QKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| O2 | C6 | doub | 1.21Å | 1.21Å | |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.35Å | |
| N1 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C5 | sing | 1.45Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C12 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.75Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.3° | 119.3° |
| C9 | C8 | C7 | 119.4° | 118.3° |
| C9 | C8 | H3 | 120.3° | 120.8° |
| C8 | C9 | H8 | 120.3° | 120.3° |
| C9 | C10 | N1 | 122.6° | 121.1° |
| C9 | C10 | H4 | 118.7° | 119.5° |
| C10 | C9 | H8 | 120.4° | 120.4° |
| C8 | C7 | C6 | 119.3° | 120.5° |
| C8 | C7 | C11 | 117.4° | 118.9° |
| C7 | C8 | H3 | 120.3° | 120.9° |
| C10 | N1 | C11 | 117.0° | 121.9° |
| N1 | C10 | H4 | 118.7° | 119.4° |
| O2 | C6 | C7 | 122.1° | 120.1° |
| O2 | C6 | O1 | 124.7° | 120.0° |
| C6 | C7 | C11 | 123.1° | 120.6° |
| C7 | C6 | O1 | 113.1° | 120.0° |
| C7 | C11 | N1 | 124.1° | 120.6° |
| C7 | C11 | H9 | 117.9° | 119.7° |
| C6 | O1 | C5 | 120.9° | 117.0° |
| N1 | C11 | H9 | 117.9° | 119.7° |
| O1 | C5 | C4 | 108.4° | 109.5° |
| O1 | C5 | H1 | 109.7° | 109.4° |
| O1 | C5 | H2 | 109.7° | 109.4° |
| C5 | C4 | C12 | 120.3° | 120.0° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C4 | C5 | H1 | 109.7° | 109.5° |
| C4 | C5 | H2 | 109.7° | 109.5° |
| C4 | C12 | C13 | 121.5° | 120.0° |
| C12 | C4 | C3 | 118.4° | 120.0° |
| C4 | C12 | H10 | 119.2° | 120.0° |
| C12 | C13 | C1 | 119.5° | 120.0° |
| C12 | C13 | H5 | 120.3° | 120.0° |
| C13 | C12 | H10 | 119.3° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C4 | C3 | H7 | 119.5° | 120.0° |
| C13 | C1 | C2 | 121.3° | 120.0° |
| C13 | C1 | CL1 | 118.6° | 120.0° |
| C1 | C13 | H5 | 120.3° | 120.0° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C3 | C2 | H6 | 120.8° | 120.0° |
| C2 | C3 | H7 | 119.5° | 120.0° |
| C2 | C1 | CL1 | 120.1° | 120.0° |
| C1 | C2 | H6 | 120.9° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | N1 | 2.8° | 0.0° |
| C9 | C8 | C7 | C6 | 177.3° | 180.0° |
| C9 | C8 | C7 | C11 | 2.3° | 0.1° |
| C8 | C9 | C10 | H4 | 177.3° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C10 | N1 | H4 | 180.0° | 180.0° |
| C9 | C10 | N1 | C11 | 2.4° | 0.0° |
| C10 | C9 | C8 | H3 | 179.7° | 180.0° |
| C8 | C7 | C6 | O2 | 2.6° | 0.0° |
| C8 | C7 | C6 | C11 | 174.6° | 180.0° |
| C8 | C7 | C6 | O1 | 173.3° | 180.0° |
| C8 | C7 | C11 | N1 | 2.8° | 0.1° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C7 | C11 | H9 | 177.2° | 180.0° |
| C10 | N1 | C11 | C7 | 0.5° | 0.0° |
| N1 | C10 | C9 | H8 | 177.3° | 180.0° |
| C10 | N1 | C11 | H9 | 179.5° | 180.0° |
| O2 | C6 | C7 | O1 | 175.9° | 180.0° |
| O2 | C6 | C7 | C11 | 177.2° | 180.0° |
| O2 | C6 | O1 | C5 | 6.7° | 0.0° |
| C6 | C7 | C11 | N1 | 177.5° | 180.0° |
| C7 | C6 | O1 | C5 | 177.5° | 180.0° |
| C6 | C7 | C8 | H3 | 2.7° | 0.0° |
| C6 | C7 | C11 | H9 | 2.4° | 0.0° |
| C11 | C7 | C6 | O1 | 1.4° | 0.0° |
| C7 | C11 | N1 | H9 | 180.0° | 180.0° |
| C11 | C7 | C8 | H3 | 177.7° | 180.0° |
| C6 | O1 | C5 | C4 | 104.3° | 180.0° |
| C6 | O1 | C5 | H1 | 15.5° | 60.0° |
| C6 | O1 | C5 | H2 | 135.9° | 60.0° |
| C11 | N1 | C10 | H4 | 177.7° | 180.0° |
| O1 | C5 | C4 | H1 | 119.8° | 119.9° |
| O1 | C5 | C4 | H2 | 119.8° | 120.0° |
| O1 | C5 | C4 | C12 | 104.7° | 90.3° |
| O1 | C5 | C4 | C3 | 71.1° | 90.0° |
| O1 | C5 | H1 | H2 | 120.5° | 120.0° |
| C5 | C4 | C12 | C3 | 175.9° | 179.8° |
| C5 | C4 | C12 | C13 | 176.1° | 179.7° |
| C5 | C4 | C3 | C2 | 178.6° | 179.9° |
| C4 | C5 | H1 | H2 | 120.5° | 120.1° |
| C5 | C4 | C3 | H7 | 1.4° | 0.0° |
| C5 | C4 | C12 | H10 | 3.9° | 0.2° |
| C4 | C12 | C13 | H10 | 180.0° | 179.9° |
| C4 | C12 | C13 | C1 | 1.1° | 0.0° |
| C12 | C4 | C3 | C2 | 2.7° | 0.2° |
| C12 | C4 | C5 | H1 | 15.2° | 29.7° |
| C12 | C4 | C5 | H2 | 135.5° | 149.8° |
| C4 | C12 | C13 | H5 | 178.8° | 179.7° |
| C12 | C4 | C3 | H7 | 177.3° | 179.8° |
| C13 | C12 | C4 | C3 | 0.2° | 0.1° |
| C12 | C13 | C1 | H5 | 180.0° | 179.7° |
| C12 | C13 | C1 | C2 | 0.0° | 0.3° |
| C12 | C13 | C1 | CL1 | 179.0° | 179.8° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 3.8° | 0.5° |
| C3 | C4 | C5 | H1 | 169.1° | 150.1° |
| C3 | C4 | C5 | H2 | 48.7° | 30.0° |
| C4 | C3 | C2 | H6 | 176.3° | 180.0° |
| C3 | C4 | C12 | H10 | 179.8° | 180.0° |
| C13 | C1 | C2 | C3 | 2.3° | 0.5° |
| C13 | C1 | C2 | CL1 | 178.9° | 179.9° |
| C13 | C1 | C2 | H6 | 177.7° | 180.0° |
| C1 | C13 | C12 | H10 | 178.9° | 179.9° |
| C3 | C2 | C1 | H6 | 180.0° | 179.5° |
| C3 | C2 | C1 | CL1 | 176.6° | 179.5° |
| C2 | C1 | C13 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H7 | 176.2° | 179.5° |
| CL1 | C1 | C13 | H5 | 1.0° | 0.1° |
| CL1 | C1 | C2 | H6 | 3.4° | 0.0° |
| H3 | C8 | C9 | H8 | 0.2° | 0.0° |
| H4 | C10 | C9 | H8 | 2.7° | 0.0° |
| H5 | C13 | C12 | H10 | 1.2° | 0.2° |
| H6 | C2 | C3 | H7 | 3.8° | 0.0° |
