PV6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.48Å | |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.77Å | |
| C3 | N7 | sing | 1.35Å | 1.37Å | |
| C3 | O8 | doub | 1.22Å | 1.23Å | |
| C4 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| S6 | H4 | sing | 1.34Å | 1.30Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.7° | 120.3° |
| C2 | C1 | C4 | 120.1° | 119.5° |
| C1 | C2 | C5 | 118.0° | 119.6° |
| C1 | C2 | S6 | 121.1° | 120.2° |
| C3 | C1 | C4 | 120.2° | 120.2° |
| C1 | C3 | N7 | 121.0° | 120.0° |
| C1 | C3 | O8 | 122.7° | 120.0° |
| C1 | C4 | C9 | 122.0° | 120.0° |
| C1 | C4 | H2 | 119.0° | 120.0° |
| C5 | C2 | S6 | 120.9° | 120.2° |
| C2 | C5 | C10 | 120.7° | 120.1° |
| C2 | C5 | H3 | 119.6° | 119.9° |
| C2 | S6 | H4 | 102.0° | 103.0° |
| N7 | C3 | O8 | 116.1° | 120.0° |
| C3 | N7 | H5 | 120.0° | 120.0° |
| C3 | N7 | H6 | 120.0° | 120.0° |
| C4 | C9 | C10 | 118.4° | 120.3° |
| C9 | C4 | H2 | 119.0° | 120.0° |
| C4 | C9 | H7 | 120.8° | 119.8° |
| C5 | C10 | C9 | 120.7° | 120.4° |
| C5 | C10 | H1 | 119.7° | 119.8° |
| C10 | C5 | H3 | 119.6° | 120.0° |
| C9 | C10 | H1 | 119.7° | 119.8° |
| C10 | C9 | H7 | 120.8° | 119.8° |
| H5 | N7 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 178.3° | 179.6° |
| C1 | C2 | C5 | S6 | 177.2° | 179.6° |
| C2 | C1 | C3 | N7 | 175.3° | 180.0° |
| C2 | C1 | C3 | O8 | 10.6° | 0.1° |
| C2 | C1 | C4 | C9 | 1.8° | 0.4° |
| C1 | C2 | C5 | C10 | 3.7° | 0.1° |
| C2 | C1 | C4 | H2 | 178.2° | 180.0° |
| C1 | C2 | C5 | H3 | 176.3° | 180.0° |
| C1 | C2 | S6 | H4 | 5.2° | 89.9° |
| C3 | C1 | C2 | C5 | 178.3° | 180.0° |
| C3 | C1 | C2 | S6 | 1.0° | 0.4° |
| C1 | C3 | N7 | O8 | 174.5° | 179.9° |
| C3 | C1 | C4 | C9 | 179.9° | 180.0° |
| C3 | C1 | C4 | H2 | 0.1° | 0.4° |
| C1 | C3 | N7 | H5 | 174.5° | 0.1° |
| C1 | C3 | N7 | H6 | 5.4° | 180.0° |
| C4 | C1 | C2 | C5 | 3.4° | 0.4° |
| C4 | C1 | C2 | S6 | 179.3° | 180.0° |
| C4 | C1 | C3 | N7 | 6.4° | 0.4° |
| C4 | C1 | C3 | O8 | 167.7° | 179.7° |
| C1 | C4 | C9 | H2 | 180.0° | 179.6° |
| C1 | C4 | C9 | C10 | 0.4° | 0.1° |
| C1 | C4 | C9 | H7 | 179.6° | 179.9° |
| C2 | C5 | C10 | H3 | 180.0° | 180.0° |
| C2 | C5 | C10 | C9 | 2.4° | 0.2° |
| C2 | C5 | C10 | H1 | 177.6° | 180.0° |
| C5 | C2 | S6 | H4 | 177.7° | 89.7° |
| S6 | C2 | C5 | C10 | 179.0° | 179.7° |
| S6 | C2 | C5 | H3 | 0.9° | 0.4° |
| C3 | N7 | H5 | H6 | 180.0° | 179.9° |
| O8 | C3 | N7 | H5 | 0.0° | 180.0° |
| O8 | C3 | N7 | H6 | 180.0° | 0.1° |
| C4 | C9 | C10 | C5 | 0.6° | 0.2° |
| C4 | C9 | C10 | H7 | 180.0° | 180.0° |
| C4 | C9 | C10 | H1 | 179.4° | 180.0° |
| C5 | C10 | C9 | H1 | 180.0° | 179.7° |
| C5 | C10 | C9 | H7 | 179.4° | 179.7° |
| C10 | C9 | C4 | H2 | 179.6° | 179.7° |
| C9 | C10 | C5 | H3 | 177.7° | 179.7° |
| H1 | C10 | C5 | H3 | 2.3° | 0.0° |
| H1 | C10 | C9 | H7 | 0.6° | 0.0° |
| H2 | C4 | C9 | H7 | 0.4° | 0.3° |
