PPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P1 | sing | 1.61Å | 1.57Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| P1 | O21 | sing | 1.61Å | 1.56Å | |
| P1 | O31 | doub | 1.48Å | 1.51Å | |
| P1 | OPP | sing | 1.61Å | 1.54Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| OPP | P2 | sing | 1.61Å | 1.58Å | |
| P2 | O12 | sing | 1.61Å | 1.46Å | |
| P2 | O22 | doub | 1.48Å | 1.48Å | |
| P2 | O32 | sing | 1.61Å | 1.56Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O11 | H11 | 110.0° | 106.8° |
| O11 | P1 | O21 | 110.0° | 109.5° |
| O11 | P1 | O31 | 106.8° | 109.4° |
| O11 | P1 | OPP | 100.8° | 109.4° |
| O21 | P1 | O31 | 116.0° | 109.6° |
| O21 | P1 | OPP | 107.5° | 109.5° |
| P1 | O21 | H21 | 110.0° | 106.8° |
| O31 | P1 | OPP | 114.6° | 109.4° |
| P1 | OPP | P2 | 132.7° | 106.7° |
| OPP | P2 | O12 | 105.9° | 109.4° |
| OPP | P2 | O22 | 107.9° | 109.4° |
| OPP | P2 | O32 | 94.9° | 109.5° |
| O12 | P2 | O22 | 115.9° | 109.4° |
| O12 | P2 | O32 | 114.3° | 109.5° |
| P2 | O12 | H12 | 105.9° | 106.8° |
| O22 | P2 | O32 | 115.1° | 109.6° |
| P2 | O32 | H32 | 94.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P1 | O21 | O31 | 121.4° | 120.0° |
| O11 | P1 | O21 | OPP | 108.9° | 120.0° |
| O11 | P1 | O31 | OPP | 110.7° | 119.9° |
| O11 | P1 | O21 | H21 | 180.0° | 60.0° |
| O11 | P1 | OPP | P2 | 64.3° | 180.0° |
| H11 | O11 | P1 | O21 | 180.0° | 60.0° |
| H11 | O11 | P1 | O31 | 53.3° | 60.1° |
| H11 | O11 | P1 | OPP | 66.8° | 180.0° |
| O21 | P1 | O31 | OPP | 126.2° | 120.0° |
| O21 | P1 | OPP | P2 | 179.5° | 60.0° |
| O31 | P1 | O21 | H21 | 58.6° | 180.0° |
| O31 | P1 | OPP | P2 | 49.9° | 60.1° |
| OPP | P1 | O21 | H21 | 71.1° | 60.0° |
| P1 | OPP | P2 | O12 | 83.0° | 180.0° |
| P1 | OPP | P2 | O22 | 41.8° | 60.1° |
| P1 | OPP | P2 | O32 | 160.1° | 60.0° |
| OPP | P2 | O12 | O22 | 119.6° | 119.9° |
| OPP | P2 | O12 | O32 | 103.0° | 120.0° |
| OPP | P2 | O22 | O32 | 104.4° | 120.0° |
| OPP | P2 | O12 | H12 | 180.0° | 180.0° |
| OPP | P2 | O32 | H32 | 180.0° | 60.0° |
| O12 | P2 | O22 | O32 | 137.0° | 120.0° |
| O12 | P2 | O32 | H32 | 70.1° | 60.0° |
| O22 | P2 | O12 | H12 | 60.4° | 60.1° |
| O22 | P2 | O32 | H32 | 67.7° | 180.0° |
| O32 | P2 | O12 | H12 | 77.0° | 60.0° |
