PPH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | doub | 1.48Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.54Å | |
| P1 | C1 | sing | 1.82Å | 1.73Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| P1 | O3 | sing | 1.61Å | 1.72Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 118.0° | 109.4° |
| O1 | P1 | C1 | 108.6° | 109.5° |
| O1 | P1 | O3 | 81.1° | 109.5° |
| O2 | P1 | C1 | 109.2° | 109.5° |
| O2 | P1 | O3 | 42.3° | 109.5° |
| P1 | O2 | H1 | 109.5° | 114.0° |
| P1 | C1 | N1 | 105.5° | 109.4° |
| P1 | C1 | C2 | 113.1° | 109.5° |
| C1 | P1 | O3 | 145.8° | 109.5° |
| P1 | C1 | H2 | 110.7° | 109.5° |
| N1 | C1 | C2 | 112.0° | 109.5° |
| N1 | C1 | H2 | 111.8° | 109.4° |
| C1 | N1 | H3 | 109.5° | 111.0° |
| C1 | N1 | H4 | 109.5° | 111.0° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C2 | C1 | H2 | 103.9° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C1 | C2 | H6 | 108.5° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | C8 | 120.8° | 119.9° |
| C3 | C2 | H5 | 108.5° | 109.4° |
| C3 | C2 | H6 | 108.5° | 109.5° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C4 | C3 | C8 | 118.4° | 120.0° |
| C3 | C4 | H7 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H7 | 119.6° | 120.0° |
| C4 | C5 | H8 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C6 | C5 | H8 | 120.0° | 120.0° |
| C5 | C6 | H9 | 120.0° | 120.1° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H9 | 120.1° | 120.0° |
| C6 | C7 | H10 | 120.0° | 120.0° |
| C7 | C8 | C3 | 120.8° | 119.9° |
| C8 | C7 | H10 | 120.0° | 120.0° |
| C7 | C8 | H11 | 119.6° | 120.0° |
| C3 | C8 | H11 | 119.6° | 120.0° |
| P1 | O3 | H12 | 109.5° | 114.0° |
| H3 | N1 | H4 | 109.4° | 111.1° |
| H5 | C2 | H6 | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | C1 | 124.7° | 120.0° |
| O1 | P1 | O2 | O3 | 32.1° | 119.9° |
| O1 | P1 | C1 | O3 | 101.8° | 120.0° |
| O1 | P1 | C1 | N1 | 42.8° | 65.0° |
| O1 | P1 | C1 | C2 | 165.6° | 55.0° |
| O1 | P1 | O2 | H1 | 0.0° | 60.0° |
| O1 | P1 | C1 | H2 | 78.2° | 175.1° |
| O1 | P1 | O3 | H12 | 0.0° | 180.0° |
| O2 | P1 | C1 | O3 | 28.1° | 120.0° |
| O2 | P1 | C1 | N1 | 172.8° | 55.0° |
| O2 | P1 | C1 | C2 | 64.4° | 175.0° |
| O2 | P1 | C1 | H2 | 51.7° | 65.0° |
| O2 | P1 | O3 | H12 | 151.6° | 60.1° |
| P1 | C1 | N1 | C2 | 123.4° | 120.0° |
| P1 | C1 | N1 | H2 | 120.4° | 120.0° |
| P1 | C1 | C2 | H2 | 120.1° | 120.0° |
| P1 | C1 | C2 | C3 | 180.0° | 60.1° |
| C1 | P1 | O2 | H1 | 124.6° | 180.0° |
| P1 | C1 | N1 | H3 | 180.0° | 64.0° |
| P1 | C1 | N1 | H4 | 60.0° | 60.1° |
| P1 | C1 | C2 | H5 | 60.0° | 179.9° |
| P1 | C1 | C2 | H6 | 60.0° | 60.0° |
| C1 | P1 | O3 | H12 | 110.1° | 60.0° |
| N1 | C1 | C2 | H2 | 120.8° | 120.0° |
| N1 | C1 | C2 | C3 | 60.9° | 180.0° |
| N1 | C1 | P1 | O3 | 144.7° | 175.0° |
| C1 | N1 | H3 | H4 | 120.0° | 124.0° |
| N1 | C1 | C2 | H5 | 59.1° | 60.1° |
| N1 | C1 | C2 | H6 | 179.1° | 60.0° |
| C1 | C2 | C3 | H5 | 120.0° | 119.9° |
| C1 | C2 | C3 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 94.3° | 90.0° |
| C1 | C2 | C3 | C8 | 84.9° | 90.3° |
| C2 | C1 | P1 | O3 | 92.6° | 65.0° |
| C2 | C1 | N1 | H3 | 56.6° | 176.0° |
| C2 | C1 | N1 | H4 | 176.6° | 59.9° |
| C1 | C2 | H5 | H6 | 118.8° | 120.1° |
| C2 | C3 | C4 | C8 | 179.1° | 179.7° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C8 | C7 | 179.1° | 179.8° |
| C3 | C2 | C1 | H2 | 59.9° | 60.0° |
| C3 | C2 | H5 | H6 | 118.8° | 120.0° |
| C2 | C3 | C4 | H7 | 1.1° | 0.0° |
| C2 | C3 | C8 | H11 | 0.8° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.5° |
| C4 | C3 | C2 | H5 | 25.8° | 30.0° |
| C4 | C3 | C2 | H6 | 145.7° | 150.0° |
| C3 | C4 | C5 | H8 | 179.9° | 179.9° |
| C4 | C3 | C8 | H11 | 180.0° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.3° |
| C4 | C5 | C6 | H9 | 179.7° | 179.9° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.2° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H10 | 179.5° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.4° | 0.4° |
| C7 | C6 | C5 | H8 | 179.7° | 180.0° |
| C6 | C7 | C8 | H11 | 179.6° | 179.8° |
| C7 | C8 | C3 | H11 | 180.0° | 179.8° |
| C8 | C7 | C6 | H9 | 179.4° | 179.9° |
| C8 | C3 | C2 | H5 | 155.1° | 149.8° |
| C8 | C3 | C2 | H6 | 35.1° | 29.8° |
| C8 | C3 | C4 | H7 | 179.8° | 179.8° |
| C3 | C8 | C7 | H10 | 179.6° | 179.8° |
| O3 | P1 | O2 | H1 | 32.1° | 60.0° |
| O3 | P1 | C1 | H2 | 23.6° | 55.1° |
| H2 | C1 | N1 | H3 | 59.6° | 56.0° |
| H2 | C1 | N1 | H4 | 60.3° | 180.0° |
| H2 | C1 | C2 | H5 | 179.9° | 59.9° |
| H2 | C1 | C2 | H6 | 60.1° | 180.0° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
| H8 | C5 | C6 | H9 | 0.3° | 0.1° |
| H9 | C6 | C7 | H10 | 0.6° | 0.1° |
| H10 | C7 | C8 | H11 | 0.4° | 0.0° |
