PUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 120.0° | 120.0° |
| O2 | C2 | C3 | 119.5° | 120.0° |
| O3 | C3 | C2 | 109.7° | 109.5° |
| O3 | C3 | C4 | 109.8° | 109.4° |
| O3 | C3 | H9 | 110.2° | 109.5° |
| C3 | O3 | H10 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | O1 | 109.9° | 109.5° |
| C2 | C1 | H6 | 109.3° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | C3 | C4 | 109.8° | 109.4° |
| C2 | C3 | H9 | 108.8° | 109.5° |
| O1 | C1 | H6 | 109.4° | 109.5° |
| O1 | C1 | H7 | 109.3° | 109.5° |
| C1 | O1 | H8 | 109.5° | 114.0° |
| C3 | C4 | O4 | 110.1° | 109.5° |
| C3 | C4 | C5 | 111.4° | 109.5° |
| C3 | C4 | H1 | 108.1° | 109.5° |
| C4 | C3 | H9 | 108.6° | 109.5° |
| O4 | C4 | C5 | 109.5° | 109.4° |
| O4 | C4 | H1 | 109.5° | 109.5° |
| C4 | O4 | H11 | 109.5° | 114.0° |
| C4 | C5 | O5 | 109.6° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C5 | C4 | H1 | 108.1° | 109.4° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| O5 | C5 | C6 | 109.7° | 109.5° |
| O5 | C5 | H5 | 110.2° | 109.4° |
| C5 | O5 | H12 | 109.5° | 113.9° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | O3 | 5.1° | 14.9° |
| O2 | C2 | C1 | C3 | 167.7° | 179.9° |
| O2 | C2 | C1 | O1 | 38.9° | 0.0° |
| O2 | C2 | C3 | C4 | 115.6° | 105.0° |
| O2 | C2 | C1 | H6 | 81.2° | 120.0° |
| O2 | C2 | C1 | H7 | 158.9° | 120.0° |
| O2 | C2 | C3 | H9 | 125.6° | 135.0° |
| O3 | C3 | C2 | C1 | 162.7° | 165.0° |
| O3 | C3 | C2 | C4 | 120.7° | 119.9° |
| O3 | C3 | C2 | H9 | 120.5° | 120.0° |
| O3 | C3 | C4 | H9 | 120.5° | 120.0° |
| O3 | C3 | C4 | O4 | 166.2° | 180.0° |
| O3 | C3 | C4 | C5 | 72.1° | 60.0° |
| O3 | C3 | C4 | H1 | 46.6° | 60.0° |
| C2 | C1 | O1 | H6 | 120.0° | 120.0° |
| C2 | C1 | O1 | H7 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 76.6° | 75.1° |
| C2 | C1 | H6 | H7 | 119.8° | 120.0° |
| C2 | C1 | O1 | H8 | 16.2° | 180.0° |
| C1 | C2 | C3 | H9 | 42.2° | 45.0° |
| C3 | C2 | C1 | O1 | 153.4° | 180.0° |
| C2 | C3 | C4 | H9 | 118.8° | 120.0° |
| C2 | C3 | C4 | O4 | 45.6° | 60.0° |
| C2 | C3 | C4 | C5 | 167.2° | 180.0° |
| C2 | C3 | C4 | H1 | 74.1° | 60.0° |
| C3 | C2 | C1 | H6 | 86.5° | 59.9° |
| C3 | C2 | C1 | H7 | 33.4° | 60.0° |
| C2 | C3 | O3 | H10 | 2.3° | 59.9° |
| O1 | C1 | H6 | H7 | 119.8° | 120.0° |
| C3 | C4 | O4 | C5 | 122.8° | 120.0° |
| C3 | C4 | O4 | H1 | 118.8° | 120.1° |
| C3 | C4 | C5 | H1 | 118.7° | 120.1° |
| C3 | C4 | C5 | O5 | 65.1° | 60.0° |
| C3 | C4 | C5 | C6 | 174.4° | 180.0° |
| C3 | C4 | C5 | H5 | 55.5° | 59.9° |
| C4 | C3 | O3 | H10 | 118.4° | 60.0° |
| C3 | C4 | O4 | H11 | 180.0° | 60.0° |
| O4 | C4 | C5 | H1 | 119.3° | 120.0° |
| O4 | C4 | C5 | O5 | 172.8° | 180.0° |
| O4 | C4 | C5 | C6 | 52.4° | 60.0° |
| O4 | C4 | C5 | H5 | 66.5° | 60.0° |
| O4 | C4 | C3 | H9 | 73.3° | 60.0° |
| C4 | C5 | O5 | C6 | 120.3° | 120.0° |
| C4 | C5 | O5 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | H2 | 180.0° | 60.0° |
| C4 | C5 | C6 | H3 | 60.0° | 180.0° |
| C4 | C5 | C6 | H4 | 60.0° | 60.0° |
| C5 | C4 | C3 | H9 | 48.4° | 59.9° |
| C5 | C4 | O4 | H11 | 57.2° | 60.0° |
| C4 | C5 | O5 | H12 | 180.0° | 60.0° |
| O5 | C5 | C6 | H5 | 120.7° | 119.9° |
| O5 | C5 | C4 | H1 | 53.5° | 60.1° |
| O5 | C5 | C6 | H2 | 59.6° | 180.0° |
| O5 | C5 | C6 | H3 | 60.4° | 60.0° |
| O5 | C5 | C6 | H4 | 179.6° | 60.0° |
| C6 | C5 | C4 | H1 | 66.9° | 60.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | O5 | H12 | 59.7° | 60.0° |
| H1 | C4 | C5 | H5 | 174.2° | 180.0° |
| H1 | C4 | C3 | H9 | 167.1° | 180.0° |
| H1 | C4 | O4 | H11 | 61.2° | 179.9° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H2 | C6 | C5 | H5 | 61.1° | 60.1° |
| H3 | C6 | C5 | H5 | 178.9° | 60.0° |
| H4 | C6 | C5 | H5 | 58.9° | 180.0° |
| H5 | C5 | O5 | H12 | 60.2° | 180.0° |
| H6 | C1 | O1 | H8 | 103.8° | 60.0° |
| H7 | C1 | O1 | H8 | 136.3° | 60.0° |
| H9 | C3 | O3 | H10 | 122.0° | 180.0° |
