PGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | O3 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| O4 | C6 | sing | 1.43Å | 1.45Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C5 | O3 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 106.5° | 109.5° |
| O1 | C1 | H1 | 113.3° | 109.5° |
| O1 | C1 | H12 | 113.3° | 109.5° |
| C1 | O1 | HO1 | 106.5° | 106.8° |
| C2 | C1 | H1 | 113.3° | 109.4° |
| C2 | C1 | H12 | 113.4° | 109.5° |
| C1 | C2 | O2 | 120.8° | 109.4° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C1 | C2 | H22 | 108.1° | 109.4° |
| H1 | C1 | H12 | 97.1° | 109.5° |
| O2 | C2 | H2 | 108.2° | 109.4° |
| O2 | C2 | H22 | 108.2° | 109.5° |
| C2 | O2 | C3 | 115.3° | 106.8° |
| H2 | C2 | H22 | 101.8° | 109.5° |
| O2 | C3 | C4 | 116.2° | 109.5° |
| O2 | C3 | H3 | 109.7° | 109.5° |
| O2 | C3 | H32 | 109.7° | 109.5° |
| C4 | C3 | H3 | 109.8° | 109.4° |
| C4 | C3 | H32 | 109.8° | 109.5° |
| C3 | C4 | O3 | 118.2° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.4° |
| C3 | C4 | H42 | 109.0° | 109.4° |
| H3 | C3 | H32 | 100.4° | 109.4° |
| O3 | C4 | H4 | 109.1° | 109.5° |
| O3 | C4 | H42 | 109.1° | 109.5° |
| C4 | O3 | C5 | 125.0° | 106.8° |
| H4 | C4 | H42 | 101.1° | 109.5° |
| C6 | O4 | HO4 | 109.4° | 106.8° |
| O4 | C6 | C5 | 109.4° | 109.5° |
| O4 | C6 | H6 | 112.3° | 109.4° |
| O4 | C6 | H62 | 112.2° | 109.5° |
| C5 | C6 | H6 | 112.2° | 109.5° |
| C5 | C6 | H62 | 112.2° | 109.4° |
| C6 | C5 | O3 | 114.2° | 109.5° |
| C6 | C5 | H5 | 110.5° | 109.4° |
| C6 | C5 | H52 | 110.5° | 109.5° |
| H6 | C6 | H62 | 98.2° | 109.5° |
| O3 | C5 | H5 | 110.5° | 109.5° |
| O3 | C5 | H52 | 110.5° | 109.4° |
| H5 | C5 | H52 | 99.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 125.3° | 120.0° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H1 | H12 | 119.2° | 120.0° |
| O1 | C1 | C2 | O2 | 84.5° | 60.0° |
| O1 | C1 | C2 | H2 | 40.7° | 180.0° |
| O1 | C1 | C2 | H22 | 150.2° | 60.0° |
| C2 | C1 | H1 | H12 | 119.3° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | O2 | H2 | 125.2° | 120.0° |
| C1 | C2 | O2 | H22 | 125.2° | 120.0° |
| C1 | C2 | H2 | H22 | 113.8° | 120.0° |
| C1 | C2 | O2 | C3 | 177.8° | 179.9° |
| H1 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H1 | C1 | C2 | O2 | 150.2° | 60.0° |
| H1 | C1 | C2 | H2 | 84.6° | 60.0° |
| H1 | C1 | C2 | H22 | 24.9° | NaN° |
| H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H12 | C1 | C2 | O2 | 40.8° | 180.0° |
| H12 | C1 | C2 | H2 | 166.0° | 60.0° |
| H12 | C1 | C2 | H22 | 84.5° | 60.0° |
| O2 | C2 | H2 | H22 | 113.8° | 120.0° |
| C2 | O2 | C3 | C4 | 98.7° | 180.0° |
| C2 | O2 | C3 | H3 | 26.6° | 60.1° |
| C2 | O2 | C3 | H32 | 136.0° | 60.0° |
| H2 | C2 | O2 | C3 | 57.0° | 60.0° |
| H22 | C2 | O2 | C3 | 52.5° | 60.0° |
| O2 | C3 | C4 | H3 | 125.3° | 120.0° |
| O2 | C3 | C4 | H32 | 125.3° | 120.1° |
| O2 | C3 | H3 | H32 | 115.5° | 120.1° |
| O2 | C3 | C4 | O3 | 84.3° | 59.9° |
| O2 | C3 | C4 | H4 | 150.4° | 180.0° |
| O2 | C3 | C4 | H42 | 40.9° | 60.0° |
| C4 | C3 | H3 | H32 | 115.6° | 120.0° |
| C3 | C4 | O3 | H4 | 125.3° | 120.0° |
| C3 | C4 | O3 | H42 | 125.2° | 119.9° |
| C3 | C4 | H4 | H42 | 114.8° | 119.9° |
| C3 | C4 | O3 | C5 | 162.1° | 180.0° |
| H3 | C3 | C4 | O3 | 41.0° | 60.0° |
| H3 | C3 | C4 | H4 | 84.3° | 60.0° |
| H3 | C3 | C4 | H42 | 166.2° | 180.0° |
| H32 | C3 | C4 | O3 | 150.4° | 180.0° |
| H32 | C3 | C4 | H4 | 25.2° | 59.9° |
| H32 | C3 | C4 | H42 | 84.3° | 60.1° |
| O3 | C4 | H4 | H42 | 114.8° | 120.1° |
| C4 | O3 | C5 | C6 | 139.9° | 180.0° |
| C4 | O3 | C5 | H5 | 94.8° | 60.0° |
| C4 | O3 | C5 | H52 | 14.7° | 60.0° |
| H4 | C4 | O3 | C5 | 72.6° | 60.0° |
| H42 | C4 | O3 | C5 | 36.9° | 60.1° |
| O4 | C6 | C5 | H6 | 125.3° | 120.0° |
| O4 | C6 | C5 | H62 | 125.2° | 120.0° |
| O4 | C6 | H6 | H62 | 118.2° | 120.0° |
| O4 | C6 | C5 | O3 | 134.5° | 60.0° |
| O4 | C6 | C5 | H5 | 9.2° | 60.0° |
| O4 | C6 | C5 | H52 | 100.2° | 180.0° |
| HO4 | O4 | C6 | C5 | 180.0° | 180.0° |
| HO4 | O4 | C6 | H6 | 54.8° | 60.0° |
| HO4 | O4 | C6 | H62 | 54.8° | 60.0° |
| C5 | C6 | H6 | H62 | 118.1° | 120.0° |
| C6 | C5 | O3 | H5 | 125.3° | 120.0° |
| C6 | C5 | O3 | H52 | 125.3° | 120.1° |
| C6 | C5 | H5 | H52 | 116.3° | 120.0° |
| H6 | C6 | C5 | O3 | 100.2° | 180.0° |
| H6 | C6 | C5 | H5 | 134.5° | 60.0° |
| H6 | C6 | C5 | H52 | 25.1° | 60.0° |
| H62 | C6 | C5 | O3 | 9.3° | 60.0° |
| H62 | C6 | C5 | H5 | 116.0° | NaN° |
| H62 | C6 | C5 | H52 | 134.6° | 60.0° |
| O3 | C5 | H5 | H52 | 116.3° | 120.0° |
