Obsolete: PLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | P1 | sing | 1.82Å | 1.73Å | |
| P1 | O1 | sing | 1.61Å | 1.51Å | |
| P1 | O2 | doub | 1.48Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| P1 | O3 | sing | 1.61Å | 1.72Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.2° | 109.5° |
| C1 | C2 | C4 | 110.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.5° |
| C3 | C2 | C4 | 113.4° | 109.4° |
| C3 | C2 | H4 | 106.6° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C4 | C5 | 116.1° | 109.5° |
| C4 | C2 | H4 | 106.1° | 109.5° |
| C2 | C4 | H8 | 107.3° | 109.4° |
| C2 | C4 | H9 | 107.3° | 109.5° |
| C4 | C5 | N1 | 111.3° | 109.5° |
| C4 | C5 | P1 | 113.2° | 109.5° |
| C5 | C4 | H8 | 107.3° | 109.5° |
| C5 | C4 | H9 | 107.3° | 109.5° |
| C4 | C5 | H10 | 105.3° | 109.5° |
| N1 | C5 | P1 | 108.5° | 109.5° |
| N1 | C5 | H10 | 110.3° | 109.4° |
| C5 | N1 | H11 | 109.5° | 111.1° |
| C5 | N1 | H12 | 109.5° | 111.0° |
| C5 | P1 | O1 | 110.0° | 109.5° |
| C5 | P1 | O2 | 110.8° | 109.5° |
| P1 | C5 | H10 | 108.2° | 109.5° |
| C5 | P1 | O3 | 116.7° | 109.5° |
| O1 | P1 | O2 | 109.9° | 109.5° |
| O1 | P1 | O3 | 105.8° | 109.4° |
| P1 | O1 | H13 | 109.5° | 114.0° |
| O2 | P1 | O3 | 103.2° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 111.5° | 109.4° |
| H11 | N1 | H12 | 109.4° | 111.0° |
| P1 | O3 | H14 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.8° | 120.0° |
| C1 | C2 | C3 | H4 | 118.8° | 120.0° |
| C1 | C2 | C4 | H4 | 118.8° | 120.0° |
| C1 | C2 | C4 | C5 | 176.0° | 174.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 175.9° |
| C1 | C2 | C3 | H6 | 60.0° | 64.0° |
| C1 | C2 | C3 | H7 | 60.0° | 55.9° |
| C1 | C2 | C4 | H8 | 64.0° | 65.5° |
| C1 | C2 | C4 | H9 | 56.0° | 54.4° |
| C3 | C2 | C4 | H4 | 116.7° | 120.0° |
| C3 | C2 | C4 | C5 | 59.5° | 65.5° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 60.5° | 54.5° |
| C3 | C2 | C4 | H9 | 179.5° | 174.5° |
| C2 | C4 | C5 | H8 | 120.0° | 120.0° |
| C2 | C4 | C5 | H9 | 120.0° | 120.0° |
| C2 | C4 | C5 | N1 | 59.7° | 63.8° |
| C2 | C4 | C5 | P1 | 177.7° | 176.2° |
| C4 | C2 | C1 | H1 | 53.7° | 179.9° |
| C4 | C2 | C1 | H2 | 66.3° | 60.0° |
| C4 | C2 | C1 | H3 | 173.7° | 60.0° |
| C4 | C2 | C3 | H5 | 55.2° | 55.9° |
| C4 | C2 | C3 | H6 | 175.2° | 176.0° |
| C4 | C2 | C3 | H7 | 64.8° | 64.1° |
| C2 | C4 | H8 | H9 | 117.3° | 119.9° |
| C2 | C4 | C5 | H10 | 59.7° | 56.2° |
| C4 | C5 | N1 | P1 | 125.2° | 120.0° |
| C4 | C5 | N1 | H10 | 116.4° | 120.0° |
| C4 | C5 | P1 | H10 | 116.3° | 120.0° |
| C4 | C5 | P1 | O1 | 179.2° | 65.7° |
| C4 | C5 | P1 | O2 | 57.5° | 54.3° |
| C5 | C4 | C2 | H4 | 57.2° | 54.4° |
| C5 | C4 | H8 | H9 | 117.3° | 120.0° |
| C4 | C5 | N1 | H11 | 180.0° | 176.0° |
| C4 | C5 | N1 | H12 | 60.0° | 60.0° |
| C4 | C5 | P1 | O3 | 60.2° | 174.4° |
| N1 | C5 | P1 | H10 | 119.7° | 119.9° |
| N1 | C5 | P1 | O1 | 56.7° | 174.3° |
| N1 | C5 | P1 | O2 | 178.4° | 65.7° |
| N1 | C5 | C4 | H8 | 179.7° | 176.2° |
| N1 | C5 | C4 | H9 | 60.3° | 56.2° |
| C5 | N1 | H11 | H12 | 120.0° | 124.0° |
| N1 | C5 | P1 | O3 | 63.8° | 54.3° |
| C5 | P1 | O1 | O2 | 122.3° | 120.0° |
| C5 | P1 | O1 | O3 | 126.9° | 120.0° |
| C5 | P1 | O2 | O3 | 125.7° | 120.1° |
| P1 | C5 | C4 | H8 | 57.8° | 56.2° |
| P1 | C5 | C4 | H9 | 62.3° | 63.8° |
| P1 | C5 | N1 | H11 | 54.8° | 63.9° |
| P1 | C5 | N1 | H12 | 65.2° | 60.0° |
| C5 | P1 | O1 | H13 | 122.3° | 175.0° |
| C5 | P1 | O3 | H14 | 121.8° | 59.9° |
| O1 | P1 | O2 | O3 | 112.5° | 119.9° |
| O1 | P1 | C5 | H10 | 62.9° | 54.4° |
| O1 | P1 | O3 | H14 | 115.4° | 60.1° |
| O2 | P1 | C5 | H10 | 58.8° | 174.4° |
| O2 | P1 | O1 | H13 | 0.0° | 65.0° |
| O2 | P1 | O3 | H14 | 0.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.0° | 60.1° |
| H2 | C1 | C2 | H4 | 177.0° | 60.0° |
| H3 | C1 | C2 | H4 | 57.0° | 180.0° |
| H4 | C2 | C3 | H5 | 61.2° | 64.0° |
| H4 | C2 | C3 | H6 | 58.8° | 56.0° |
| H4 | C2 | C3 | H7 | 178.8° | 175.9° |
| H4 | C2 | C4 | H8 | 177.2° | 174.5° |
| H4 | C2 | C4 | H9 | 62.8° | 65.6° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C5 | H10 | 60.2° | 63.8° |
| H9 | C4 | C5 | H10 | 179.7° | 176.2° |
| H10 | C5 | N1 | H11 | 63.6° | 56.0° |
| H10 | C5 | N1 | H12 | 176.4° | 180.0° |
| H10 | C5 | P1 | O3 | 176.5° | 65.6° |
| O3 | P1 | O1 | H13 | 110.8° | 55.0° |
