QVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | sing | 1.53Å | 1.57Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| O01 | C01 | doub | 1.21Å | 1.35Å | |
| C05 | C01 | sing | 1.51Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C01 | O02 | sing | 1.34Å | 1.22Å | |
| O05 | C07 | doub | 1.21Å | 1.22Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C07 | C02 | sing | 1.49Å | 1.36Å | |
| O04 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | O03 | sing | 1.35Å | 1.35Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H06 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C05 | H08 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H09 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 107.7° | 109.5° |
| C04 | C03 | H04 | 109.5° | 109.5° |
| C04 | C03 | H05 | 109.5° | 109.5° |
| C04 | C03 | H03 | 109.5° | 109.5° |
| C03 | C04 | H06 | 109.9° | 109.5° |
| C03 | C04 | H07 | 109.9° | 109.5° |
| C04 | C05 | C01 | 114.6° | 109.5° |
| C04 | C05 | C06 | 104.5° | 109.4° |
| C05 | C04 | H06 | 109.9° | 109.5° |
| C05 | C04 | H07 | 109.9° | 109.4° |
| C04 | C05 | H08 | 109.3° | 109.4° |
| O01 | C01 | C05 | 113.2° | 120.0° |
| O01 | C01 | O02 | 121.4° | 120.0° |
| C01 | C05 | C06 | 108.8° | 109.5° |
| C05 | C01 | O02 | 125.3° | 120.0° |
| C01 | C05 | H08 | 110.2° | 109.4° |
| C05 | C06 | C07 | 116.3° | 109.5° |
| C06 | C05 | H08 | 109.3° | 109.5° |
| C05 | C06 | H10 | 107.7° | 109.5° |
| C05 | C06 | H09 | 107.7° | 109.5° |
| C01 | O02 | H1 | 109.5° | 117.0° |
| O05 | C07 | C06 | 122.3° | 120.0° |
| O05 | C07 | C02 | 121.4° | 120.0° |
| C06 | C07 | C02 | 116.3° | 120.0° |
| C07 | C06 | H10 | 107.8° | 109.5° |
| C07 | C06 | H09 | 107.8° | 109.4° |
| C07 | C02 | O04 | 122.6° | 120.0° |
| C07 | C02 | O03 | 129.5° | 120.0° |
| O04 | C02 | O03 | 107.9° | 120.0° |
| C02 | O03 | H2 | 109.5° | 117.1° |
| H04 | C03 | H05 | 109.5° | 109.5° |
| H04 | C03 | H03 | 109.5° | 109.5° |
| H05 | C03 | H03 | 109.4° | 109.4° |
| H06 | C04 | H07 | 109.4° | 109.4° |
| H10 | C06 | H09 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H06 | 119.7° | 120.1° |
| C03 | C04 | C05 | H07 | 119.7° | 120.0° |
| C03 | C04 | C05 | C01 | 174.3° | 174.2° |
| C03 | C04 | C05 | C06 | 66.7° | 65.8° |
| C04 | C03 | H04 | H05 | 120.0° | 120.0° |
| C04 | C03 | H04 | H03 | 120.0° | 120.0° |
| C04 | C03 | H05 | H03 | 120.0° | 120.0° |
| C03 | C04 | H06 | H07 | 120.8° | 120.0° |
| C03 | C04 | C05 | H08 | 50.1° | 54.2° |
| C04 | C05 | C01 | O01 | 79.4° | 119.7° |
| C04 | C05 | C01 | C06 | 116.5° | 120.0° |
| C04 | C05 | C01 | H08 | 123.7° | 119.9° |
| C04 | C05 | C06 | H08 | 116.9° | 119.9° |
| C04 | C05 | C01 | O02 | 99.7° | 59.9° |
| C04 | C05 | C06 | C07 | 89.9° | 173.0° |
| C05 | C04 | C03 | H04 | 180.0° | 65.3° |
| C05 | C04 | C03 | H05 | 60.0° | 54.8° |
| C05 | C04 | C03 | H03 | 60.0° | 174.8° |
| C05 | C04 | H06 | H07 | 120.8° | 120.0° |
| C04 | C05 | C06 | H10 | 31.1° | 53.0° |
| C04 | C05 | C06 | H09 | 149.1° | 67.0° |
| O01 | C01 | C05 | O02 | 179.0° | 179.6° |
| O01 | C01 | C05 | C06 | 164.1° | 0.3° |
| O01 | C01 | C05 | H08 | 44.4° | 120.4° |
| O01 | C01 | O02 | H1 | 0.0° | 0.4° |
| C01 | C05 | C06 | H08 | 120.3° | 120.0° |
| C01 | C05 | C06 | C07 | 147.3° | 67.0° |
| C01 | C05 | C04 | H06 | 65.9° | 65.8° |
| C01 | C05 | C04 | H07 | 54.6° | 54.2° |
| C01 | C05 | C06 | H10 | 91.7° | 173.0° |
| C01 | C05 | C06 | H09 | 26.3° | 53.0° |
| C05 | C01 | O02 | H1 | 178.9° | 180.0° |
| C06 | C05 | C01 | O02 | 16.9° | 179.9° |
| C05 | C06 | C07 | O05 | 34.6° | 4.2° |
| C05 | C06 | C07 | H10 | 121.0° | 120.0° |
| C05 | C06 | C07 | H09 | 121.0° | 120.0° |
| C05 | C06 | C07 | C02 | 144.2° | 175.8° |
| C06 | C05 | C04 | H06 | 53.0° | 54.3° |
| C06 | C05 | C04 | H07 | 173.5° | 174.2° |
| C05 | C06 | H10 | H09 | 116.9° | 120.0° |
| O02 | C01 | C05 | H08 | 136.6° | 60.0° |
| O05 | C07 | C06 | C02 | 178.8° | 180.0° |
| O05 | C07 | C02 | O04 | 9.0° | 180.0° |
| O05 | C07 | C02 | O03 | 171.3° | 0.0° |
| O05 | C07 | C06 | H10 | 155.6° | 124.3° |
| O05 | C07 | C06 | H09 | 86.4° | 115.8° |
| C06 | C07 | C02 | O04 | 169.8° | 0.0° |
| C06 | C07 | C02 | O03 | 9.9° | 180.0° |
| C07 | C06 | C05 | H08 | 27.0° | 53.1° |
| C07 | C06 | H10 | H09 | 116.9° | 119.9° |
| C07 | C02 | O04 | O03 | 179.8° | 180.0° |
| C02 | C07 | C06 | H10 | 23.2° | 55.7° |
| C02 | C07 | C06 | H09 | 94.8° | 64.2° |
| C07 | C02 | O03 | H2 | 179.8° | 180.0° |
| O04 | C02 | O03 | H2 | 0.0° | 0.0° |
| H04 | C03 | H05 | H03 | 120.0° | 120.0° |
| H04 | C03 | C04 | H06 | 60.3° | 54.8° |
| H04 | C03 | C04 | H07 | 60.2° | 174.8° |
| H05 | C03 | C04 | H06 | 59.8° | 174.8° |
| H05 | C03 | C04 | H07 | 179.7° | 65.2° |
| H03 | C03 | C04 | H06 | 179.7° | 65.2° |
| H03 | C03 | C04 | H07 | 59.8° | 54.8° |
| H06 | C04 | C05 | H08 | 169.9° | 174.3° |
| H07 | C04 | C05 | H08 | 69.6° | 65.8° |
| H08 | C05 | C06 | H10 | 148.0° | 67.0° |
| H08 | C05 | C06 | H09 | 94.0° | 173.0° |
