PCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | doub | 1.48Å | 1.60Å | |
| P | O2P | sing | 1.61Å | 1.60Å | |
| P | O3P | sing | 1.61Å | 1.62Å | |
| P | C1P | sing | 1.82Å | 1.87Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| C1P | C1 | sing | 1.51Å | 1.53Å | |
| C1P | H1P1 | sing | 1.09Å | 1.10Å | |
| C1P | H1P2 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 108.3° | 109.4° |
| O1P | P | O3P | 112.0° | 109.5° |
| O1P | P | C1P | 106.1° | 109.5° |
| O2P | P | O3P | 113.5° | 109.5° |
| O2P | P | C1P | 110.2° | 109.5° |
| P | O2P | HOP2 | 109.5° | 106.9° |
| O3P | P | C1P | 106.6° | 109.5° |
| P | O3P | HOP3 | 109.5° | 106.8° |
| P | C1P | C1 | 113.3° | 109.4° |
| P | C1P | H1P1 | 108.2° | 109.5° |
| P | C1P | H1P2 | 107.4° | 109.5° |
| C1 | C1P | H1P1 | 108.2° | 109.4° |
| C1 | C1P | H1P2 | 107.3° | 109.5° |
| C1P | C1 | O1 | 122.5° | 119.9° |
| C1P | C1 | N1 | 114.6° | 120.0° |
| H1P1 | C1P | H1P2 | 112.5° | 109.5° |
| O1 | C1 | N1 | 123.0° | 120.0° |
| C1 | N1 | HN11 | 109.9° | 119.9° |
| C1 | N1 | HN12 | 125.0° | 120.0° |
| HN11 | N1 | HN12 | 125.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O3P | 125.0° | 120.0° |
| O1P | P | O2P | C1P | 115.6° | 120.0° |
| O1P | P | O3P | C1P | 115.6° | 120.1° |
| O1P | P | O2P | HOP2 | 32.8° | 60.0° |
| O1P | P | O3P | HOP3 | 44.3° | 180.0° |
| O1P | P | C1P | C1 | 145.5° | 60.0° |
| O1P | P | C1P | H1P1 | 94.5° | 60.0° |
| O1P | P | C1P | H1P2 | 27.2° | 180.0° |
| O2P | P | O3P | C1P | 121.4° | 120.0° |
| O2P | P | O3P | HOP3 | 78.7° | 60.0° |
| O2P | P | C1P | C1 | 97.5° | 179.9° |
| O2P | P | C1P | H1P1 | 22.5° | 60.0° |
| O2P | P | C1P | H1P2 | 144.1° | 60.0° |
| O3P | P | O2P | HOP2 | 157.8° | 60.0° |
| O3P | P | C1P | C1 | 26.0° | 60.1° |
| O3P | P | C1P | H1P1 | 146.0° | 180.0° |
| O3P | P | C1P | H1P2 | 92.4° | 60.0° |
| C1P | P | O2P | HOP2 | 82.8° | 180.0° |
| C1P | P | O3P | HOP3 | 159.9° | 60.0° |
| P | C1P | C1 | H1P1 | 120.0° | 120.0° |
| P | C1P | C1 | H1P2 | 118.3° | 120.0° |
| P | C1P | H1P1 | H1P2 | 118.4° | 120.0° |
| P | C1P | C1 | O1 | 133.1° | 90.1° |
| P | C1P | C1 | N1 | 46.3° | 90.0° |
| C1 | C1P | H1P1 | H1P2 | 118.4° | 120.0° |
| C1P | C1 | O1 | N1 | 179.3° | 179.9° |
| C1P | C1 | N1 | HN11 | 0.3° | 179.9° |
| C1P | C1 | N1 | HN12 | 179.7° | 0.2° |
| H1P1 | C1P | C1 | O1 | 106.9° | 150.0° |
| H1P1 | C1P | C1 | N1 | 73.7° | 30.0° |
| H1P2 | C1P | C1 | O1 | 14.7° | 30.0° |
| H1P2 | C1P | C1 | N1 | 164.6° | 150.0° |
| O1 | C1 | N1 | HN11 | 179.6° | 0.0° |
| O1 | C1 | N1 | HN12 | 0.4° | 179.7° |
| C1 | N1 | HN11 | HN12 | 180.0° | 179.7° |
