QFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O12 | sing | 1.43Å | 1.39Å | |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| O7 | B3 | sing | 1.42Å | 1.49Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C10 | O6 | sing | 1.43Å | 1.42Å | |
| B3 | O6 | sing | 1.42Å | 1.48Å | |
| B3 | C1 | sing | 1.57Å | 1.59Å | |
| C2 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| O13 | C5 | sing | 1.36Å | 1.40Å | |
| C1 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| O12 | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 105.6° | 109.4° |
| O12 | C11 | H8 | 110.4° | 109.4° |
| O12 | C11 | H9 | 110.4° | 109.5° |
| C11 | O12 | H10 | 109.5° | 114.0° |
| C11 | C10 | O6 | 112.4° | 109.5° |
| C11 | C10 | H3 | 108.7° | 109.5° |
| C11 | C10 | H4 | 108.8° | 109.5° |
| C10 | C11 | H8 | 110.4° | 109.5° |
| C10 | C11 | H9 | 110.4° | 109.5° |
| O7 | B3 | O6 | 110.0° | 120.0° |
| O7 | B3 | C1 | 112.9° | 120.0° |
| B3 | O7 | H7 | 109.5° | 113.9° |
| C14 | O13 | C5 | 123.6° | 117.1° |
| O13 | C14 | H11 | 109.5° | 109.5° |
| O13 | C14 | H12 | 109.4° | 109.5° |
| O13 | C14 | H13 | 109.4° | 109.5° |
| C10 | O6 | B3 | 119.5° | 114.0° |
| O6 | C10 | H3 | 108.7° | 109.5° |
| O6 | C10 | H4 | 108.7° | 109.5° |
| O6 | B3 | C1 | 113.7° | 120.0° |
| B3 | C1 | C2 | 121.7° | 120.1° |
| B3 | C1 | C4 | 118.0° | 120.1° |
| C1 | C2 | C5 | 118.8° | 119.8° |
| C2 | C1 | C4 | 120.3° | 119.8° |
| C1 | C2 | H6 | 120.6° | 120.1° |
| C2 | C5 | O13 | 117.7° | 120.0° |
| C2 | C5 | C9 | 120.7° | 120.0° |
| C5 | C2 | H6 | 120.6° | 120.1° |
| O13 | C5 | C9 | 121.6° | 120.0° |
| C1 | C4 | C8 | 120.0° | 120.0° |
| C1 | C4 | H1 | 120.0° | 120.1° |
| C5 | C9 | C8 | 119.8° | 120.2° |
| C5 | C9 | H5 | 120.1° | 119.9° |
| C4 | C8 | C9 | 120.3° | 120.2° |
| C8 | C4 | H1 | 120.0° | 120.0° |
| C4 | C8 | H2 | 119.8° | 119.9° |
| C9 | C8 | H2 | 119.8° | 119.9° |
| C8 | C9 | H5 | 120.1° | 120.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | H8 | 119.4° | 119.9° |
| O12 | C11 | C10 | H9 | 119.4° | 120.0° |
| O12 | C11 | C10 | O6 | 62.1° | 65.0° |
| O12 | C11 | C10 | H3 | 177.4° | 55.0° |
| O12 | C11 | C10 | H4 | 58.3° | 175.0° |
| O12 | C11 | H8 | H9 | 121.8° | 120.0° |
| C11 | C10 | O6 | H3 | 120.5° | 120.0° |
| C11 | C10 | O6 | H4 | 120.5° | 120.0° |
| C11 | C10 | O6 | B3 | 110.7° | 180.0° |
| C11 | C10 | H3 | H4 | 118.7° | 120.0° |
| C10 | C11 | H8 | H9 | 121.8° | 120.0° |
| C10 | C11 | O12 | H10 | 180.0° | 180.0° |
| O7 | B3 | O6 | C10 | 42.4° | 0.0° |
| O7 | B3 | O6 | C1 | 127.7° | 180.0° |
| O7 | B3 | C1 | C2 | 21.1° | 0.1° |
| O7 | B3 | C1 | C4 | 162.8° | 179.5° |
| C14 | O13 | C5 | C2 | 6.4° | 179.5° |
| C14 | O13 | C5 | C9 | 175.6° | 0.0° |
| O13 | C14 | H11 | H12 | 120.0° | 120.0° |
| O13 | C14 | H11 | H13 | 120.0° | 120.1° |
| O13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C10 | O6 | B3 | C1 | 85.4° | 180.0° |
| O6 | C10 | H3 | H4 | 118.6° | 120.0° |
| O6 | C10 | C11 | H8 | 57.3° | 175.0° |
| O6 | C10 | C11 | H9 | 178.5° | 55.0° |
| O6 | B3 | C1 | C2 | 147.3° | 180.0° |
| O6 | B3 | C1 | C4 | 36.6° | 0.6° |
| B3 | O6 | C10 | H3 | 9.8° | 60.0° |
| B3 | O6 | C10 | H4 | 128.8° | 60.0° |
| O6 | B3 | O7 | H7 | 180.0° | 180.0° |
| B3 | C1 | C2 | C4 | 176.0° | 179.4° |
| B3 | C1 | C2 | C5 | 179.2° | 180.0° |
| B3 | C1 | C4 | C8 | 177.9° | 179.4° |
| B3 | C1 | C4 | H1 | 2.1° | 0.3° |
| B3 | C1 | C2 | H6 | 0.8° | 0.6° |
| C1 | B3 | O7 | H7 | 51.8° | 0.0° |
| C1 | C2 | C5 | H6 | 180.0° | 179.4° |
| C1 | C2 | C5 | O13 | 178.0° | 179.7° |
| C1 | C2 | C5 | C9 | 3.9° | 0.8° |
| C2 | C1 | C4 | C8 | 1.8° | 0.0° |
| C2 | C1 | C4 | H1 | 178.2° | 179.7° |
| C2 | C5 | O13 | C9 | 178.0° | 179.5° |
| C5 | C2 | C1 | C4 | 3.2° | 0.6° |
| C2 | C5 | C9 | C8 | 3.1° | 0.5° |
| C2 | C5 | C9 | H5 | 176.9° | 179.5° |
| O13 | C5 | C9 | C8 | 178.9° | 180.0° |
| O13 | C5 | C9 | H5 | 1.1° | 0.0° |
| O13 | C5 | C2 | H6 | 2.0° | 0.3° |
| C5 | O13 | C14 | H11 | 180.0° | 179.9° |
| C5 | O13 | C14 | H12 | 60.0° | 60.0° |
| C5 | O13 | C14 | H13 | 60.0° | 60.0° |
| C1 | C4 | C8 | H1 | 180.0° | 179.7° |
| C1 | C4 | C8 | C9 | 0.9° | 0.3° |
| C1 | C4 | C8 | H2 | 179.0° | 179.8° |
| C4 | C1 | C2 | H6 | 176.8° | 180.0° |
| C5 | C9 | C8 | C4 | 1.6° | 0.0° |
| C5 | C9 | C8 | H5 | 180.0° | 180.0° |
| C5 | C9 | C8 | H2 | 178.4° | 180.0° |
| C9 | C5 | C2 | H6 | 176.1° | 179.8° |
| C4 | C8 | C9 | H2 | 180.0° | 179.9° |
| C4 | C8 | C9 | H5 | 178.4° | 180.0° |
| C9 | C8 | C4 | H1 | 179.1° | 180.0° |
| H1 | C4 | C8 | H2 | 1.0° | 0.1° |
| H2 | C8 | C9 | H5 | 1.6° | 0.0° |
| H3 | C10 | C11 | H8 | 63.2° | 65.0° |
| H3 | C10 | C11 | H9 | 58.0° | 175.0° |
| H4 | C10 | C11 | H8 | 177.7° | 55.0° |
| H4 | C10 | C11 | H9 | 61.1° | 65.0° |
| H8 | C11 | O12 | H10 | 60.6° | 60.1° |
| H9 | C11 | O12 | H10 | 60.6° | 60.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
