Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.21Å | 1.24Å | |
| C | O2 | sing | 1.35Å | 1.32Å | |
| C | O | sing | 1.34Å | 1.44Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O | C' | sing | 1.45Å | 1.45Å | |
| C' | C1 | sing | 1.53Å | 1.54Å | |
| C' | C2 | sing | 1.53Å | 1.51Å | |
| C' | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H23 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 129.3° | 120.0° |
| O1 | C | O | 123.5° | 120.0° |
| O2 | C | O | 107.0° | 119.9° |
| C | O2 | HO2 | 129.2° | 120.0° |
| C | O | C' | 120.3° | 119.9° |
| O | C' | C1 | 108.7° | 109.4° |
| O | C' | C2 | 116.8° | 109.5° |
| O | C' | C3 | 107.9° | 109.5° |
| C1 | C' | C2 | 110.6° | 109.5° |
| C1 | C' | C3 | 106.1° | 109.5° |
| C' | C1 | H11 | 108.7° | 109.5° |
| C' | C1 | H12 | 112.5° | 109.5° |
| C' | C1 | H13 | 112.5° | 109.5° |
| C2 | C' | C3 | 106.1° | 109.5° |
| C' | C2 | H21 | 116.8° | 109.5° |
| C' | C2 | H22 | 109.6° | 109.4° |
| C' | C2 | H23 | 109.5° | 109.5° |
| C' | C3 | H31 | 107.9° | 109.5° |
| C' | C3 | H32 | 112.8° | 109.5° |
| C' | C3 | H33 | 112.8° | 109.4° |
| H11 | C1 | H12 | 112.5° | 109.4° |
| H11 | C1 | H13 | 112.5° | 109.4° |
| H12 | C1 | H13 | 98.0° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.4° |
| H21 | C2 | H23 | 109.6° | 109.5° |
| H22 | C2 | H23 | 100.6° | 109.5° |
| H31 | C3 | H32 | 112.8° | 109.5° |
| H31 | C3 | H33 | 112.8° | 109.4° |
| H32 | C3 | H33 | 97.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | O | 175.0° | 180.0° |
| O1 | C | O2 | HO2 | 180.0° | 0.0° |
| O1 | C | O | C' | 8.3° | 0.0° |
| O2 | C | O | C' | 176.3° | 180.0° |
| O | C | O2 | HO2 | 5.0° | 180.0° |
| C | O | C' | C1 | 175.5° | 180.0° |
| C | O | C' | C2 | 58.5° | 60.0° |
| C | O | C' | C3 | 60.9° | 60.0° |
| O | C' | C1 | C2 | 129.6° | 120.0° |
| O | C' | C1 | C3 | 115.8° | 120.0° |
| O | C' | C2 | C3 | 120.3° | 120.0° |
| O | C' | C1 | H11 | 180.0° | 180.0° |
| O | C' | C1 | H12 | 54.8° | 60.0° |
| O | C' | C1 | H13 | 54.8° | 60.0° |
| O | C' | C2 | H21 | 180.0° | 60.0° |
| O | C' | C2 | H22 | 54.8° | 180.0° |
| O | C' | C2 | H23 | 54.7° | 60.0° |
| O | C' | C3 | H31 | 180.0° | 60.0° |
| O | C' | C3 | H32 | 54.8° | 60.0° |
| O | C' | C3 | H33 | 54.8° | 180.0° |
| C1 | C' | C2 | C3 | 114.6° | 120.1° |
| C' | C1 | H11 | H12 | 125.2° | 120.0° |
| C' | C1 | H11 | H13 | 125.2° | 120.0° |
| C' | C1 | H12 | H13 | 118.5° | 120.1° |
| C1 | C' | C2 | H21 | 54.8° | 59.9° |
| C1 | C' | C2 | H22 | 70.3° | 60.0° |
| C1 | C' | C2 | H23 | 179.9° | 180.0° |
| C1 | C' | C3 | H31 | 63.6° | 59.9° |
| C1 | C' | C3 | H32 | 171.1° | 180.0° |
| C1 | C' | C3 | H33 | 61.6° | 60.0° |
| C2 | C' | C1 | H11 | 50.4° | 60.0° |
| C2 | C' | C1 | H12 | 175.6° | 59.9° |
| C2 | C' | C1 | H13 | 74.8° | 180.0° |
| C' | C2 | H21 | H22 | 125.2° | 120.0° |
| C' | C2 | H21 | H23 | 125.3° | 120.0° |
| C' | C2 | H22 | H23 | 115.3° | 120.0° |
| C2 | C' | C3 | H31 | 54.1° | 180.0° |
| C2 | C' | C3 | H32 | 71.2° | 60.0° |
| C2 | C' | C3 | H33 | 179.3° | 60.0° |
| C3 | C' | C1 | H11 | 64.2° | 60.0° |
| C3 | C' | C1 | H12 | 61.0° | 180.0° |
| C3 | C' | C1 | H13 | 170.6° | 59.9° |
| C3 | C' | C2 | H21 | 59.8° | 180.0° |
| C3 | C' | C2 | H22 | 175.1° | 60.0° |
| C3 | C' | C2 | H23 | 65.6° | 60.0° |
| C' | C3 | H31 | H32 | 125.2° | 120.0° |
| C' | C3 | H31 | H33 | 125.3° | 120.0° |
| C' | C3 | H32 | H33 | 118.8° | 120.0° |
| H11 | C1 | H12 | H13 | 118.4° | 120.0° |
| H21 | C2 | H22 | H23 | 115.3° | 120.0° |
| H31 | C3 | H32 | H33 | 118.7° | 120.0° |
