PK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.33Å | 1.41Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| S2 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | S1 | sing | 1.76Å | 1.66Å | |
| N1 | S1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | S2 | 112.5° | 109.5° |
| C5 | C4 | C3 | 114.8° | 115.0° |
| C5 | C4 | H6 | 122.6° | 122.5° |
| C4 | C5 | H7 | 123.8° | 125.3° |
| C5 | S2 | C2 | 88.4° | 91.0° |
| S2 | C5 | H7 | 123.7° | 125.2° |
| C4 | C3 | C2 | 107.0° | 114.9° |
| C4 | C3 | H5 | 126.5° | 122.5° |
| C3 | C4 | H6 | 122.6° | 122.6° |
| S2 | C2 | C3 | 117.1° | 109.6° |
| S2 | C2 | S1 | 117.7° | 125.2° |
| C3 | C2 | S1 | 125.2° | 125.2° |
| C2 | C3 | H5 | 126.5° | 122.6° |
| C1 | N1 | S1 | 115.2° | 120.0° |
| C1 | N1 | H1 | 108.1° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.4° |
| C2 | S1 | N1 | 109.2° | 107.2° |
| C2 | S1 | O1 | 107.6° | 106.4° |
| C2 | S1 | O2 | 109.7° | 106.4° |
| N1 | S1 | O1 | 110.0° | 106.4° |
| N1 | S1 | O2 | 105.8° | 106.4° |
| S1 | N1 | H1 | 108.0° | 120.0° |
| O1 | S1 | O2 | 114.5° | 123.1° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | S2 | H7 | 180.0° | 179.8° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C4 | C5 | S2 | C2 | 0.8° | 0.3° |
| C5 | C4 | C3 | C2 | 2.8° | 0.0° |
| C5 | C4 | C3 | H5 | 177.2° | 180.0° |
| S2 | C5 | C4 | C3 | 2.3° | 0.2° |
| C5 | S2 | C2 | C3 | 0.8° | 0.3° |
| C5 | S2 | C2 | S1 | 179.2° | 180.0° |
| S2 | C5 | C4 | H6 | 177.7° | 179.8° |
| C4 | C3 | C2 | S2 | 2.2° | 0.2° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | S1 | 179.5° | 179.9° |
| C3 | C4 | C5 | H7 | 177.6° | 180.0° |
| S2 | C2 | C3 | S1 | 178.3° | 179.7° |
| S2 | C2 | S1 | N1 | 108.0° | 90.3° |
| S2 | C2 | S1 | O1 | 11.4° | 156.1° |
| S2 | C2 | S1 | O2 | 136.6° | 23.2° |
| S2 | C2 | C3 | H5 | 177.8° | 179.7° |
| C2 | S2 | C5 | H7 | 179.1° | 179.9° |
| C3 | C2 | S1 | N1 | 73.7° | 90.0° |
| C3 | C2 | S1 | O1 | 166.9° | 23.5° |
| C3 | C2 | S1 | O2 | 41.7° | 156.4° |
| C2 | C3 | C4 | H6 | 177.2° | 180.0° |
| C1 | N1 | S1 | C2 | 66.8° | 65.0° |
| C1 | N1 | S1 | H1 | 120.9° | 180.0° |
| C1 | N1 | S1 | O1 | 51.1° | 178.6° |
| C1 | N1 | S1 | O2 | 175.2° | 48.5° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 119.9° |
| C2 | S1 | N1 | O1 | 117.9° | 113.6° |
| C2 | S1 | N1 | O2 | 118.0° | 113.6° |
| C2 | S1 | O1 | O2 | 122.2° | 123.0° |
| C2 | S1 | N1 | H1 | 172.3° | 115.0° |
| S1 | C2 | C3 | H5 | 0.5° | 0.0° |
| N1 | S1 | O1 | O2 | 118.9° | 122.9° |
| S1 | N1 | C1 | H2 | 180.0° | 60.0° |
| S1 | N1 | C1 | H3 | 60.0° | 179.9° |
| S1 | N1 | C1 | H4 | 60.0° | 60.0° |
| O1 | S1 | N1 | H1 | 69.8° | 1.4° |
| O2 | S1 | N1 | H1 | 54.3° | 131.4° |
| H1 | N1 | C1 | H2 | 59.1° | 120.0° |
| H1 | N1 | C1 | H3 | 60.8° | 0.1° |
| H1 | N1 | C1 | H4 | 179.2° | 120.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C3 | C4 | H6 | 2.8° | 0.1° |
| H6 | C4 | C5 | H7 | 2.3° | 0.0° |
