QKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.25Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C13 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C | O2 | sing | 1.35Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.51Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.7° | 120.3° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C9 | C8 | H4 | 119.9° | 120.0° |
| C8 | C9 | H5 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | C12 | 118.6° | 120.1° |
| C10 | C9 | H5 | 119.7° | 119.8° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H3 | 119.7° | 120.0° |
| C7 | C8 | H4 | 119.9° | 119.9° |
| C10 | C11 | O1 | 112.4° | 109.5° |
| C11 | C10 | C12 | 120.5° | 119.9° |
| C10 | C11 | H6 | 108.8° | 109.5° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| O1 | C11 | H6 | 108.7° | 109.5° |
| O1 | C11 | H7 | 108.7° | 109.5° |
| C11 | O1 | H8 | 109.5° | 114.0° |
| C10 | C12 | C6 | 121.7° | 119.9° |
| C10 | C12 | H9 | 119.1° | 120.1° |
| O | C | O2 | 124.6° | 119.9° |
| O | C | C1 | 117.8° | 120.0° |
| C7 | C6 | C12 | 118.2° | 119.8° |
| C7 | C6 | C5 | 121.0° | 120.1° |
| C6 | C7 | H3 | 119.7° | 120.1° |
| C12 | C6 | C5 | 120.7° | 120.1° |
| C6 | C12 | H9 | 119.2° | 120.1° |
| C6 | C5 | C13 | 120.7° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C5 | C13 | C1 | 121.0° | 119.7° |
| C13 | C5 | C4 | 118.3° | 119.9° |
| C5 | C13 | H10 | 119.5° | 120.1° |
| C13 | C1 | C | 120.1° | 120.1° |
| C13 | C1 | C2 | 119.4° | 119.9° |
| C1 | C13 | H10 | 119.5° | 120.2° |
| O2 | C | C1 | 117.6° | 120.0° |
| C | O2 | H11 | 109.5° | 117.0° |
| C | C1 | C2 | 120.5° | 120.1° |
| C5 | C4 | C3 | 120.9° | 120.2° |
| C5 | C4 | H2 | 119.5° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.3° |
| C4 | C3 | H1 | 119.9° | 119.8° |
| C3 | C4 | H2 | 119.6° | 119.9° |
| C3 | C2 | H | 119.9° | 119.9° |
| C2 | C3 | H1 | 119.9° | 119.9° |
| H6 | C11 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H5 | 180.0° | 179.5° |
| C9 | C8 | C7 | H4 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 177.5° | 179.7° |
| C8 | C9 | C10 | C12 | 0.4° | 0.6° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | H3 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 0.3° | 0.6° |
| C9 | C10 | C11 | C12 | 177.9° | 179.7° |
| C9 | C10 | C11 | O1 | 92.7° | 90.3° |
| C9 | C10 | C12 | C6 | 1.4° | 0.3° |
| C9 | C10 | C11 | H6 | 146.9° | 29.8° |
| C9 | C10 | C11 | H7 | 27.8° | 149.7° |
| C9 | C10 | C12 | H9 | 178.5° | 179.8° |
| C10 | C9 | C8 | H4 | 179.7° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C12 | 0.8° | 0.1° |
| C8 | C7 | C6 | C5 | 176.1° | 180.0° |
| C7 | C8 | C9 | H5 | 179.6° | 179.9° |
| C10 | C11 | O1 | H6 | 120.5° | 120.1° |
| C10 | C11 | O1 | H7 | 120.4° | 120.0° |
| C11 | C10 | C12 | C6 | 176.4° | 179.9° |
| C10 | C11 | H6 | H7 | 118.7° | 120.0° |
| C11 | C10 | C12 | H9 | 3.6° | 0.0° |
| C11 | C10 | C9 | H5 | 2.5° | 0.2° |
| C10 | C11 | O1 | H8 | 180.0° | 180.0° |
| O1 | C11 | C10 | C12 | 85.2° | 90.0° |
| O1 | C11 | H6 | H7 | 118.7° | 120.0° |
| C10 | C12 | C6 | C7 | 1.6° | 0.1° |
| C10 | C12 | C6 | H9 | 180.0° | 179.9° |
| C10 | C12 | C6 | C5 | 175.2° | 180.0° |
| C12 | C10 | C11 | H6 | 35.3° | 149.9° |
| C12 | C10 | C11 | H7 | 154.4° | 30.0° |
| C12 | C10 | C9 | H5 | 179.6° | 179.9° |
| O | C | C1 | C13 | 67.4° | 0.1° |
| O | C | O2 | C1 | 179.9° | 179.7° |
| O | C | C1 | C2 | 113.1° | 179.7° |
| O | C | O2 | H11 | 0.0° | 0.3° |
| C7 | C6 | C12 | C5 | 176.9° | 179.9° |
| C7 | C6 | C5 | C13 | 60.0° | 0.1° |
| C7 | C6 | C5 | C4 | 117.8° | 179.9° |
| C7 | C6 | C12 | H9 | 178.3° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C12 | C6 | C5 | C13 | 123.2° | 180.0° |
| C12 | C6 | C5 | C4 | 59.0° | 0.0° |
| C12 | C6 | C7 | H3 | 179.2° | 180.0° |
| C6 | C5 | C13 | C4 | 177.9° | 180.0° |
| C6 | C5 | C13 | C1 | 177.1° | 180.0° |
| C6 | C5 | C4 | C3 | 177.3° | 179.8° |
| C5 | C6 | C12 | H9 | 4.8° | 0.1° |
| C6 | C5 | C13 | H10 | 2.9° | 0.0° |
| C6 | C5 | C4 | H2 | 2.7° | 0.0° |
| C5 | C6 | C7 | H3 | 4.0° | 0.1° |
| C5 | C13 | C1 | H10 | 180.0° | 180.0° |
| C5 | C13 | C1 | C | 179.0° | 180.0° |
| C5 | C13 | C1 | C2 | 0.5° | 0.2° |
| C13 | C5 | C4 | C3 | 0.6° | 0.2° |
| C13 | C5 | C4 | H2 | 179.4° | 180.0° |
| C13 | C1 | C | O2 | 112.5° | 179.7° |
| C13 | C1 | C | C2 | 179.5° | 179.8° |
| C1 | C13 | C5 | C4 | 0.8° | 0.0° |
| C13 | C1 | C2 | C3 | 0.0° | 0.2° |
| C13 | C1 | C2 | H | 180.0° | 179.8° |
| O2 | C | C1 | C2 | 67.0° | 0.0° |
| C | C1 | C2 | C3 | 179.5° | 180.0° |
| C | C1 | C13 | H10 | 1.0° | 0.0° |
| C | C1 | C2 | H | 0.5° | 0.0° |
| C1 | C | O2 | H11 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | C5 | C13 | H10 | 179.2° | 180.0° |
| C5 | C4 | C3 | H1 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H | 180.0° | 179.9° |
| C2 | C1 | C13 | H10 | 179.5° | 179.8° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| H6 | C11 | O1 | H8 | 59.5° | 59.9° |
| H7 | C11 | O1 | H8 | 59.6° | 60.0° |
| H | C2 | C3 | H1 | 0.2° | 0.0° |
| H1 | C3 | C4 | H2 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.1° |
| H4 | C8 | C9 | H5 | 0.4° | 0.2° |
