QVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C20 | doub | 1.21Å | 1.34Å | |
| O04 | C21 | doub | 1.21Å | 1.21Å | |
| C20 | O02 | sing | 1.35Å | 1.20Å | |
| C20 | C01 | sing | 1.49Å | 1.35Å | |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C02 | C04 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.44Å | |
| C21 | C04 | sing | 1.51Å | 1.52Å | |
| C21 | O05 | sing | 1.34Å | 1.33Å | |
| C01 | O01 | doub | 1.21Å | 1.22Å | |
| C03 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C13 | sing | 1.51Å | 1.51Å | |
| C08 | C11 | sing | 1.48Å | 1.40Å | |
| C18 | C13 | sing | 1.53Å | 1.46Å | |
| C13 | C19 | sing | 1.53Å | 1.59Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H08 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C14 | H09 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | 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) |
| O03 | C20 | O02 | 118.9° | 120.0° |
| O03 | C20 | C01 | 119.4° | 120.0° |
| O04 | C21 | C04 | 121.1° | 120.0° |
| O04 | C21 | O05 | 118.6° | 120.0° |
| O02 | C20 | C01 | 121.6° | 120.0° |
| C20 | O02 | H1 | 109.5° | 117.0° |
| C20 | C01 | C02 | 119.6° | 120.0° |
| C20 | C01 | O01 | 120.0° | 120.0° |
| C01 | C02 | C04 | 110.6° | 109.5° |
| C01 | C02 | C03 | 107.9° | 109.5° |
| C02 | C01 | O01 | 120.5° | 120.0° |
| C01 | C02 | H01 | 109.3° | 109.5° |
| C04 | C02 | C03 | 109.4° | 109.5° |
| C02 | C04 | C21 | 112.0° | 109.4° |
| C04 | C02 | H01 | 109.2° | 109.5° |
| C02 | C04 | H04 | 108.8° | 109.4° |
| C02 | C04 | H05 | 108.8° | 109.5° |
| C02 | C03 | C05 | 118.4° | 109.5° |
| C03 | C02 | H01 | 110.4° | 109.5° |
| C02 | C03 | H02 | 107.2° | 109.4° |
| C02 | C03 | H03 | 107.2° | 109.4° |
| C04 | C21 | O05 | 120.2° | 120.0° |
| C21 | C04 | H04 | 108.9° | 109.4° |
| C21 | C04 | H05 | 108.9° | 109.5° |
| C21 | O05 | H2 | 109.5° | 117.0° |
| C03 | C05 | C06 | 121.5° | 120.0° |
| C03 | C05 | C10 | 119.7° | 119.9° |
| C05 | C03 | H02 | 107.2° | 109.5° |
| C05 | C03 | H03 | 107.2° | 109.5° |
| C06 | C05 | C10 | 118.8° | 120.1° |
| C05 | C06 | C07 | 120.4° | 120.3° |
| C05 | C06 | H06 | 119.8° | 119.9° |
| C05 | C10 | C09 | 120.5° | 120.0° |
| C05 | C10 | H08 | 119.8° | 120.0° |
| C06 | C07 | C08 | 120.3° | 120.0° |
| C07 | C06 | H06 | 119.8° | 119.9° |
| C06 | C07 | H07 | 119.8° | 120.0° |
| C10 | C09 | C08 | 121.8° | 120.3° |
| C10 | C09 | C13 | 126.9° | 132.1° |
| C09 | C10 | H08 | 119.7° | 120.0° |
| C07 | C08 | C09 | 118.1° | 119.3° |
| C07 | C08 | C11 | 132.5° | 131.2° |
| C08 | C07 | H07 | 119.8° | 120.0° |
| C08 | C09 | C13 | 111.2° | 107.5° |
| C09 | C08 | C11 | 109.4° | 109.5° |
| C09 | C13 | C18 | 113.1° | 110.5° |
| C09 | C13 | C19 | 113.7° | 109.9° |
| C09 | C13 | C12 | 99.7° | 106.0° |
| C08 | C11 | C12 | 108.9° | 109.4° |
| C08 | C11 | C14 | 132.0° | 131.2° |
| C18 | C13 | C19 | 103.8° | 110.1° |
| C18 | C13 | C12 | 114.5° | 110.1° |
| C13 | C18 | H14 | 109.5° | 109.5° |
| C13 | C18 | H13 | 109.5° | 109.5° |
| C13 | C18 | H15 | 109.5° | 109.5° |
| C19 | C13 | C12 | 112.5° | 110.2° |
| C13 | C19 | H18 | 109.5° | 109.5° |
| C13 | C19 | H16 | 109.5° | 109.5° |
| C13 | C19 | H17 | 109.5° | 109.5° |
| C13 | C12 | C11 | 110.8° | 107.6° |
| C13 | C12 | C17 | 127.1° | 132.2° |
| C12 | C11 | C14 | 119.1° | 119.4° |
| C11 | C12 | C17 | 122.0° | 120.3° |
| C11 | C14 | C15 | 119.2° | 119.9° |
| C11 | C14 | H09 | 120.4° | 120.0° |
| C12 | C17 | C16 | 118.8° | 120.0° |
| C12 | C17 | H12 | 120.6° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.3° |
| C14 | C15 | H10 | 119.8° | 119.8° |
| C15 | C14 | H09 | 120.4° | 120.1° |
| C17 | C16 | C15 | 120.4° | 120.1° |
| C16 | C17 | H12 | 120.6° | 120.0° |
| C17 | C16 | H11 | 119.8° | 119.9° |
| C16 | C15 | H10 | 119.8° | 119.9° |
| C15 | C16 | H11 | 119.8° | 120.0° |
| H02 | C03 | H03 | 109.5° | 109.5° |
| H04 | C04 | H05 | 109.4° | 109.5° |
| H14 | C18 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.4° |
| H13 | C18 | H15 | 109.5° | 109.4° |
| H18 | C19 | H16 | 109.5° | 109.5° |
| H18 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C20 | O02 | C01 | 179.0° | 179.9° |
| O03 | C20 | C01 | C02 | 6.5° | 3.6° |
| O03 | C20 | C01 | O01 | 173.4° | 176.5° |
| O03 | C20 | O02 | H1 | 0.0° | 0.1° |
| O04 | C21 | C04 | C02 | 37.2° | 6.2° |
| O04 | C21 | C04 | O05 | 177.5° | 180.0° |
| O04 | C21 | C04 | H04 | 157.6° | 126.2° |
| O04 | C21 | C04 | H05 | 83.2° | 113.8° |
| O04 | C21 | O05 | H2 | 0.0° | 0.0° |
| O02 | C20 | C01 | C02 | 174.5° | 176.5° |
| O02 | C20 | C01 | O01 | 5.6° | 3.4° |
| C20 | C01 | C02 | O01 | 179.9° | 179.9° |
| C20 | C01 | C02 | C04 | 166.7° | 144.2° |
| C20 | C01 | C02 | C03 | 73.6° | 95.7° |
| C20 | C01 | C02 | H01 | 46.4° | 24.2° |
| C01 | C20 | O02 | H1 | 179.0° | 180.0° |
| C01 | C02 | C04 | C03 | 118.8° | 120.0° |
| C01 | C02 | C04 | H01 | 120.3° | 120.0° |
| C01 | C02 | C03 | H01 | 119.4° | 120.0° |
| C01 | C02 | C04 | C21 | 167.2° | 66.0° |
| C01 | C02 | C03 | C05 | 58.4° | 65.0° |
| C01 | C02 | C03 | H02 | 179.7° | 55.0° |
| C01 | C02 | C03 | H03 | 62.8° | 175.0° |
| C01 | C02 | C04 | H04 | 72.4° | 54.0° |
| C01 | C02 | C04 | H05 | 46.8° | 174.0° |
| C04 | C02 | C03 | H01 | 120.2° | 120.0° |
| C02 | C04 | C21 | H04 | 120.4° | 119.9° |
| C02 | C04 | C21 | H05 | 120.4° | 120.0° |
| C02 | C04 | C21 | O05 | 145.4° | 173.8° |
| C04 | C02 | C01 | O01 | 13.2° | 35.7° |
| C04 | C02 | C03 | C05 | 62.0° | 175.0° |
| C04 | C02 | C03 | H02 | 59.3° | 65.0° |
| C04 | C02 | C03 | H03 | 176.8° | 54.9° |
| C02 | C04 | H04 | H05 | 118.8° | 120.1° |
| C03 | C02 | C04 | C21 | 74.0° | 174.0° |
| C03 | C02 | C01 | O01 | 106.4° | 84.4° |
| C02 | C03 | C05 | H02 | 121.3° | 120.0° |
| C02 | C03 | C05 | H03 | 121.3° | 120.0° |
| C02 | C03 | C05 | C06 | 90.0° | 90.1° |
| C02 | C03 | C05 | C10 | 91.4° | 90.0° |
| C02 | C03 | H02 | H03 | 115.9° | 119.9° |
| C03 | C02 | C04 | H04 | 46.4° | 66.0° |
| C03 | C02 | C04 | H05 | 165.6° | 54.0° |
| C21 | C04 | C02 | H01 | 46.9° | 54.0° |
| C21 | C04 | H04 | H05 | 118.9° | 120.0° |
| C04 | C21 | O05 | H2 | 177.5° | 180.0° |
| O05 | C21 | C04 | H04 | 25.0° | 53.8° |
| O05 | C21 | C04 | H05 | 94.3° | 66.2° |
| O01 | C01 | C02 | H01 | 133.5° | 155.7° |
| C03 | C05 | C06 | C10 | 178.6° | 179.9° |
| C03 | C05 | C06 | C07 | 178.9° | 180.0° |
| C03 | C05 | C10 | C09 | 178.8° | 180.0° |
| C03 | C05 | C10 | H08 | 1.2° | 0.2° |
| C05 | C03 | C02 | H01 | 177.8° | 55.0° |
| C05 | C03 | H02 | H03 | 116.0° | 120.1° |
| C03 | C05 | C06 | H06 | 1.1° | 0.1° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C06 | C05 | C10 | C09 | 0.2° | 0.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C10 | H08 | 179.8° | 179.7° |
| C06 | C05 | C03 | H02 | 148.7° | 29.9° |
| C06 | C05 | C03 | H03 | 31.2° | 150.0° |
| C05 | C06 | C07 | H07 | 179.8° | 179.9° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C10 | C09 | H08 | 180.0° | 179.7° |
| C05 | C10 | C09 | C08 | 0.1° | 0.0° |
| C05 | C10 | C09 | C13 | 179.5° | 179.8° |
| C10 | C05 | C03 | H02 | 29.9° | 150.0° |
| C10 | C05 | C03 | H03 | 147.4° | 29.9° |
| C10 | C05 | C06 | H06 | 179.7° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C06 | C07 | C08 | C11 | 179.9° | 180.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C10 | C09 | C08 | C13 | 179.7° | 179.8° |
| C10 | C09 | C08 | C11 | 179.9° | 180.0° |
| C10 | C09 | C13 | C18 | 57.5° | 60.8° |
| C10 | C09 | C13 | C19 | 60.6° | 60.9° |
| C10 | C09 | C13 | C12 | 179.5° | 179.9° |
| C07 | C08 | C09 | C11 | 179.8° | 179.9° |
| C07 | C08 | C09 | C13 | 179.4° | 179.8° |
| C07 | C08 | C11 | C12 | 180.0° | 179.9° |
| C07 | C08 | C11 | C14 | 0.2° | 0.1° |
| C08 | C07 | C06 | H06 | 179.8° | 179.9° |
| C08 | C09 | C13 | C18 | 122.8° | 119.0° |
| C08 | C09 | C13 | C19 | 119.1° | 119.3° |
| C08 | C09 | C13 | C12 | 0.8° | 0.3° |
| C09 | C08 | C11 | C12 | 0.2° | 0.0° |
| C09 | C08 | C11 | C14 | 180.0° | 180.0° |
| C08 | C09 | C10 | H08 | 179.9° | 179.7° |
| C09 | C08 | C07 | H07 | 179.9° | 180.0° |
| C13 | C09 | C08 | C11 | 0.4° | 0.2° |
| C09 | C13 | C18 | C19 | 123.7° | 121.6° |
| C09 | C13 | C18 | C12 | 113.2° | 116.8° |
| C09 | C13 | C19 | C12 | 112.3° | 116.5° |
| C09 | C13 | C12 | C11 | 0.9° | 0.3° |
| C09 | C13 | C12 | C17 | 179.8° | 180.0° |
| C13 | C09 | C10 | H08 | 0.5° | 0.0° |
| C09 | C13 | C18 | H14 | 180.0° | 179.2° |
| C09 | C13 | C18 | H13 | 60.0° | 59.1° |
| C09 | C13 | C18 | H15 | 60.0° | 60.9° |
| C09 | C13 | C19 | H18 | 180.0° | 177.9° |
| C09 | C13 | C19 | H16 | 60.0° | 62.1° |
| C09 | C13 | C19 | H17 | 60.0° | 57.9° |
| C08 | C11 | C12 | C13 | 0.7° | 0.2° |
| C08 | C11 | C12 | C14 | 179.9° | 179.9° |
| C08 | C11 | C12 | C17 | 179.9° | 180.0° |
| C08 | C11 | C14 | C15 | 179.9° | 179.9° |
| C11 | C08 | C07 | H07 | 0.1° | 0.1° |
| C08 | C11 | C14 | H09 | 0.1° | 0.1° |
| C18 | C13 | C19 | C12 | 124.4° | 121.6° |
| C18 | C13 | C12 | C11 | 121.9° | 119.2° |
| C18 | C13 | C12 | C17 | 58.8° | 60.5° |
| C13 | C18 | H14 | H13 | 120.0° | 120.0° |
| C13 | C18 | H14 | H15 | 120.0° | 120.0° |
| C13 | C18 | H13 | H15 | 120.0° | 120.0° |
| C18 | C13 | C19 | H18 | 56.7° | 60.2° |
| C18 | C13 | C19 | H16 | 63.3° | 59.8° |
| C18 | C13 | C19 | H17 | 176.7° | 179.8° |
| C19 | C13 | C12 | C11 | 119.9° | 119.2° |
| C19 | C13 | C12 | C17 | 59.4° | 61.1° |
| C19 | C13 | C18 | H14 | 56.3° | 59.3° |
| C19 | C13 | C18 | H13 | 176.3° | 179.3° |
| C19 | C13 | C18 | H15 | 63.7° | 60.7° |
| C13 | C19 | H18 | H16 | 120.0° | 120.1° |
| C13 | C19 | H18 | H17 | 120.0° | 120.0° |
| C13 | C19 | H16 | H17 | 120.0° | 120.0° |
| C13 | C12 | C11 | C17 | 179.4° | 179.7° |
| C13 | C12 | C11 | C14 | 179.4° | 179.8° |
| C13 | C12 | C17 | C16 | 179.3° | 179.9° |
| C13 | C12 | C17 | H12 | 0.7° | 0.3° |
| C12 | C13 | C18 | H14 | 66.8° | 62.4° |
| C12 | C13 | C18 | H13 | 53.2° | 57.7° |
| C12 | C13 | C18 | H15 | 173.3° | 177.6° |
| C12 | C13 | C19 | H18 | 67.6° | 61.4° |
| C12 | C13 | C19 | H16 | 172.4° | 178.5° |
| C12 | C13 | C19 | H17 | 52.3° | 58.5° |
| C12 | C11 | C14 | C15 | 0.0° | 0.0° |
| C11 | C12 | C17 | C16 | 0.0° | 0.2° |
| C11 | C12 | C17 | H12 | 180.0° | 180.0° |
| C12 | C11 | C14 | H09 | 180.0° | 180.0° |
| C14 | C11 | C12 | C17 | 0.1° | 0.1° |
| C11 | C14 | C15 | H09 | 180.0° | 180.0° |
| C11 | C14 | C15 | C16 | 0.0° | 0.0° |
| C11 | C14 | C15 | H10 | 180.0° | 179.9° |
| C12 | C17 | C16 | H12 | 180.0° | 179.8° |
| C12 | C17 | C16 | C15 | 0.0° | 0.2° |
| C12 | C17 | C16 | H11 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H10 | 179.9° | 179.9° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H09 | 180.0° | 180.0° |
| H10 | C15 | C14 | H09 | 0.0° | 0.2° |
| H10 | C15 | C16 | H11 | 0.1° | 0.0° |
| H12 | C17 | C16 | H11 | 0.0° | 0.0° |
| H01 | C02 | C03 | H02 | 60.9° | 175.0° |
| H01 | C02 | C03 | H03 | 56.5° | 65.0° |
| H01 | C02 | C04 | H04 | 167.3° | 174.0° |
| H01 | C02 | C04 | H05 | 73.5° | 65.9° |
| H06 | C06 | C07 | H07 | 0.2° | 0.0° |
| H14 | C18 | H13 | H15 | 120.0° | 120.0° |
| H18 | C19 | H16 | H17 | 120.0° | 119.9° |
