IPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | O3 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.58Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | O4 | doub | 1.21Å | 1.25Å | |
| C4 | O5 | sing | 1.34Å | 1.25Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 119.2° | 120.0° |
| C2 | C1 | O3 | 118.7° | 120.0° |
| C1 | C2 | C3 | 108.8° | 109.5° |
| C1 | C2 | O1 | 115.8° | 109.5° |
| C1 | C2 | H2 | 105.8° | 109.5° |
| O2 | C1 | O3 | 122.1° | 120.0° |
| C1 | O2 | HO2 | 119.2° | 120.0° |
| C3 | C2 | O1 | 110.4° | 109.5° |
| C3 | C2 | H2 | 111.8° | 109.4° |
| C2 | C3 | C4 | 109.9° | 109.5° |
| C2 | C3 | C5 | 106.8° | 109.5° |
| C2 | C3 | H3 | 111.6° | 109.5° |
| O1 | C2 | H2 | 104.2° | 109.5° |
| C2 | O1 | HO1 | 115.8° | 106.8° |
| C4 | C3 | C5 | 111.3° | 109.4° |
| C4 | C3 | H3 | 107.1° | 109.5° |
| C3 | C4 | O4 | 119.1° | 120.0° |
| C3 | C4 | O5 | 119.1° | 120.0° |
| C5 | C3 | H3 | 110.2° | 109.5° |
| C3 | C5 | C6 | 111.5° | 109.5° |
| C3 | C5 | C7 | 112.7° | 109.5° |
| C3 | C5 | H5 | 106.4° | 109.5° |
| O4 | C4 | O5 | 121.7° | 119.9° |
| C4 | O5 | HO5 | 119.1° | 120.1° |
| C6 | C5 | C7 | 111.5° | 109.5° |
| C6 | C5 | H5 | 107.8° | 109.4° |
| C5 | C6 | H61 | 111.6° | 109.5° |
| C5 | C6 | H62 | 111.5° | 109.5° |
| C5 | C6 | H63 | 111.5° | 109.4° |
| C7 | C5 | H5 | 106.5° | 109.4° |
| C5 | C7 | H71 | 112.7° | 109.4° |
| C5 | C7 | H72 | 111.0° | 109.5° |
| C5 | C7 | H73 | 111.0° | 109.6° |
| H61 | C6 | H62 | 111.4° | 109.5° |
| H61 | C6 | H63 | 111.5° | 109.5° |
| H62 | C6 | H63 | 98.9° | 109.5° |
| H71 | C7 | H72 | 111.1° | 109.5° |
| H71 | C7 | H73 | 111.0° | 109.4° |
| H72 | C7 | H73 | 99.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | O3 | 178.9° | 179.9° |
| C1 | C2 | C3 | O1 | 128.1° | 120.0° |
| C1 | C2 | C3 | H2 | 116.5° | 120.0° |
| C1 | C2 | O1 | H2 | 115.7° | 120.1° |
| C1 | C2 | C3 | C4 | 64.1° | 60.0° |
| C1 | C2 | C3 | C5 | 175.0° | 180.0° |
| C1 | C2 | C3 | H3 | 54.5° | 60.0° |
| C1 | C2 | O1 | HO1 | 180.0° | 60.0° |
| C2 | C1 | O2 | HO2 | 180.0° | 180.0° |
| O2 | C1 | C2 | C3 | 111.7° | 60.0° |
| O2 | C1 | C2 | O1 | 13.3° | 180.0° |
| O2 | C1 | C2 | H2 | 128.1° | 60.0° |
| O3 | C1 | C2 | C3 | 67.2° | 120.0° |
| O3 | C1 | C2 | O1 | 167.8° | 0.0° |
| O3 | C1 | C2 | H2 | 53.0° | 120.1° |
| O3 | C1 | O2 | HO2 | 1.1° | 0.1° |
| C3 | C2 | O1 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | C5 | 118.1° | 120.0° |
| C2 | C3 | C4 | H3 | 121.4° | 120.0° |
| C2 | C3 | C5 | H3 | 121.4° | 120.0° |
| C2 | C3 | C4 | O4 | 85.0° | 120.1° |
| C2 | C3 | C4 | O5 | 93.6° | 60.1° |
| C2 | C3 | C5 | C6 | 172.4° | 60.0° |
| C2 | C3 | C5 | C7 | 46.1° | 180.0° |
| C2 | C3 | C5 | H5 | 70.3° | 60.0° |
| C3 | C2 | O1 | HO1 | 55.8° | 60.0° |
| O1 | C2 | C3 | C4 | 64.0° | 60.0° |
| O1 | C2 | C3 | C5 | 56.9° | 60.0° |
| O1 | C2 | C3 | H3 | 177.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | C5 | 58.6° | 60.0° |
| H2 | C2 | C3 | H3 | 62.0° | 60.0° |
| H2 | C2 | O1 | HO1 | 64.3° | 179.9° |
| C4 | C3 | C5 | H3 | 118.7° | 120.0° |
| C3 | C4 | O4 | O5 | 178.5° | 179.9° |
| C4 | C3 | C5 | C6 | 67.6° | 179.9° |
| C4 | C3 | C5 | C7 | 166.1° | 60.0° |
| C4 | C3 | C5 | H5 | 49.7° | 60.0° |
| C3 | C4 | O5 | HO5 | 180.0° | 180.0° |
| C5 | C3 | C4 | O4 | 33.1° | 0.1° |
| C5 | C3 | C4 | O5 | 148.3° | 179.9° |
| C3 | C5 | C6 | C7 | 127.0° | 120.1° |
| C3 | C5 | C6 | H5 | 116.5° | 120.0° |
| C3 | C5 | C7 | H5 | 116.3° | 120.1° |
| C3 | C5 | C6 | H61 | 180.0° | 180.0° |
| C3 | C5 | C6 | H62 | 54.7° | 59.9° |
| C3 | C5 | C6 | H63 | 54.7° | 60.1° |
| C3 | C5 | C7 | H71 | 180.0° | 60.0° |
| C3 | C5 | C7 | H72 | 54.7° | 60.0° |
| C3 | C5 | C7 | H73 | 54.8° | 180.0° |
| H3 | C3 | C4 | O4 | 153.7° | 119.9° |
| H3 | C3 | C4 | O5 | 27.8° | 60.0° |
| H3 | C3 | C5 | C6 | 51.0° | 60.1° |
| H3 | C3 | C5 | C7 | 75.3° | 60.0° |
| H3 | C3 | C5 | H5 | 168.3° | 180.0° |
| O4 | C4 | O5 | HO5 | 1.5° | 0.1° |
| C6 | C5 | C7 | H5 | 117.3° | 119.9° |
| C5 | C6 | H61 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H63 | 125.3° | 119.9° |
| C5 | C6 | H62 | H63 | 117.3° | 119.9° |
| C6 | C5 | C7 | H71 | 53.6° | 60.0° |
| C6 | C5 | C7 | H72 | 179.0° | 180.0° |
| C6 | C5 | C7 | H73 | 71.6° | 60.0° |
| C7 | C5 | C6 | H61 | 53.0° | 59.9° |
| C7 | C5 | C6 | H62 | 72.2° | 180.0° |
| C7 | C5 | C6 | H63 | 178.3° | 60.0° |
| C5 | C7 | H71 | H72 | 125.3° | 120.0° |
| C5 | C7 | H71 | H73 | 125.2° | 120.1° |
| C5 | C7 | H72 | H73 | 116.9° | 120.1° |
| H5 | C5 | C6 | H61 | 63.5° | 60.0° |
| H5 | C5 | C6 | H62 | 171.2° | 60.1° |
| H5 | C5 | C6 | H63 | 61.8° | 179.9° |
| H5 | C5 | C7 | H71 | 63.7° | 179.9° |
| H5 | C5 | C7 | H72 | 61.6° | 60.1° |
| H5 | C5 | C7 | H73 | 171.1° | 59.9° |
| H61 | C6 | H62 | H63 | 117.3° | 120.0° |
| H71 | C7 | H72 | H73 | 116.9° | 119.9° |
