ROQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C05 | doub | 1.21Å | 1.32Å | |
| O05 | C06 | doub | 1.21Å | 1.32Å | |
| O02 | C05 | sing | 1.35Å | 1.20Å | |
| C05 | C01 | sing | 1.49Å | 1.36Å | |
| C06 | C03 | sing | 1.51Å | 1.49Å | |
| C06 | O04 | sing | 1.34Å | 1.20Å | |
| C03 | C02 | sing | 1.53Å | 1.51Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | O01 | doub | 1.21Å | 1.21Å | |
| C02 | C04 | sing | 1.53Å | 1.52Å | |
| C02 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H05 | sing | 1.09Å | 1.10Å | |
| C04 | H06 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C05 | O02 | 109.7° | 120.0° |
| O03 | C05 | C01 | 129.7° | 120.0° |
| O05 | C06 | C03 | 113.9° | 120.0° |
| O05 | C06 | O04 | 122.5° | 120.0° |
| O02 | C05 | C01 | 120.6° | 120.0° |
| C05 | O02 | H1 | 109.5° | 117.1° |
| C05 | C01 | C02 | 121.9° | 120.0° |
| C05 | C01 | O01 | 118.7° | 120.0° |
| C03 | C06 | O04 | 123.5° | 120.0° |
| C06 | C03 | C02 | 122.6° | 109.5° |
| C06 | C03 | H02 | 106.1° | 109.5° |
| C06 | C03 | H03 | 106.1° | 109.5° |
| C06 | O04 | H2 | 109.5° | 117.0° |
| C03 | C02 | C01 | 118.1° | 109.5° |
| C03 | C02 | C04 | 106.6° | 109.4° |
| C03 | C02 | H01 | 106.3° | 109.5° |
| C02 | C03 | H02 | 106.1° | 109.5° |
| C02 | C03 | H03 | 106.1° | 109.5° |
| C02 | C01 | O01 | 119.5° | 120.0° |
| C01 | C02 | C04 | 112.6° | 109.5° |
| C01 | C02 | H01 | 106.2° | 109.5° |
| C04 | C02 | H01 | 106.2° | 109.4° |
| C02 | C04 | H04 | 109.5° | 109.5° |
| C02 | C04 | H05 | 109.5° | 109.5° |
| C02 | C04 | H06 | 109.5° | 109.5° |
| H02 | C03 | H03 | 109.5° | 109.4° |
| H04 | C04 | H05 | 109.5° | 109.4° |
| H04 | C04 | H06 | 109.4° | 109.5° |
| H05 | C04 | H06 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C05 | O02 | C01 | 180.0° | 180.0° |
| O03 | C05 | C01 | C02 | 3.9° | 0.0° |
| O03 | C05 | C01 | O01 | 176.5° | 179.7° |
| O03 | C05 | O02 | H1 | 0.0° | 0.0° |
| O05 | C06 | C03 | O04 | 178.7° | 180.0° |
| O05 | C06 | C03 | C02 | 79.7° | 0.0° |
| O05 | C06 | C03 | H02 | 42.1° | 120.0° |
| O05 | C06 | C03 | H03 | 158.5° | 120.0° |
| O05 | C06 | O04 | H2 | 0.0° | 0.0° |
| O02 | C05 | C01 | C02 | 176.2° | 180.0° |
| O02 | C05 | C01 | O01 | 3.5° | 0.3° |
| C05 | C01 | C02 | C03 | 115.1° | 149.7° |
| C05 | C01 | C02 | O01 | 179.6° | 179.7° |
| C05 | C01 | C02 | C04 | 119.9° | 90.3° |
| C05 | C01 | C02 | H01 | 4.0° | 29.6° |
| C01 | C05 | O02 | H1 | 180.0° | 179.9° |
| C06 | C03 | C02 | H02 | 121.8° | 120.1° |
| C06 | C03 | C02 | H03 | 121.8° | 120.0° |
| C06 | C03 | C02 | C01 | 162.4° | 175.0° |
| C06 | C03 | C02 | C04 | 69.7° | 65.0° |
| C06 | C03 | C02 | H01 | 43.2° | 54.9° |
| C06 | C03 | H02 | H03 | 114.1° | 120.0° |
| C03 | C06 | O04 | H2 | 178.6° | 180.0° |
| O04 | C06 | C03 | C02 | 101.6° | 180.0° |
| O04 | C06 | C03 | H02 | 136.6° | 59.9° |
| O04 | C06 | C03 | H03 | 20.2° | 60.0° |
| C03 | C02 | C01 | C04 | 125.0° | 120.0° |
| C03 | C02 | C01 | H01 | 119.2° | 120.1° |
| C03 | C02 | C01 | O01 | 64.5° | 30.0° |
| C03 | C02 | C04 | H01 | 113.1° | 120.0° |
| C02 | C03 | H02 | H03 | 114.1° | 120.0° |
| C03 | C02 | C04 | H04 | 180.0° | 60.0° |
| C03 | C02 | C04 | H05 | 60.0° | 180.0° |
| C03 | C02 | C04 | H06 | 60.0° | 60.1° |
| C01 | C02 | C04 | H01 | 115.9° | 119.9° |
| C01 | C02 | C03 | H02 | 40.6° | 65.0° |
| C01 | C02 | C03 | H03 | 75.8° | 55.0° |
| C01 | C02 | C04 | H04 | 48.9° | 179.9° |
| C01 | C02 | C04 | H05 | 71.1° | 59.9° |
| C01 | C02 | C04 | H06 | 168.9° | 60.0° |
| O01 | C01 | C02 | C04 | 60.5° | 90.0° |
| O01 | C01 | C02 | H01 | 176.3° | 150.1° |
| C04 | C02 | C03 | H02 | 168.5° | 55.0° |
| C04 | C02 | C03 | H03 | 52.1° | 175.0° |
| C02 | C04 | H04 | H05 | 120.0° | 120.0° |
| C02 | C04 | H04 | H06 | 120.0° | 120.1° |
| C02 | C04 | H05 | H06 | 120.0° | 120.0° |
| H01 | C02 | C03 | H02 | 78.6° | 175.0° |
| H01 | C02 | C03 | H03 | 165.0° | 65.1° |
| H01 | C02 | C04 | H04 | 66.9° | 60.0° |
| H01 | C02 | C04 | H05 | 173.1° | 60.0° |
| H01 | C02 | C04 | H06 | 53.1° | 179.9° |
| H04 | C04 | H05 | H06 | 120.0° | 120.0° |
