QXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C02 | sing | 1.51Å | 1.55Å | |
| O04 | C03 | sing | 1.43Å | 1.44Å | |
| O04 | C05 | sing | 1.43Å | 1.43Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C03 | C05 | sing | 1.53Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C02 | C03 | 117.4° | 120.0° |
| C12 | C02 | O01 | 122.6° | 120.0° |
| C02 | C12 | H8 | 109.5° | 109.5° |
| C02 | C12 | H9 | 109.4° | 109.5° |
| C02 | C12 | H10 | 109.5° | 109.5° |
| C03 | O04 | C05 | 60.8° | 64.7° |
| O04 | C03 | C02 | 122.9° | 117.8° |
| O04 | C03 | C05 | 59.1° | 57.6° |
| O04 | C03 | H2 | 117.7° | 117.8° |
| O04 | C05 | C03 | 60.1° | 57.7° |
| O04 | C05 | C06 | 117.1° | 117.8° |
| O04 | C05 | H3 | 110.8° | 117.8° |
| C03 | C02 | O01 | 120.0° | 120.0° |
| C02 | C03 | C05 | 109.7° | 117.8° |
| C02 | C03 | H2 | 116.0° | 115.7° |
| C03 | C05 | C06 | 137.6° | 117.7° |
| C05 | C03 | H2 | 117.6° | 117.8° |
| C03 | C05 | H3 | 110.5° | 117.8° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C05 | C06 | C11 | 119.1° | 120.0° |
| C06 | C05 | H3 | 109.2° | 115.7° |
| C07 | C06 | C11 | 120.7° | 120.0° |
| C06 | C07 | C08 | 119.6° | 120.0° |
| C06 | C07 | H4 | 120.2° | 120.0° |
| C06 | C11 | C10 | 119.6° | 120.0° |
| C06 | C11 | H7 | 120.2° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | H4 | 120.2° | 120.0° |
| C07 | C08 | H5 | 120.0° | 120.0° |
| C11 | C10 | C09 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.2° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H5 | 120.0° | 120.0° |
| C08 | C09 | H6 | 119.9° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H6 | 119.9° | 120.0° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C02 | C03 | O04 | 52.9° | 141.0° |
| C12 | C02 | C03 | O01 | 178.3° | 179.9° |
| C12 | C02 | C03 | C05 | 118.2° | 75.0° |
| C12 | C02 | C03 | H2 | 105.7° | 72.0° |
| C02 | C12 | H8 | H9 | 120.0° | 120.0° |
| C02 | C12 | H8 | H10 | 120.0° | 120.1° |
| C02 | C12 | H9 | H10 | 120.0° | 120.0° |
| O04 | C03 | C02 | C05 | 65.3° | 66.0° |
| O04 | C03 | C02 | H2 | 158.6° | 147.0° |
| O04 | C03 | C02 | O01 | 128.7° | 39.0° |
| O04 | C03 | C05 | H2 | 107.4° | 106.9° |
| C03 | O04 | C05 | C06 | 131.5° | 106.8° |
| C03 | O04 | C05 | H3 | 102.3° | 106.9° |
| O04 | C05 | C06 | H3 | 127.0° | 147.0° |
| O04 | C05 | C06 | C07 | 130.9° | 161.1° |
| O04 | C05 | C06 | C11 | 50.1° | 19.0° |
| C02 | C03 | C05 | H2 | 135.3° | 146.3° |
| C02 | C03 | C05 | C06 | 144.1° | 146.3° |
| C02 | C03 | C05 | H3 | 14.4° | 0.1° |
| C03 | C02 | C12 | H8 | 178.3° | 90.0° |
| C03 | C02 | C12 | H9 | 61.7° | 150.0° |
| C03 | C02 | C12 | H10 | 58.3° | 30.0° |
| O01 | C02 | C03 | C05 | 63.4° | 104.9° |
| O01 | C02 | C03 | H2 | 72.6° | 108.1° |
| O01 | C02 | C12 | H8 | 0.0° | 89.9° |
| O01 | C02 | C12 | H9 | 120.0° | 30.0° |
| O01 | C02 | C12 | H10 | 120.0° | 150.0° |
| C03 | C05 | C06 | H3 | 158.6° | 147.0° |
| C03 | C05 | C06 | C07 | 154.7° | 95.0° |
| C03 | C05 | C06 | C11 | 24.3° | 85.0° |
| C05 | C06 | C07 | C11 | 179.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.8° | 179.8° |
| C05 | C06 | C11 | C10 | 179.7° | 180.0° |
| C06 | C05 | C03 | H2 | 8.7° | 0.0° |
| C05 | C06 | C07 | H4 | 0.2° | 0.0° |
| C05 | C06 | C11 | H7 | 0.3° | 0.1° |
| C06 | C07 | C08 | H4 | 180.0° | 179.8° |
| C07 | C06 | C11 | C10 | 1.3° | 0.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.5° |
| C07 | C06 | C05 | H3 | 3.9° | 51.9° |
| C06 | C07 | C08 | H5 | 179.3° | 180.0° |
| C07 | C06 | C11 | H7 | 178.7° | 180.0° |
| C11 | C06 | C07 | C08 | 1.2° | 0.2° |
| C06 | C11 | C10 | H7 | 180.0° | 179.9° |
| C06 | C11 | C10 | C09 | 0.9° | 0.1° |
| C06 | C11 | C10 | H1 | 179.1° | 179.7° |
| C11 | C06 | C05 | H3 | 177.0° | 128.0° |
| C11 | C06 | C07 | H4 | 178.8° | 179.9° |
| C07 | C08 | C09 | H5 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.4° | 0.5° |
| C07 | C08 | C09 | H6 | 179.6° | 179.5° |
| C11 | C10 | C09 | C08 | 0.5° | 0.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H6 | 179.5° | 179.7° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | H1 | 179.5° | 180.0° |
| C09 | C08 | C07 | H4 | 179.3° | 179.7° |
| C10 | C09 | C08 | H5 | 179.6° | 180.0° |
| C09 | C10 | C11 | H7 | 179.1° | 180.0° |
| H1 | C10 | C09 | H6 | 0.5° | 0.1° |
| H1 | C10 | C11 | H7 | 0.9° | 0.3° |
| H2 | C03 | C05 | H3 | 149.7° | 146.2° |
| H4 | C07 | C08 | H5 | 0.7° | 0.2° |
| H5 | C08 | C09 | H6 | 0.4° | 0.1° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
