | 58.7° | 179.7° |
| C9 | C8 | O8 | C7 | 120.7° | 119.7° |
| C9 | C8 | O8 | HC8 | 119.6° | 120.1° |
| C9 | C8 | C7 | HC8 | 118.3° | 119.9° |
| C9 | C8 | C7 | O11 | 58.1° | 57.6° |
| C9 | C8 | C7 | S1 | 177.0° | 177.6° |
| C8 | C9 | C10 | HC10 | 69.2° | 63.0° |
| C9 | C8 | C7 | HC7 | 61.6° | 62.4° |
| C9 | C8 | O8 | HO8 | 180.0° | 180.0° |
| C8 | C9 | O9 | HO9 | 57.5° | 60.5° |
| C12 | C11 | O11 | HC11 | 117.9° | 120.0° |
| C12 | C11 | O11 | C7 | 176.6° | 178.9° |
| C12 | C11 | C10 | HC10 | 51.2° | 57.7° |
| C11 | C12 | H12B | H12A | 117.9° | 120.0° |
| C11 | O11 | C7 | C8 | 64.6° | 61.1° |
| C11 | O11 | C7 | S1 | 170.5° | 178.9° |
| O11 | C11 | C10 | HC10 | 65.8° | 62.3° |
| C11 | O11 | C7 | HC7 | 54.2° | 58.8° |
| O11 | C11 | C12 | H12B | 43.7° | 175.0° |
| O11 | C11 | C12 | H12A | 74.9° | 54.9° |
| O6 | C6 | C5 | HC6B | 120.3° | 120.0° |
| O6 | C6 | C5 | HC6A | 120.3° | 120.0° |
| O6 | C6 | C5 | O5 | 88.7° | 65.1° |
| O6 | C6 | C5 | C4 | 149.5° | 175.0° |
| O6 | C6 | C5 | HC5 | 29.1° | 55.0° |
| O6 | C6 | HC6B | HC6A | 119.0° | 119.9° |
| O8 | C8 | C7 | HC8 | 120.6° | 120.2° |
| O8 | C8 | C7 | O11 | 179.3° | 177.5° |
| O8 | C8 | C7 | S1 | 55.9° | 62.5° |
| O8 | C8 | C9 | HC9 | 54.1° | 57.0° |
| O8 | C8 | C7 | HC7 | 59.6° | 57.5° |
| C8 | C7 | O11 | S1 | 124.8° | 120.0° |
| C8 | C7 | O11 | HC7 | 118.8° | 119.9° |
| C8 | C7 | S1 | HC7 | 117.2° | 120.0° |
| C8 | C7 | S1 | C1 | 166.3° | 175.0° |
| C7 | C8 | C9 | HC9 | 67.2° | 62.9° |
| C7 | C8 | O8 | HO8 | 59.3° | 60.3° |
| C6 | C5 | O5 | C4 | 124.0° | 119.9° |
| C6 | C5 | O5 | HC5 | 117.2° | 120.0° |
| C6 | C5 | O5 | C1 | 174.2° | 178.9° |
| C6 | C5 | C4 | HC5 | 120.5° | 120.0° |
| C6 | C5 | C4 | O4 | 56.2° | 57.7° |
| C6 | C5 | C4 | C3 | 176.9° | 177.6° |
| C6 | C5 | C4 | HC4 | 64.2° | 62.5° |
| C5 | C6 | HC6B | HC6A | 119.0° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O11 | C7 | S1 | HC7 | 119.0° | 120.1° |
| O11 | C7 | S1 | C1 | 42.5° | 65.0° |
| C7 | O11 | C11 | HC11 | 58.7° | 58.9° |
| O11 | C7 | C8 | HC8 | 60.2° | 62.3° |
| C7 | S1 | C1 | O5 | 61.0° | 65.1° |
| C7 | S1 | C1 | C2 | 175.6° | 175.0° |
| C7 | S1 | C1 | HC1 | 58.0° | 55.0° |
| S1 | C7 | C8 | HC8 | 64.7° | 57.7° |
| O5 | C5 | C4 | HC5 | 119.5° | 120.0° |
| C5 | O5 | C1 | S1 | 174.6° | 178.8° |
| C5 | O5 | C1 | C2 | 61.3° | 61.2° |
| O5 | C5 | C4 | O4 | 63.8° | 62.3° |
| O5 | C5 | C4 | C3 | 56.8° | 57.6° |
| O5 | C5 | C4 | HC4 | 175.7° | 177.6° |
| C5 | O5 | C1 | HC1 | 58.4° | 58.7° |
| O5 | C5 | C6 | HC6B | 31.6° | 174.9° |
| O5 | C5 | C6 | HC6A | 150.9° | 54.9° |
| C1 | O5 | C5 | C4 | 61.8° | 61.2° |
| O5 | C1 | S1 | C2 | 123.4° | 119.9° |
| O5 | C1 | S1 | HC1 | 118.9° | 120.1° |
| O5 | C1 | C2 | HC1 | 120.6° | 119.9° |
| O5 | C1 | C2 | C3 | 56.2° | 57.6° |
| O5 | C1 | C2 | O2 | 178.7° | 177.5° |
| C1 | O5 | C5 | HC5 | 57.0° | 58.8° |
| O5 | C1 | C2 | HC2 | 61.5° | 62.3° |
| C5 | C4 | O4 | C3 | 120.4° | 119.7° |
| C5 | C4 | O4 | HC4 | 119.5° | 120.2° |
| C5 | C4 | C3 | HC4 | 118.9° | 119.9° |
| C5 | C4 | C3 | C2 | 53.8° | 57.0° |
| C5 | C4 | C3 | O3 | 176.6° | 176.8° |
| C5 | C4 | C3 | HC3 | 63.8° | 63.0° |
| C4 | C5 | C6 | HC6B | 90.2° | 55.0° |
| C4 | C5 | C6 | HC6A | 29.2° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| S1 | C1 | C2 | HC1 | 115.8° | 120.1° |
| S1 | C1 | C2 | C3 | 179.7° | 177.6° |
| S1 | C1 | C2 | O2 | 57.8° | 62.5° |
| S1 | C1 | C2 | HC2 | 62.0° | 57.7° |
| C1 | S1 | C7 | HC7 | 76.5° | 55.0° |
| C1 | C2 | C3 | C4 | 53.2° | 57.0° |
| C1 | C2 | C3 | O2 | 122.5° | 119.9° |
| C1 | C2 | C3 | HC2 | 117.7° | 119.9° |
| C1 | C2 | O2 | HC2 | 118.9° | 120.1° |
| C1 | C2 | C3 | O3 | 176.4° | 176.8° |
| C1 | C2 | C3 | HC3 | 64.3° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O4 | C4 | C3 | HC4 | 121.0° | 120.1° |
| O4 | C4 | C3 | C2 | 66.4° | 63.0° |
| O4 | C4 | C3 | O3 | 56.5° | 56.9° |
| O4 | C4 | C3 | HC3 | 176.1° | 177.1° |
| O4 | C4 | C5 | HC5 | 176.7° | 177.7° |
| C4 | C3 | C2 | O3 | 123.2° | 119.9° |
| C4 | C3 | C2 | HC3 | 117.6° | 119.9° |
| C4 | C3 | C2 | O2 | 175.7° | 176.9° |
| C4 | C3 | O3 | HC3 | 118.8° | 120.2° |
| C3 | C4 | C5 | HC5 | 62.7° | 62.4° |
| C4 | C3 | C2 | HC2 | 64.4° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 59.6° | 60.0° |
| C3 | C2 | O2 | HC2 | 119.0° | 120.2° |
| C2 | C3 | O3 | HC3 | 118.4° | 120.2° |
| C2 | C3 | C4 | HC4 | 172.7° | 176.9° |
| C3 | C2 | C1 | HC1 | 64.5° | 62.4° |
| C3 | C2 | O2 | HO2 | 57.9° | 179.7° |
| C2 | C3 | O3 | HO3 | 57.2° | 60.4° |
| O2 | C2 | C3 | O3 | 61.1° | 63.3° |
| O2 | C2 | C3 | HC3 | 58.2° | 56.9° |
| O2 | C2 | C1 | HC1 | 58.1° | 57.6° |
| O3 | C3 | C4 | HC4 | 64.5° | 63.2° |
| O3 | C3 | C2 | HC2 | 58.7° | 57.0° |
| HC4 | C4 | C3 | HC3 | 55.1° | 57.0° |
| HC4 | C4 | C5 | HC5 | 56.2° | 57.5° |
| HC4 | C4 | O4 | HO4 | 60.5° | 60.1° |
| HC3 | C3 | C2 | HC2 | 178.0° | 177.2° |
| HC3 | C3 | O3 | HO3 | 61.2° | 59.8° |
| HC5 | C5 | C6 | HC6B | 149.4° | 65.0° |
| HC5 | C5 | C6 | HC6A | 91.2° | 175.0° |
| HC1 | C1 | C2 | HC2 | 177.8° | 177.7° |
| HC2 | C2 | O2 | HO2 | 61.1° | 60.1° |
| HC6B | C6 | O6 | HO6 | 59.7° | 60.0° |
| HC6A | C6 | O6 | HO6 | 59.7° | 60.0° |
| HC10 | C10 | C9 | HC9 | 171.8° | 177.2° |
| HC10 | C10 | C11 | HC11 | 172.7° | 177.7° |
| HC10 | C10 | O10 | HO10 | 60.6° | 60.2° |
| HC9 | C9 | C8 | HC8 | 174.6° | 177.2° |
| HC9 | C9 | O9 | HO9 | 61.2° | 59.8° |
| HC11 | C11 | C12 | H12B | 75.1° | 65.0° |
| HC11 | C11 | C12 | H12A | 166.3° | 175.0° |
| HC7 | C7 | C8 | HC8 | 179.9° | 177.7° |
| HC8 | C8 | O8 | HO8 | 60.4° | 59.8° |
