Q1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.53Å | 1.53Å | |
| O05 | C05 | doub | 1.21Å | 1.22Å | |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| O02 | C01 | doub | 1.21Å | 1.32Å | |
| C02 | C01 | sing | 1.49Å | 1.33Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C05 | O04 | sing | 1.34Å | 1.37Å | |
| C01 | O03 | sing | 1.35Å | 1.20Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C04 | C06 | sing | 1.53Å | 1.49Å | |
| C03 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H02 | sing | 1.09Å | 1.10Å | |
| C06 | H04 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H05 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H09 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| O03 | 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) |
| C07 | C04 | C05 | 111.4° | 109.5° |
| C07 | C04 | C03 | 114.6° | 109.4° |
| C07 | C04 | C06 | 102.8° | 109.4° |
| C04 | C07 | H07 | 109.5° | 109.5° |
| C04 | C07 | H09 | 109.4° | 109.5° |
| C04 | C07 | H08 | 109.5° | 109.5° |
| O05 | C05 | C04 | 118.5° | 120.0° |
| O05 | C05 | O04 | 118.4° | 120.0° |
| O01 | C02 | C01 | 112.8° | 120.0° |
| O01 | C02 | C03 | 132.1° | 120.0° |
| O02 | C01 | C02 | 118.6° | 120.0° |
| O02 | C01 | O03 | 119.1° | 120.0° |
| C01 | C02 | C03 | 115.0° | 120.0° |
| C02 | C01 | O03 | 122.2° | 120.0° |
| C02 | C03 | C04 | 118.3° | 109.5° |
| C02 | C03 | H01 | 107.2° | 109.5° |
| C02 | C03 | H02 | 107.2° | 109.5° |
| C04 | C05 | O04 | 122.8° | 120.0° |
| C05 | C04 | C03 | 116.2° | 109.5° |
| C05 | C04 | C06 | 101.6° | 109.5° |
| C05 | O04 | H2 | 109.5° | 117.0° |
| C01 | O03 | H1 | 109.5° | 117.0° |
| C03 | C04 | C06 | 108.4° | 109.4° |
| C04 | C03 | H01 | 107.2° | 109.5° |
| C04 | C03 | H02 | 107.2° | 109.5° |
| C04 | C06 | H04 | 109.5° | 109.5° |
| C04 | C06 | H06 | 109.5° | 109.5° |
| C04 | C06 | H05 | 109.5° | 109.4° |
| H01 | C03 | H02 | 109.4° | 109.4° |
| H04 | C06 | H06 | 109.4° | 109.5° |
| H04 | C06 | H05 | 109.5° | 109.5° |
| H06 | C06 | H05 | 109.5° | 109.4° |
| H07 | C07 | H09 | 109.4° | 109.5° |
| H07 | C07 | H08 | 109.5° | 109.4° |
| H09 | C07 | H08 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | O05 | 19.9° | 120.1° |
| C07 | C04 | C03 | C02 | 9.6° | 60.0° |
| C07 | C04 | C05 | C03 | 133.6° | 120.0° |
| C07 | C04 | C05 | C06 | 108.9° | 120.0° |
| C07 | C04 | C05 | O04 | 154.1° | 60.0° |
| C07 | C04 | C03 | C06 | 114.2° | 119.9° |
| C07 | C04 | C03 | H01 | 111.7° | 60.0° |
| C07 | C04 | C03 | H02 | 130.9° | 180.0° |
| C07 | C04 | C06 | H04 | 180.0° | 60.0° |
| C07 | C04 | C06 | H06 | 60.0° | 60.0° |
| C07 | C04 | C06 | H05 | 60.0° | 180.0° |
| C04 | C07 | H07 | H09 | 120.0° | 120.0° |
| C04 | C07 | H07 | H08 | 120.0° | 120.0° |
| C04 | C07 | H09 | H08 | 120.0° | 120.0° |
| O05 | C05 | C04 | O04 | 174.0° | 179.9° |
| O05 | C05 | C04 | C03 | 113.8° | 0.1° |
| O05 | C05 | C04 | C06 | 128.8° | 120.0° |
| O05 | C05 | O04 | H2 | 0.0° | 0.0° |
| O01 | C02 | C01 | O02 | 10.5° | 179.7° |
| O01 | C02 | C01 | C03 | 177.5° | 179.9° |
| O01 | C02 | C01 | O03 | 166.7° | 0.0° |
| O01 | C02 | C03 | C04 | 21.8° | 0.1° |
| O01 | C02 | C03 | H01 | 143.1° | 120.0° |
| O01 | C02 | C03 | H02 | 99.5° | 120.1° |
| O02 | C01 | C02 | O03 | 177.2° | 179.7° |
| O02 | C01 | C02 | C03 | 172.0° | 0.3° |
| O02 | C01 | O03 | H1 | 0.0° | 0.3° |
| C01 | C02 | C03 | C04 | 161.2° | 180.0° |
| C01 | C02 | C03 | H01 | 40.0° | 60.0° |
| C01 | C02 | C03 | H02 | 77.5° | 60.0° |
| C02 | C01 | O03 | H1 | 177.2° | 180.0° |
| C02 | C03 | C04 | C05 | 141.8° | 180.0° |
| C03 | C02 | C01 | O03 | 10.8° | 180.0° |
| C02 | C03 | C04 | H01 | 121.3° | 120.1° |
| C02 | C03 | C04 | H02 | 121.3° | 120.0° |
| C02 | C03 | C04 | C06 | 104.6° | 59.9° |
| C02 | C03 | H01 | H02 | 116.0° | 120.0° |
| C05 | C04 | C03 | C06 | 113.6° | 120.1° |
| C05 | C04 | C03 | H01 | 20.5° | 59.9° |
| C05 | C04 | C03 | H02 | 96.9° | 60.0° |
| C05 | C04 | C06 | H04 | 64.6° | 180.0° |
| C05 | C04 | C06 | H06 | 175.4° | 60.0° |
| C05 | C04 | C06 | H05 | 55.4° | 60.0° |
| C05 | C04 | C07 | H07 | 180.0° | 60.0° |
| C05 | C04 | C07 | H09 | 60.0° | 60.0° |
| C05 | C04 | C07 | H08 | 60.0° | 180.0° |
| C04 | C05 | O04 | H2 | 174.0° | 179.9° |
| O04 | C05 | C04 | C03 | 72.3° | 180.0° |
| O04 | C05 | C04 | C06 | 45.2° | 60.0° |
| C04 | C03 | H01 | H02 | 116.0° | 120.0° |
| C03 | C04 | C06 | H04 | 58.3° | 59.9° |
| C03 | C04 | C06 | H06 | 61.7° | 180.0° |
| C03 | C04 | C06 | H05 | 178.3° | 60.1° |
| C03 | C04 | C07 | H07 | 45.6° | 60.0° |
| C03 | C04 | C07 | H09 | 74.4° | 180.0° |
| C03 | C04 | C07 | H08 | 165.6° | 60.0° |
| C06 | C04 | C03 | H01 | 134.1° | 180.0° |
| C06 | C04 | C03 | H02 | 16.7° | 60.1° |
| C04 | C06 | H04 | H06 | 120.0° | 120.0° |
| C04 | C06 | H04 | H05 | 120.0° | 120.0° |
| C04 | C06 | H06 | H05 | 120.0° | 119.9° |
| C06 | C04 | C07 | H07 | 71.9° | 179.9° |
| C06 | C04 | C07 | H09 | 168.2° | 60.0° |
| C06 | C04 | C07 | H08 | 48.2° | 60.0° |
| H04 | C06 | H06 | H05 | 120.0° | 120.0° |
| H07 | C07 | H09 | H08 | 120.0° | 119.9° |
