PIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CT | C1 | sing | 1.53Å | 1.56Å | |
| CT | C2 | sing | 1.53Å | 1.53Å | |
| CT | C3 | sing | 1.53Å | 1.50Å | |
| CT | C | sing | 1.51Å | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C | O1 | doub | 1.21Å | 1.24Å | |
| C | O2 | sing | 1.34Å | 1.28Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | CT | C2 | 109.9° | 109.5° |
| C1 | CT | C3 | 109.4° | 109.5° |
| C1 | CT | C | 107.2° | 109.5° |
| CT | C1 | H11 | 109.9° | 109.5° |
| CT | C1 | H12 | 112.0° | 109.4° |
| CT | C1 | H13 | 112.0° | 109.4° |
| C2 | CT | C3 | 112.1° | 109.5° |
| C2 | CT | C | 105.6° | 109.5° |
| CT | C2 | H21 | 109.9° | 109.5° |
| CT | C2 | H22 | 112.1° | 109.5° |
| CT | C2 | H23 | 112.1° | 109.5° |
| C3 | CT | C | 112.5° | 109.5° |
| CT | C3 | H31 | 109.4° | 109.5° |
| CT | C3 | H32 | 112.2° | 109.5° |
| CT | C3 | H33 | 112.2° | 109.5° |
| CT | C | O1 | 112.6° | 120.0° |
| CT | C | O2 | 121.6° | 120.1° |
| H11 | C1 | H12 | 112.0° | 109.5° |
| H11 | C1 | H13 | 112.1° | 109.5° |
| H12 | C1 | H13 | 98.3° | 109.5° |
| H21 | C2 | H22 | 112.0° | 109.5° |
| H21 | C2 | H23 | 112.0° | 109.5° |
| H22 | C2 | H23 | 98.3° | 109.4° |
| H31 | C3 | H32 | 112.2° | 109.5° |
| H31 | C3 | H33 | 112.3° | 109.5° |
| H32 | C3 | H33 | 98.2° | 109.4° |
| O1 | C | O2 | 122.2° | 119.9° |
| C | O2 | HO2 | 121.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | CT | C2 | C3 | 121.9° | 120.0° |
| C1 | CT | C2 | C | 115.3° | 120.1° |
| C1 | CT | C3 | C | 119.0° | 120.1° |
| CT | C1 | H11 | H12 | 125.3° | 120.0° |
| CT | C1 | H11 | H13 | 125.3° | 120.0° |
| CT | C1 | H12 | H13 | 117.9° | 120.0° |
| C1 | CT | C2 | H21 | 180.0° | 60.0° |
| C1 | CT | C2 | H22 | 54.7° | 60.0° |
| C1 | CT | C2 | H23 | 54.7° | 179.9° |
| C1 | CT | C3 | H31 | 180.0° | 60.0° |
| C1 | CT | C3 | H32 | 54.8° | 179.9° |
| C1 | CT | C3 | H33 | 54.7° | 60.0° |
| C1 | CT | C | O1 | 74.8° | 0.0° |
| C1 | CT | C | O2 | 84.2° | 180.0° |
| C2 | CT | C3 | C | 118.8° | 120.0° |
| C2 | CT | C1 | H11 | 180.0° | 60.0° |
| C2 | CT | C1 | H12 | 54.7° | 60.0° |
| C2 | CT | C1 | H13 | 54.7° | 180.0° |
| CT | C2 | H21 | H22 | 125.3° | 120.0° |
| CT | C2 | H21 | H23 | 125.3° | 120.0° |
| CT | C2 | H22 | H23 | 118.0° | 120.0° |
| C2 | CT | C3 | H31 | 57.8° | 180.0° |
| C2 | CT | C3 | H32 | 67.4° | 60.0° |
| C2 | CT | C3 | H33 | 176.9° | 60.0° |
| C2 | CT | C | O1 | 42.3° | 120.0° |
| C2 | CT | C | O2 | 158.7° | 60.0° |
| C3 | CT | C1 | H11 | 56.4° | 60.0° |
| C3 | CT | C1 | H12 | 68.8° | 180.0° |
| C3 | CT | C1 | H13 | 178.2° | 60.0° |
| C3 | CT | C2 | H21 | 58.1° | 180.0° |
| C3 | CT | C2 | H22 | 176.6° | 60.0° |
| C3 | CT | C2 | H23 | 67.2° | 60.0° |
| CT | C3 | H31 | H32 | 125.2° | 120.0° |
| CT | C3 | H31 | H33 | 125.3° | 120.0° |
| CT | C3 | H32 | H33 | 118.2° | 120.0° |
| C3 | CT | C | O1 | 164.9° | 120.0° |
| C3 | CT | C | O2 | 36.1° | 60.0° |
| C | CT | C1 | H11 | 65.8° | 180.0° |
| C | CT | C1 | H12 | 169.0° | 60.0° |
| C | CT | C1 | H13 | 59.5° | 60.0° |
| C | CT | C2 | H21 | 64.7° | 60.0° |
| C | CT | C2 | H22 | 60.6° | 180.0° |
| C | CT | C2 | H23 | 170.0° | 60.0° |
| C | CT | C3 | H31 | 61.0° | 60.0° |
| C | CT | C3 | H32 | 173.8° | 60.0° |
| C | CT | C3 | H33 | 64.3° | 180.0° |
| CT | C | O1 | O2 | 158.8° | 180.0° |
| CT | C | O2 | HO2 | 180.0° | 180.0° |
| H11 | C1 | H12 | H13 | 118.0° | 120.0° |
| H21 | C2 | H22 | H23 | 117.9° | 120.0° |
| H31 | C3 | H32 | H33 | 118.2° | 120.0° |
| O1 | C | O2 | HO2 | 23.1° | 0.0° |
