IOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.21Å | 1.36Å | |
| O03 | C02 | doub | 1.21Å | 1.23Å | |
| C01 | C02 | sing | 1.49Å | 1.37Å | |
| C01 | O02 | sing | 1.35Å | 1.22Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C06 | C04 | sing | 1.53Å | 1.53Å | |
| O04 | C04 | sing | 1.43Å | 1.42Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | O06 | doub | 1.21Å | 1.20Å | |
| C05 | O05 | sing | 1.34Å | 1.35Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H02 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H08 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| O04 | H04 | sing | 0.97Å | 0.95Å | |
| O05 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 121.2° | 120.0° |
| O01 | C01 | O02 | 116.2° | 120.0° |
| O03 | C02 | C01 | 122.8° | 120.0° |
| O03 | C02 | C03 | 120.5° | 120.0° |
| C02 | C01 | O02 | 122.5° | 120.0° |
| C01 | C02 | C03 | 116.7° | 120.0° |
| C01 | O02 | H1 | 109.5° | 117.0° |
| C02 | C03 | C04 | 113.1° | 109.5° |
| C02 | C03 | H03 | 108.5° | 109.5° |
| C02 | C03 | H02 | 108.6° | 109.5° |
| C03 | C04 | C06 | 113.2° | 109.4° |
| C03 | C04 | O04 | 108.8° | 109.5° |
| C03 | C04 | C05 | 107.5° | 109.5° |
| C04 | C03 | H03 | 108.6° | 109.4° |
| C04 | C03 | H02 | 108.6° | 109.4° |
| C06 | C04 | O04 | 110.3° | 109.5° |
| C06 | C04 | C05 | 107.8° | 109.5° |
| C04 | C06 | H06 | 109.5° | 109.5° |
| C04 | C06 | H08 | 109.5° | 109.4° |
| C04 | C06 | H07 | 109.5° | 109.5° |
| O04 | C04 | C05 | 109.2° | 109.5° |
| C04 | O04 | H04 | 109.5° | 114.0° |
| C04 | C05 | O06 | 126.0° | 120.0° |
| C04 | C05 | O05 | 110.7° | 120.0° |
| O06 | C05 | O05 | 123.3° | 120.0° |
| C05 | O05 | H2 | 109.5° | 117.0° |
| H03 | C03 | H02 | 109.4° | 109.5° |
| H06 | C06 | H08 | 109.5° | 109.4° |
| H06 | C06 | H07 | 109.5° | 109.5° |
| H08 | C06 | H07 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | O03 | 6.4° | 179.7° |
| O01 | C01 | C02 | O02 | 179.8° | 179.7° |
| O01 | C01 | C02 | C03 | 175.2° | 0.3° |
| O01 | C01 | O02 | H1 | 0.0° | 0.3° |
| O03 | C02 | C01 | C03 | 178.4° | 180.0° |
| O03 | C02 | C01 | O02 | 173.5° | 0.0° |
| O03 | C02 | C03 | C04 | 63.9° | 0.0° |
| O03 | C02 | C03 | H03 | 56.6° | 119.9° |
| O03 | C02 | C03 | H02 | 175.5° | 120.0° |
| C01 | C02 | C03 | C04 | 114.6° | 180.0° |
| C01 | C02 | C03 | H03 | 124.9° | 60.0° |
| C01 | C02 | C03 | H02 | 6.0° | 60.1° |
| C02 | C01 | O02 | H1 | 179.8° | 180.0° |
| O02 | C01 | C02 | C03 | 5.0° | 180.0° |
| C02 | C03 | C04 | H03 | 120.5° | 120.0° |
| C02 | C03 | C04 | H02 | 120.6° | 120.0° |
| C02 | C03 | C04 | C06 | 59.1° | 60.0° |
| C02 | C03 | C04 | O04 | 63.9° | 60.0° |
| C02 | C03 | C04 | C05 | 178.0° | 180.0° |
| C02 | C03 | H03 | H02 | 118.3° | 120.1° |
| C03 | C04 | C06 | O04 | 122.2° | 120.0° |
| C03 | C04 | C06 | C05 | 118.7° | 120.0° |
| C03 | C04 | O04 | C05 | 117.0° | 120.0° |
| C03 | C04 | C05 | O06 | 48.6° | 25.0° |
| C03 | C04 | C05 | O05 | 130.4° | 155.1° |
| C04 | C03 | H03 | H02 | 118.4° | 119.9° |
| C03 | C04 | C06 | H06 | 180.0° | 60.1° |
| C03 | C04 | C06 | H08 | 60.0° | 180.0° |
| C03 | C04 | C06 | H07 | 60.0° | 60.0° |
| C03 | C04 | O04 | H04 | 180.0° | 60.0° |
| C06 | C04 | O04 | C05 | 118.3° | 120.0° |
| C06 | C04 | C05 | O06 | 73.7° | 95.0° |
| C06 | C04 | C05 | O05 | 107.2° | 85.0° |
| C06 | C04 | C03 | H03 | 61.4° | 60.0° |
| C06 | C04 | C03 | H02 | 179.6° | 180.0° |
| C04 | C06 | H06 | H08 | 120.0° | 119.9° |
| C04 | C06 | H06 | H07 | 120.0° | 120.1° |
| C04 | C06 | H08 | H07 | 120.0° | 120.1° |
| C06 | C04 | O04 | H04 | 55.3° | 179.9° |
| O04 | C04 | C05 | O06 | 166.5° | 145.0° |
| O04 | C04 | C05 | O05 | 12.5° | 35.0° |
| O04 | C04 | C03 | H03 | 175.6° | 180.0° |
| O04 | C04 | C03 | H02 | 56.7° | 60.0° |
| O04 | C04 | C06 | H06 | 57.8° | 180.0° |
| O04 | C04 | C06 | H08 | 62.2° | 60.1° |
| O04 | C04 | C06 | H07 | 177.9° | 60.0° |
| C04 | C05 | O06 | O05 | 178.9° | 180.0° |
| C05 | C04 | C03 | H03 | 57.5° | 60.0° |
| C05 | C04 | C03 | H02 | 61.4° | 60.0° |
| C05 | C04 | C06 | H06 | 61.3° | 59.9° |
| C05 | C04 | C06 | H08 | 178.7° | 60.0° |
| C05 | C04 | C06 | H07 | 58.8° | 180.0° |
| C05 | C04 | O04 | H04 | 63.0° | 60.0° |
| C04 | C05 | O05 | H2 | 179.1° | 180.0° |
| O06 | C05 | O05 | H2 | 0.0° | 0.1° |
| H06 | C06 | H08 | H07 | 120.0° | 120.0° |
