PT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 1.32Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O11 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C2 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O41 | doub | 1.21Å | 1.16Å | |
| C4 | N4 | sing | 1.35Å | 1.31Å | |
| N4 | C41 | sing | 1.47Å | 1.45Å | |
| N4 | H41N | sing | 0.97Å | 1.02Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 127.8° | 120.0° |
| O1 | C1 | O11 | 127.8° | 119.9° |
| O1 | C1 | C2 | 110.7° | 120.0° |
| O11 | C1 | C2 | 121.5° | 120.1° |
| C1 | C2 | O2 | 104.3° | 109.4° |
| C1 | C2 | C3 | 106.8° | 109.5° |
| C1 | C2 | H21 | 115.6° | 109.5° |
| O2 | C2 | C3 | 112.7° | 109.4° |
| O2 | C2 | H21 | 110.0° | 109.5° |
| C2 | O2 | HO2 | 104.3° | 106.8° |
| C3 | C2 | H21 | 107.6° | 109.5° |
| C2 | C3 | O3 | 109.6° | 109.5° |
| C2 | C3 | C4 | 108.2° | 109.5° |
| C2 | C3 | H31 | 110.7° | 109.5° |
| O3 | C3 | C4 | 111.0° | 109.5° |
| O3 | C3 | H31 | 108.0° | 109.5° |
| C3 | O3 | HO3 | 109.6° | 106.8° |
| C4 | C3 | H31 | 109.4° | 109.4° |
| C3 | C4 | O41 | 125.2° | 120.0° |
| C3 | C4 | N4 | 112.0° | 120.0° |
| O41 | C4 | N4 | 122.8° | 120.0° |
| C4 | N4 | C41 | 116.0° | 120.0° |
| C4 | N4 | H41N | 117.3° | 120.0° |
| C41 | N4 | H41N | 126.8° | 120.0° |
| N4 | C41 | C42 | 109.2° | 109.5° |
| N4 | C41 | H411 | 112.3° | 109.4° |
| N4 | C41 | H412 | 112.3° | 109.5° |
| C42 | C41 | H411 | 112.3° | 109.5° |
| C42 | C41 | H412 | 112.3° | 109.5° |
| C41 | C42 | C43 | 117.4° | 109.5° |
| C41 | C42 | H421 | 109.4° | 109.5° |
| C41 | C42 | H422 | 109.4° | 109.5° |
| H411 | C41 | H412 | 98.1° | 109.5° |
| C43 | C42 | H421 | 109.3° | 109.4° |
| C43 | C42 | H422 | 109.3° | 109.5° |
| C42 | C43 | H431 | 117.4° | 109.5° |
| C42 | C43 | H432 | 109.4° | 109.5° |
| C42 | C43 | H433 | 109.4° | 109.4° |
| H421 | C42 | H422 | 100.8° | 109.5° |
| H431 | C43 | H432 | 109.3° | 109.5° |
| H431 | C43 | H433 | 109.3° | 109.5° |
| H432 | C43 | H433 | 100.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O11 | C2 | 178.7° | 180.0° |
| O1 | C1 | C2 | O2 | 165.9° | 180.0° |
| O1 | C1 | C2 | C3 | 46.3° | 60.0° |
| O1 | C1 | C2 | H21 | 73.3° | 60.0° |
| HO1 | O1 | C1 | O11 | 179.9° | 0.0° |
| HO1 | O1 | C1 | C2 | 1.3° | 180.0° |
| O11 | C1 | C2 | O2 | 13.0° | 0.0° |
| O11 | C1 | C2 | C3 | 132.6° | 120.0° |
| O11 | C1 | C2 | H21 | 107.8° | 119.9° |
| C1 | C2 | O2 | C3 | 115.5° | 120.0° |
| C1 | C2 | O2 | H21 | 124.5° | 120.0° |
| C1 | C2 | C3 | H21 | 124.7° | 120.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 56.9° | 60.0° |
| C1 | C2 | C3 | C4 | 178.0° | 180.0° |
| C1 | C2 | C3 | H31 | 62.2° | 60.1° |
| O2 | C2 | C3 | H21 | 121.4° | 120.0° |
| O2 | C2 | C3 | O3 | 57.0° | 60.0° |
| O2 | C2 | C3 | C4 | 64.1° | 60.0° |
| O2 | C2 | C3 | H31 | 176.1° | 180.0° |
| C3 | C2 | O2 | HO2 | 64.6° | 60.0° |
| C2 | C3 | O3 | C4 | 119.4° | 120.0° |
| C2 | C3 | O3 | H31 | 120.7° | 120.0° |
| C2 | C3 | C4 | H31 | 120.7° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O41 | 120.4° | 120.1° |
| C2 | C3 | C4 | N4 | 60.4° | 60.0° |
| H21 | C2 | O2 | HO2 | 55.4° | 180.0° |
| H21 | C2 | C3 | O3 | 178.4° | 180.0° |
| H21 | C2 | C3 | C4 | 57.3° | 60.0° |
| H21 | C2 | C3 | H31 | 62.5° | 60.0° |
| O3 | C3 | C4 | H31 | 119.0° | 120.0° |
| O3 | C3 | C4 | O41 | 0.2° | 0.1° |
| O3 | C3 | C4 | N4 | 179.4° | 180.0° |
| C4 | C3 | O3 | HO3 | 60.6° | 60.0° |
| C3 | C4 | O41 | N4 | 179.1° | 180.0° |
| C3 | C4 | N4 | C41 | 179.2° | 180.0° |
| C3 | C4 | N4 | H41N | 0.9° | 0.0° |
| H31 | C3 | O3 | HO3 | 59.3° | 180.0° |
| H31 | C3 | C4 | O41 | 118.8° | 120.0° |
| H31 | C3 | C4 | N4 | 60.4° | 60.0° |
| O41 | C4 | N4 | C41 | 0.1° | 0.0° |
| O41 | C4 | N4 | H41N | 179.9° | 179.9° |
| C4 | N4 | C41 | H41N | 180.0° | 180.0° |
| C4 | N4 | C41 | C42 | 179.0° | 180.0° |
| C4 | N4 | C41 | H411 | 53.8° | 60.0° |
| C4 | N4 | C41 | H412 | 55.8° | 60.0° |
| N4 | C41 | C42 | H411 | 125.3° | 120.0° |
| N4 | C41 | C42 | H412 | 125.3° | 120.0° |
| N4 | C41 | H411 | H412 | 118.3° | 120.0° |
| N4 | C41 | C42 | C43 | 178.7° | 180.0° |
| N4 | C41 | C42 | H421 | 56.1° | 60.0° |
| N4 | C41 | C42 | H422 | 53.5° | 60.0° |
| H41N | N4 | C41 | C42 | 1.0° | 0.0° |
| H41N | N4 | C41 | H411 | 126.2° | 120.0° |
| H41N | N4 | C41 | H412 | 124.2° | 120.0° |
| C42 | C41 | H411 | H412 | 118.2° | 120.0° |
| C41 | C42 | C43 | H421 | 125.2° | 120.0° |
| C41 | C42 | C43 | H422 | 125.3° | 120.0° |
| C41 | C42 | H421 | H422 | 115.2° | 120.0° |
| C41 | C42 | C43 | H431 | 180.0° | 179.9° |
| C41 | C42 | C43 | H432 | 54.8° | 60.0° |
| C41 | C42 | C43 | H433 | 54.8° | 60.0° |
| H411 | C41 | C42 | C43 | 53.4° | 60.0° |
| H411 | C41 | C42 | H421 | 178.7° | 180.0° |
| H411 | C41 | C42 | H422 | 71.8° | 60.0° |
| H412 | C41 | C42 | C43 | 56.0° | 60.0° |
| H412 | C41 | C42 | H421 | 69.2° | 60.0° |
| H412 | C41 | C42 | H422 | 178.7° | 180.0° |
| C43 | C42 | H421 | H422 | 115.0° | 120.0° |
| C42 | C43 | H431 | H432 | 125.3° | 120.0° |
| C42 | C43 | H431 | H433 | 125.3° | 120.0° |
| C42 | C43 | H432 | H433 | 115.1° | 119.9° |
| H421 | C42 | C43 | H431 | 54.8° | 60.0° |
| H421 | C42 | C43 | H432 | 180.0° | 60.0° |
| H421 | C42 | C43 | H433 | 70.5° | NaN° |
| H422 | C42 | C43 | H431 | 54.7° | 60.0° |
| H422 | C42 | C43 | H432 | 70.5° | 180.0° |
| H422 | C42 | C43 | H433 | 179.9° | 60.0° |
| H431 | C43 | H432 | H433 | 115.1° | 120.1° |
