PTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | S1 | sing | 1.81Å | 1.84Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| O1 | C5 | sing | 1.43Å | 1.51Å | |
| S1 | C7 | sing | 1.81Å | 1.81Å | |
| C2 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| O5 | C6 | sing | 1.43Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | S1 | 105.4° | 109.5° |
| O1 | C1 | C2 | 114.1° | 109.4° |
| C1 | O1 | C5 | 111.2° | 114.1° |
| O1 | C1 | H1 | 109.1° | 109.5° |
| S1 | C1 | C2 | 109.3° | 109.5° |
| C1 | S1 | C7 | 101.3° | 103.0° |
| S1 | C1 | H1 | 113.9° | 109.5° |
| C1 | C2 | O2 | 112.7° | 109.5° |
| C1 | C2 | C3 | 113.3° | 109.2° |
| C2 | C1 | H1 | 105.2° | 109.5° |
| C1 | C2 | H2 | 104.8° | 109.5° |
| O1 | C5 | C4 | 107.9° | 109.4° |
| O1 | C5 | C6 | 99.7° | 109.5° |
| O1 | C5 | H5 | 121.6° | 109.5° |
| S1 | C7 | C8 | 113.2° | 109.5° |
| S1 | C7 | H7 | 108.2° | 109.5° |
| S1 | C7 | H7A | 108.3° | 109.5° |
| O2 | C2 | C3 | 110.8° | 109.6° |
| O2 | C2 | H2 | 107.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 110.3° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.1° |
| C3 | C2 | H2 | 107.0° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| O3 | C3 | C4 | 112.5° | 109.5° |
| O3 | C3 | H3 | 107.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 105.5° | 109.5° |
| C3 | C4 | C5 | 114.6° | 109.1° |
| C4 | C3 | H3 | 106.9° | 109.6° |
| C3 | C4 | H4 | 108.9° | 109.6° |
| O4 | C4 | C5 | 109.7° | 109.5° |
| O4 | C4 | H4 | 113.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 121.6° | 109.5° |
| C5 | C4 | H4 | 104.6° | 109.6° |
| C4 | C5 | H5 | 99.7° | 109.5° |
| C5 | C6 | O5 | 104.9° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C5 | C6 | H6 | 111.0° | 109.5° |
| C5 | C6 | H6A | 111.0° | 109.5° |
| C6 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C6 | H6 | 111.0° | 109.5° |
| O5 | C6 | H6A | 111.0° | 109.4° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C8 | C7 | H7 | 108.2° | 109.5° |
| C8 | C7 | H7A | 108.2° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.5° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | C14 | 119.6° | 120.0° |
| C9 | C8 | H8 | 108.6° | 109.5° |
| C9 | C8 | H8A | 108.6° | 109.5° |
| C10 | C9 | C14 | 120.1° | 119.9° |
| C9 | C10 | C11 | 118.1° | 120.0° |
| C9 | C10 | H10 | 121.0° | 119.9° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | H14 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H10 | 120.9° | 120.1° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C13 | H13 | 119.5° | 119.9° |
| C13 | C14 | H14 | 119.4° | 120.1° |
| H6 | C6 | H6A | 107.9° | 109.5° |
| H7 | C7 | H7A | 110.7° | 109.5° |
| H8 | C8 | H8A | 110.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | S1 | C2 | 123.1° | 120.0° |
| O1 | C1 | S1 | H1 | 119.6° | 120.0° |
| O1 | C1 | C2 | H1 | 119.5° | 120.0° |
| O1 | C1 | S1 | C7 | 61.5° | 65.0° |
| O1 | C1 | C2 | O2 | 175.7° | 177.5° |
| O1 | C1 | C2 | C3 | 48.9° | 57.5° |
| C1 | O1 | C5 | C4 | 59.7° | 61.2° |
| C1 | O1 | C5 | C6 | 172.4° | 178.9° |
| O1 | C1 | C2 | H2 | 67.4° | 62.4° |
| C1 | O1 | C5 | H5 | 54.3° | 58.8° |
| S1 | C1 | C2 | H1 | 122.7° | 120.0° |
| S1 | C1 | O1 | C5 | 177.0° | 178.8° |
| S1 | C1 | C2 | O2 | 66.6° | 62.5° |
| S1 | C1 | C2 | C3 | 166.6° | 177.5° |
| C1 | S1 | C7 | C8 | 167.8° | 180.0° |
| S1 | C1 | C2 | H2 | 50.3° | 57.6° |
| C1 | S1 | C7 | H7 | 72.2° | 60.0° |
| C1 | S1 | C7 | H7A | 47.8° | 60.0° |
| C2 | C1 | O1 | C5 | 57.1° | 61.1° |
| C2 | C1 | S1 | C7 | 175.4° | 175.0° |
| C1 | C2 | O2 | C3 | 128.2° | 119.8° |
| C1 | C2 | O2 | H2 | 115.1° | 120.1° |
| C1 | C2 | C3 | H2 | 115.0° | 119.9° |
| C1 | C2 | C3 | O3 | 168.6° | 176.8° |
| C1 | C2 | C3 | C4 | 43.5° | 57.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | H3 | 73.8° | 63.0° |
| O1 | C5 | C4 | C3 | 57.6° | 57.6° |
| O1 | C5 | C4 | O4 | 60.8° | 62.3° |
| O1 | C5 | C4 | C6 | 114.1° | 120.0° |
| O1 | C5 | C4 | H5 | 127.9° | 120.0° |
| O1 | C5 | C6 | H5 | 127.9° | 120.1° |
| O1 | C5 | C6 | O5 | 178.4° | 65.0° |
| C5 | O1 | C1 | H1 | 60.3° | 58.8° |
| O1 | C5 | C4 | H4 | 176.7° | 177.6° |
| O1 | C5 | C6 | H6 | 58.4° | 175.0° |
| O1 | C5 | C6 | H6A | 61.6° | 55.0° |
| S1 | C7 | C8 | H7 | 120.0° | 120.0° |
| S1 | C7 | C8 | H7A | 120.0° | 120.0° |
| S1 | C7 | C8 | C9 | 178.0° | 180.0° |
| C7 | S1 | C1 | H1 | 58.1° | 55.0° |
| S1 | C7 | H7 | H7A | 118.5° | 120.0° |
| S1 | C7 | C8 | H8 | 58.0° | 60.0° |
| S1 | C7 | C8 | H8A | 62.0° | 60.0° |
| O2 | C2 | C3 | H2 | 117.2° | 120.1° |
| O2 | C2 | C3 | O3 | 63.6° | 63.2° |
| O2 | C2 | C3 | C4 | 171.3° | 176.9° |
| O2 | C2 | C1 | H1 | 56.2° | 57.6° |
| O2 | C2 | C3 | H3 | 53.9° | 57.0° |
| C2 | C3 | O3 | C4 | 124.1° | 119.6° |
| C2 | C3 | O3 | H3 | 118.7° | 120.1° |
| C2 | C3 | C4 | H3 | 118.7° | 119.9° |
| C2 | C3 | C4 | O4 | 70.6° | 62.9° |
| C2 | C3 | C4 | C5 | 50.1° | 57.0° |
| C3 | C2 | C1 | H1 | 70.6° | 62.4° |
| C3 | C2 | O2 | HO2 | 51.8° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 166.8° | 176.9° |
| O3 | C3 | C4 | H3 | 117.4° | 120.2° |
| O3 | C3 | C4 | O4 | 53.3° | 56.9° |
| O3 | C3 | C4 | C5 | 174.0° | 176.8° |
| O3 | C3 | C2 | H2 | 53.6° | 56.9° |
| O3 | C3 | C4 | H4 | 69.3° | 63.2° |
| C3 | C4 | O4 | C5 | 123.8° | 119.7° |
| C3 | C4 | O4 | H4 | 119.3° | 120.2° |
| C3 | C4 | C5 | H4 | 119.2° | 119.9° |
| C3 | C4 | C5 | C6 | 171.6° | 177.6° |
| C4 | C3 | C2 | H2 | 71.5° | 63.0° |
| C4 | C3 | O3 | HO3 | 55.9° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 70.3° | 62.4° |
| O4 | C4 | C5 | H4 | 122.5° | 120.1° |
| O4 | C4 | C5 | C6 | 53.3° | 57.7° |
| O4 | C4 | C3 | H3 | 170.7° | 177.2° |
| O4 | C4 | C5 | H5 | 171.3° | 177.7° |
| C4 | C5 | C6 | H5 | 113.9° | 120.0° |
| C4 | C5 | C6 | O5 | 60.3° | 175.1° |
| C5 | C4 | C3 | H3 | 68.6° | 62.9° |
| C5 | C4 | O4 | HO4 | 56.2° | 179.7° |
| C4 | C5 | C6 | H6 | 59.8° | 55.1° |
| C4 | C5 | C6 | H6A | 179.7° | 65.0° |
| C5 | C6 | O5 | H6 | 120.0° | 120.0° |
| C5 | C6 | O5 | H6A | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 69.2° | 62.5° |
| C5 | C6 | O5 | HO5 | 180.0° | 180.0° |
| C5 | C6 | H6 | H6A | 121.8° | 120.1° |
| O5 | C6 | C5 | H5 | 53.7° | 55.0° |
| O5 | C6 | H6 | H6A | 121.9° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 89.6° | 90.0° |
| C7 | C8 | C9 | C14 | 83.1° | 90.2° |
| C8 | C7 | H7 | H7A | 118.4° | 120.0° |
| C7 | C8 | H8 | H8A | 119.0° | 120.0° |
| C8 | C9 | C10 | C14 | 172.6° | 179.8° |
| C8 | C9 | C10 | C11 | 177.0° | 180.0° |
| C8 | C9 | C14 | C13 | 179.4° | 179.8° |
| C9 | C8 | C7 | H7 | 62.0° | 60.0° |
| C9 | C8 | C7 | H7A | 58.0° | 60.0° |
| C9 | C8 | H8 | H8A | 119.0° | 120.0° |
| C8 | C9 | C10 | H10 | 3.0° | 0.0° |
| C8 | C9 | C14 | H14 | 0.6° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C14 | C13 | 6.8° | 0.4° |
| C10 | C9 | C8 | H8 | 30.4° | 30.0° |
| C10 | C9 | C8 | H8A | 150.5° | 150.0° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C10 | C9 | C14 | H14 | 173.2° | 179.8° |
| C14 | C9 | C10 | C11 | 4.4° | 0.2° |
| C9 | C14 | C13 | C12 | 5.0° | 0.4° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C14 | C9 | C8 | H8 | 156.9° | 149.7° |
| C14 | C9 | C8 | H8A | 36.9° | 29.8° |
| C14 | C9 | C10 | H10 | 175.6° | 179.8° |
| C9 | C14 | C13 | H13 | 175.0° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.1° |
| C10 | C11 | C12 | H12 | 178.7° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.2° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| C11 | C12 | C13 | H13 | 179.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C12 | C11 | H11 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 175.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.0° | 179.9° |
| H1 | C1 | C2 | H2 | 173.1° | 177.6° |
| H2 | C2 | O2 | HO2 | 64.9° | 60.2° |
| H2 | C2 | C3 | H3 | 171.1° | 177.1° |
| H3 | C3 | O3 | HO3 | 61.3° | 60.1° |
| H3 | C3 | C4 | H4 | 48.1° | 57.0° |
| H4 | C4 | O4 | HO4 | 60.6° | 60.2° |
| H4 | C4 | C5 | H5 | 48.8° | 57.5° |
| H5 | C5 | C6 | H6 | 173.7° | 64.9° |
| H5 | C5 | C6 | H6A | 66.3° | 175.0° |
| HO5 | O5 | C6 | H6 | 60.0° | 60.0° |
| HO5 | O5 | C6 | H6A | 60.0° | 60.0° |
| H7 | C7 | C8 | H8 | 178.0° | 180.0° |
| H7 | C7 | C8 | H8A | 58.0° | 60.0° |
| H7A | C7 | C8 | H8 | 62.0° | 60.0° |
| H7A | C7 | C8 | H8A | 178.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 1.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.9° | 0.0° |
| H13 | C13 | C14 | H14 | 5.0° | 0.0° |
