PUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | sing | 1.61Å | 1.51Å | |
| P | O1P | doub | 1.48Å | 1.51Å | |
| P | O2P | sing | 1.61Å | 1.52Å | |
| P | C1P | sing | 1.82Å | 1.82Å | |
| C1P | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | NE | sing | 1.35Å | 1.35Å | |
| NE | CD | sing | 1.46Å | 1.46Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å | |
| C1P | H1P1 | sing | 1.09Å | 1.10Å | |
| C1P | H1P2 | sing | 1.09Å | 1.10Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| CD | HD1C | sing | 1.09Å | 1.10Å | |
| CD | HD2C | sing | 1.09Å | 1.10Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CA | HA1C | sing | 1.09Å | 1.10Å | |
| CA | HA2C | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P | O1P | 115.5° | 109.5° |
| O3P | P | O2P | 111.8° | 109.5° |
| O3P | P | C1P | 106.0° | 109.5° |
| P | O3P | H3P | 109.5° | 114.1° |
| O1P | P | O2P | 113.5° | 109.5° |
| O1P | P | C1P | 103.0° | 109.5° |
| O2P | P | C1P | 105.9° | 109.4° |
| P | O2P | H2P | 109.5° | 114.0° |
| P | C1P | C1 | 108.3° | 109.5° |
| P | C1P | H1P1 | 109.8° | 109.5° |
| P | C1P | H1P2 | 109.8° | 109.5° |
| C1P | C1 | O1 | 118.7° | 120.0° |
| C1P | C1 | NE | 117.1° | 120.0° |
| C1 | C1P | H1P1 | 109.8° | 109.5° |
| C1 | C1P | H1P2 | 109.7° | 109.5° |
| O1 | C1 | NE | 124.2° | 120.0° |
| C1 | NE | CD | 127.1° | 120.0° |
| C1 | NE | HE | 116.4° | 120.0° |
| NE | CD | CG | 109.5° | 109.5° |
| CD | NE | HE | 116.4° | 120.0° |
| NE | CD | HD1C | 109.5° | 109.5° |
| NE | CD | HD2C | 109.5° | 109.5° |
| CD | CG | CB | 111.4° | 109.5° |
| CG | CD | HD1C | 109.5° | 109.5° |
| CG | CD | HD2C | 109.5° | 109.5° |
| CD | CG | HG1C | 109.0° | 109.4° |
| CD | CG | HG2C | 109.0° | 109.5° |
| CG | CB | CA | 112.5° | 109.4° |
| CB | CG | HG1C | 109.0° | 109.5° |
| CB | CG | HG2C | 109.0° | 109.5° |
| CG | CB | HB1C | 108.7° | 109.4° |
| CG | CB | HB2C | 108.7° | 109.5° |
| CB | CA | N | 111.7° | 109.5° |
| CA | CB | HB1C | 108.7° | 109.5° |
| CA | CB | HB2C | 108.7° | 109.5° |
| CB | CA | HA1C | 108.9° | 109.5° |
| CB | CA | HA2C | 108.9° | 109.5° |
| N | CA | HA1C | 108.9° | 109.5° |
| N | CA | HA2C | 108.9° | 109.4° |
| CA | N | HN1 | 109.5° | 110.9° |
| CA | N | HN2 | 109.5° | 111.0° |
| H1P1 | C1P | H1P2 | 109.5° | 109.5° |
| HD1C | CD | HD2C | 109.4° | 109.5° |
| HG1C | CG | HG2C | 109.5° | 109.5° |
| HB1C | CB | HB2C | 109.5° | 109.5° |
| HA1C | CA | HA2C | 109.5° | 109.5° |
| HN1 | N | HN2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O1P | O2P | 131.0° | 120.0° |
| O3P | P | O1P | C1P | 115.0° | 120.0° |
| O3P | P | O2P | C1P | 115.0° | 120.0° |
| O3P | P | C1P | C1 | 164.6° | 65.0° |
| O3P | P | O2P | H2P | 132.8° | 59.9° |
| O3P | P | C1P | H1P1 | 75.6° | 175.0° |
| O3P | P | C1P | H1P2 | 44.8° | 55.0° |
| O1P | P | O2P | C1P | 112.2° | 120.0° |
| O1P | P | C1P | C1 | 42.9° | 55.0° |
| O1P | P | O3P | H3P | 0.0° | 180.0° |
| O1P | P | O2P | H2P | 0.0° | 60.1° |
| O1P | P | C1P | H1P1 | 162.7° | 65.0° |
| O1P | P | C1P | H1P2 | 76.9° | 175.0° |
| O2P | P | C1P | C1 | 76.5° | 175.0° |
| O2P | P | O3P | H3P | 131.8° | 60.0° |
| O2P | P | C1P | H1P1 | 43.4° | 55.0° |
| O2P | P | C1P | H1P2 | 163.7° | 65.0° |
| P | C1P | C1 | H1P1 | 119.8° | 120.0° |
| P | C1P | C1 | H1P2 | 119.8° | 120.0° |
| P | C1P | C1 | O1 | 67.1° | 80.0° |
| P | C1P | C1 | NE | 112.2° | 100.0° |
| C1P | P | O3P | H3P | 113.3° | 60.0° |
| C1P | P | O2P | H2P | 112.2° | 179.9° |
| P | C1P | H1P1 | H1P2 | 120.6° | 120.0° |
| C1P | C1 | O1 | NE | 179.2° | 180.0° |
| C1P | C1 | NE | CD | 179.6° | 180.0° |
| C1 | C1P | H1P1 | H1P2 | 120.5° | 120.0° |
| C1P | C1 | NE | HE | 0.4° | 0.0° |
| O1 | C1 | NE | CD | 0.4° | 0.0° |
| O1 | C1 | C1P | H1P1 | 52.7° | 40.0° |
| O1 | C1 | C1P | H1P2 | 173.1° | 160.0° |
| O1 | C1 | NE | HE | 179.6° | 180.0° |
| C1 | NE | CD | HE | 180.0° | 180.0° |
| C1 | NE | CD | CG | 132.8° | 180.0° |
| NE | C1 | C1P | H1P1 | 128.0° | 140.0° |
| NE | C1 | C1P | H1P2 | 7.6° | 20.0° |
| C1 | NE | CD | HD1C | 12.8° | 60.0° |
| C1 | NE | CD | HD2C | 107.1° | 60.0° |
| NE | CD | CG | HD1C | 120.0° | 120.0° |
| NE | CD | CG | HD2C | 120.0° | 120.0° |
| NE | CD | CG | CB | 159.9° | 180.0° |
| NE | CD | HD1C | HD2C | 120.0° | 120.0° |
| NE | CD | CG | HG1C | 39.6° | 60.0° |
| NE | CD | CG | HG2C | 79.8° | 60.0° |
| CD | CG | CB | HG1C | 120.3° | 120.0° |
| CD | CG | CB | HG2C | 120.3° | 120.0° |
| CD | CG | CB | CA | 177.7° | 180.0° |
| CG | CD | NE | HE | 47.1° | 0.0° |
| CG | CD | HD1C | HD2C | 120.0° | 120.0° |
| CD | CG | HG1C | HG2C | 119.1° | 120.0° |
| CD | CG | CB | HB1C | 57.2° | 60.0° |
| CD | CG | CB | HB2C | 61.9° | 60.0° |
| CG | CB | CA | HB1C | 120.5° | 120.0° |
| CG | CB | CA | HB2C | 120.4° | 120.1° |
| CG | CB | CA | N | 179.3° | 179.9° |
| CB | CG | CD | HD1C | 80.1° | 60.0° |
| CB | CG | CD | HD2C | 39.9° | 60.0° |
| CB | CG | HG1C | HG2C | 119.1° | 120.0° |
| CG | CB | HB1C | HB2C | 118.6° | 120.0° |
| CG | CB | CA | HA1C | 60.4° | 60.1° |
| CG | CB | CA | HA2C | 58.9° | 60.0° |
| CB | CA | N | HA1C | 120.3° | 120.0° |
| CB | CA | N | HA2C | 120.3° | 120.0° |
| CA | CB | CG | HG1C | 62.1° | 60.0° |
| CA | CB | CG | HG2C | 57.3° | 60.0° |
| CA | CB | HB1C | HB2C | 118.6° | 120.0° |
| CB | CA | HA1C | HA2C | 119.0° | 120.0° |
| CB | CA | N | HN1 | 180.0° | 56.0° |
| CB | CA | N | HN2 | 60.0° | 180.0° |
| N | CA | CB | HB1C | 58.8° | 60.0° |
| N | CA | CB | HB2C | 60.3° | 60.0° |
| N | CA | HA1C | HA2C | 119.0° | 120.0° |
| CA | N | HN1 | HN2 | 120.0° | 123.9° |
| HE | NE | CD | HD1C | 167.2° | 120.0° |
| HE | NE | CD | HD2C | 72.9° | 120.0° |
| HD1C | CD | CG | HG1C | 159.6° | 180.0° |
| HD1C | CD | CG | HG2C | 40.2° | 60.0° |
| HD2C | CD | CG | HG1C | 80.4° | 60.0° |
| HD2C | CD | CG | HG2C | 160.2° | 180.0° |
| HG1C | CG | CB | HB1C | 177.5° | 180.0° |
| HG1C | CG | CB | HB2C | 58.4° | 60.0° |
| HG2C | CG | CB | HB1C | 63.1° | 60.0° |
| HG2C | CG | CB | HB2C | 177.8° | 180.0° |
| HB1C | CB | CA | HA1C | 179.1° | 180.0° |
| HB1C | CB | CA | HA2C | 61.6° | 60.0° |
| HB2C | CB | CA | HA1C | 60.0° | 60.0° |
| HB2C | CB | CA | HA2C | 179.4° | 180.0° |
| HA1C | CA | N | HN1 | 59.7° | 64.0° |
| HA1C | CA | N | HN2 | 179.7° | 60.0° |
| HA2C | CA | N | HN1 | 59.6° | 176.0° |
| HA2C | CA | N | HN2 | 60.3° | 60.1° |
