QFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| O3 | C12 | sing | 1.36Å | 1.40Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C9 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.45Å | |
| C7 | S1 | sing | 1.76Å | 1.79Å | |
| C7 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.74Å | |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.45Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C20 | sing | 1.47Å | 1.48Å | |
| O4 | C20 | doub | 1.22Å | 1.22Å | |
| C20 | O5 | sing | 1.35Å | 1.36Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | HC1 | sing | 1.08Å | 1.08Å | |
| C6 | HC2 | sing | 1.08Å | 1.08Å | |
| C8 | HC3 | sing | 1.08Å | 1.08Å | |
| C10 | HC4 | sing | 1.08Å | 1.08Å | |
| C13 | HC6 | sing | 1.08Å | 1.08Å | |
| C15 | HC7 | sing | 1.08Å | 1.08Å | |
| C17 | HC10 | sing | 1.09Å | 1.10Å | |
| C17 | HC9 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | HC | sing | 1.08Å | 1.08Å | |
| C11 | HC5 | sing | 1.08Å | 1.08Å | |
| C16 | HC8 | sing | 1.08Å | 1.08Å | |
| C18 | HC11 | sing | 1.09Å | 1.10Å | |
| C18 | HC12 | sing | 1.09Å | 1.10Å | |
| C19 | HC15 | sing | 1.09Å | 1.10Å | |
| C19 | HC14 | sing | 1.09Å | 1.10Å | |
| C19 | HC13 | sing | 1.09Å | 1.10Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.5° | 120.9° |
| C11 | C10 | C9 | 120.1° | 119.8° |
| C11 | C10 | HC4 | 120.0° | 120.1° |
| C10 | C11 | HC5 | 119.7° | 119.6° |
| C11 | C12 | O3 | 115.0° | 119.5° |
| C11 | C12 | C13 | 120.0° | 120.9° |
| C12 | C11 | HC5 | 119.8° | 119.5° |
| C10 | C9 | C8 | 120.2° | 121.2° |
| C10 | C9 | C14 | 119.9° | 119.4° |
| C9 | C10 | HC4 | 120.0° | 120.1° |
| C12 | O3 | C17 | 113.1° | 117.0° |
| O3 | C12 | C13 | 125.0° | 119.6° |
| O3 | C17 | C18 | 109.0° | 109.5° |
| O3 | C17 | HC10 | 109.6° | 109.4° |
| O3 | C17 | HC9 | 109.6° | 109.5° |
| C12 | C13 | C14 | 119.6° | 119.6° |
| C12 | C13 | HC6 | 120.2° | 120.2° |
| C17 | C18 | C19 | 110.6° | 109.5° |
| C18 | C17 | HC10 | 109.6° | 109.5° |
| C18 | C17 | HC9 | 109.6° | 109.5° |
| C17 | C18 | HC11 | 109.2° | 109.4° |
| C17 | C18 | HC12 | 109.2° | 109.5° |
| C19 | C18 | HC11 | 109.2° | 109.5° |
| C19 | C18 | HC12 | 109.2° | 109.5° |
| C18 | C19 | HC15 | 109.5° | 109.4° |
| C18 | C19 | HC14 | 109.4° | 109.4° |
| C18 | C19 | HC13 | 109.5° | 109.5° |
| O2 | S1 | O1 | 120.6° | 123.1° |
| O2 | S1 | C7 | 105.8° | 106.4° |
| O2 | S1 | N1 | 108.8° | 106.4° |
| C8 | C9 | C14 | 120.0° | 119.4° |
| C9 | C8 | C7 | 119.0° | 119.6° |
| C9 | C8 | HC3 | 120.5° | 120.1° |
| C9 | C14 | C13 | 119.8° | 119.5° |
| C9 | C14 | C15 | 119.7° | 119.3° |
| C8 | C7 | S1 | 118.7° | 119.5° |
| C8 | C7 | C16 | 121.9° | 121.0° |
| C7 | C8 | HC3 | 120.5° | 120.2° |
| C13 | C14 | C15 | 120.5° | 121.2° |
| C14 | C13 | HC6 | 120.2° | 120.2° |
| C14 | C15 | C16 | 120.5° | 119.7° |
| C14 | C15 | HC7 | 119.8° | 120.1° |
| O1 | S1 | C7 | 106.8° | 106.4° |
| O1 | S1 | N1 | 109.7° | 106.4° |
| S1 | C7 | C16 | 119.3° | 119.5° |
| C7 | S1 | N1 | 103.9° | 107.2° |
| C7 | C16 | C15 | 119.0° | 121.0° |
| C7 | C16 | HC8 | 120.5° | 119.5° |
| S1 | N1 | C5 | 123.3° | 120.0° |
| S1 | N1 | H4 | 105.9° | 120.1° |
| C16 | C15 | HC7 | 119.8° | 120.2° |
| C15 | C16 | HC8 | 120.5° | 119.5° |
| N1 | C5 | C4 | 124.5° | 119.9° |
| N1 | C5 | C6 | 116.2° | 119.9° |
| C5 | N1 | H4 | 105.9° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | C6 | 119.3° | 120.2° |
| C5 | C4 | HC1 | 119.7° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C3 | C4 | HC1 | 119.7° | 119.9° |
| C4 | C3 | HC | 120.2° | 120.1° |
| C5 | C6 | C1 | 120.6° | 120.1° |
| C5 | C6 | HC2 | 119.7° | 120.0° |
| C3 | C2 | C1 | 120.2° | 119.9° |
| C3 | C2 | C20 | 117.3° | 120.1° |
| C2 | C3 | HC | 120.2° | 120.0° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C1 | C6 | HC2 | 119.7° | 120.0° |
| C6 | C1 | H19 | 120.2° | 120.1° |
| C1 | C2 | C20 | 121.9° | 120.1° |
| C2 | C1 | H19 | 120.1° | 120.0° |
| C2 | C20 | O4 | 122.2° | 120.0° |
| C2 | C20 | O5 | 111.9° | 120.0° |
| O4 | C20 | O5 | 125.4° | 120.0° |
| C20 | O5 | H18 | 109.5° | 117.0° |
| HC10 | C17 | HC9 | 109.5° | 109.4° |
| HC11 | C18 | HC12 | 109.5° | 109.5° |
| HC15 | C19 | HC14 | 109.5° | 109.5° |
| HC15 | C19 | HC13 | 109.4° | 109.5° |
| HC14 | C19 | HC13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | HC5 | 180.0° | 180.0° |
| C11 | C10 | C9 | HC4 | 180.0° | 180.0° |
| C10 | C11 | C12 | O3 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | C14 | 0.4° | 0.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C12 | O3 | C13 | 179.8° | 179.9° |
| C11 | C12 | O3 | C17 | 177.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | HC4 | 179.5° | 180.0° |
| C11 | C12 | C13 | HC6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C14 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.1° |
| C10 | C9 | C14 | C15 | 179.9° | 180.0° |
| C10 | C9 | C8 | HC3 | 0.1° | 0.0° |
| C9 | C10 | C11 | HC5 | 179.5° | 180.0° |
| C12 | O3 | C17 | C18 | 178.7° | 180.0° |
| O3 | C12 | C13 | C14 | 179.8° | 179.9° |
| O3 | C12 | C13 | HC6 | 0.3° | 0.0° |
| C12 | O3 | C17 | HC10 | 58.8° | 60.0° |
| C12 | O3 | C17 | HC9 | 61.3° | 59.9° |
| O3 | C12 | C11 | HC5 | 0.1° | 0.0° |
| C17 | O3 | C12 | C13 | 3.0° | 180.0° |
| O3 | C17 | C18 | HC10 | 120.0° | 120.0° |
| O3 | C17 | C18 | HC9 | 119.9° | 120.1° |
| O3 | C17 | C18 | C19 | 64.4° | 180.0° |
| O3 | C17 | HC10 | HC9 | 120.2° | 120.0° |
| O3 | C17 | C18 | HC11 | 55.7° | 60.0° |
| O3 | C17 | C18 | HC12 | 175.4° | 60.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.1° |
| C12 | C13 | C14 | HC6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.9° | 179.9° |
| C13 | C12 | C11 | HC5 | 179.7° | 180.0° |
| C17 | C18 | C19 | HC11 | 120.2° | 120.0° |
| C17 | C18 | C19 | HC12 | 120.2° | 120.0° |
| C18 | C17 | HC10 | HC9 | 120.2° | 120.0° |
| C17 | C18 | HC11 | HC12 | 119.5° | 120.0° |
| C17 | C18 | C19 | HC15 | 180.0° | 60.0° |
| C17 | C18 | C19 | HC14 | 60.0° | 60.0° |
| C17 | C18 | C19 | HC13 | 60.0° | 180.0° |
| C19 | C18 | C17 | HC10 | 175.6° | 60.0° |
| C19 | C18 | C17 | HC9 | 55.5° | 59.9° |
| C19 | C18 | HC11 | HC12 | 119.5° | 120.0° |
| C18 | C19 | HC15 | HC14 | 120.0° | 119.9° |
| C18 | C19 | HC15 | HC13 | 120.0° | 120.0° |
| C18 | C19 | HC14 | HC13 | 120.0° | 120.0° |
| O2 | S1 | C7 | C8 | 110.9° | 29.0° |
| O2 | S1 | O1 | C7 | 120.6° | 122.9° |
| O2 | S1 | O1 | N1 | 127.5° | 123.0° |
| O2 | S1 | C7 | N1 | 114.5° | 113.6° |
| O2 | S1 | C7 | C16 | 65.4° | 151.3° |
| O2 | S1 | N1 | C5 | 172.4° | 175.2° |
| O2 | S1 | N1 | H4 | 50.5° | 5.2° |
| C9 | C8 | C7 | HC3 | 180.0° | 180.0° |
| C8 | C9 | C14 | C13 | 180.0° | 180.0° |
| C8 | C9 | C14 | C15 | 0.1° | 0.1° |
| C9 | C8 | C7 | S1 | 176.7° | 180.0° |
| C9 | C8 | C7 | C16 | 0.5° | 0.2° |
| C8 | C9 | C10 | HC4 | 0.3° | 0.0° |
| C14 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C14 | C13 | C15 | 180.0° | 179.9° |
| C9 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C9 | C8 | HC3 | 179.8° | 180.0° |
| C14 | C9 | C10 | HC4 | 179.6° | 179.9° |
| C9 | C14 | C13 | HC6 | 179.9° | 180.0° |
| C9 | C14 | C15 | HC7 | 180.0° | 179.6° |
| C8 | C7 | S1 | O1 | 18.7° | 161.9° |
| C8 | C7 | S1 | C16 | 176.3° | 179.8° |
| C8 | C7 | S1 | N1 | 134.6° | 84.6° |
| C8 | C7 | C16 | C15 | 0.4° | 0.5° |
| C8 | C7 | C16 | HC8 | 179.6° | 179.7° |
| C13 | C14 | C15 | C16 | 180.0° | 179.7° |
| C13 | C14 | C15 | HC7 | 0.0° | 0.3° |
| C14 | C15 | C16 | C7 | 0.2° | 0.5° |
| C14 | C15 | C16 | HC7 | 180.0° | 179.4° |
| C15 | C14 | C13 | HC6 | 0.1° | 0.1° |
| C14 | C15 | C16 | HC8 | 179.9° | 179.7° |
| O1 | S1 | C7 | N1 | 115.9° | 113.5° |
| O1 | S1 | C7 | C16 | 165.0° | 18.4° |
| O1 | S1 | N1 | C5 | 53.8° | 51.9° |
| O1 | S1 | N1 | H4 | 175.7° | 127.8° |
| S1 | C7 | C16 | C15 | 176.6° | 179.7° |
| C7 | S1 | N1 | C5 | 60.0° | 61.6° |
| C7 | S1 | N1 | H4 | 61.9° | 118.7° |
| S1 | C7 | C8 | HC3 | 3.3° | 0.0° |
| S1 | C7 | C16 | HC8 | 3.4° | 0.1° |
| C16 | C7 | S1 | N1 | 49.1° | 95.2° |
| C7 | C16 | C15 | HC8 | 180.0° | 179.8° |
| C16 | C7 | C8 | HC3 | 179.6° | 179.7° |
| C7 | C16 | C15 | HC7 | 179.8° | 179.9° |
| S1 | N1 | C5 | H4 | 121.9° | 179.7° |
| S1 | N1 | C5 | C4 | 4.1° | 133.7° |
| S1 | N1 | C5 | C6 | 177.1° | 46.2° |
| N1 | C5 | C4 | C6 | 178.7° | 180.0° |
| N1 | C5 | C4 | C3 | 177.8° | 180.0° |
| N1 | C5 | C6 | C1 | 178.1° | 180.0° |
| N1 | C5 | C4 | HC1 | 2.2° | 0.2° |
| N1 | C5 | C6 | HC2 | 1.9° | 0.1° |
| C5 | C4 | C3 | HC1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C4 | C5 | C6 | C1 | 3.1° | 0.0° |
| C4 | C5 | N1 | H4 | 126.0° | 46.6° |
| C4 | C5 | C6 | HC2 | 176.9° | 180.0° |
| C5 | C4 | C3 | HC | 177.9° | 180.0° |
| C3 | C4 | C5 | C6 | 3.5° | 0.0° |
| C4 | C3 | C2 | HC | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | C20 | 172.0° | 180.0° |
| C5 | C6 | C1 | HC2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C6 | C5 | N1 | H4 | 55.2° | 133.5° |
| C6 | C5 | C4 | HC1 | 176.6° | 179.7° |
| C5 | C6 | C1 | H19 | 178.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | C20 | 171.3° | 179.9° |
| C3 | C2 | C20 | O4 | 18.9° | 180.0° |
| C3 | C2 | C20 | O5 | 153.6° | 0.0° |
| C2 | C3 | C4 | HC1 | 177.9° | 179.8° |
| C3 | C2 | C1 | H19 | 179.9° | 180.0° |
| C6 | C1 | C2 | H19 | 180.0° | 179.9° |
| C6 | C1 | C2 | C20 | 171.2° | 180.0° |
| C1 | C2 | C20 | O4 | 152.7° | 0.0° |
| C1 | C2 | C20 | O5 | 34.8° | 180.0° |
| C2 | C1 | C6 | HC2 | 178.7° | 179.9° |
| C1 | C2 | C3 | HC | 179.7° | 180.0° |
| C2 | C20 | O4 | O5 | 171.5° | 180.0° |
| C20 | C2 | C1 | H19 | 8.8° | 0.1° |
| C20 | C2 | C3 | HC | 8.0° | 0.1° |
| C2 | C20 | O5 | H18 | 172.2° | 179.9° |
| O4 | C20 | O5 | H18 | 0.0° | 0.1° |
| HC1 | C4 | C3 | HC | 2.1° | 0.3° |
| HC2 | C6 | C1 | H19 | 1.3° | 0.0° |
| HC4 | C10 | C11 | HC5 | 0.5° | 0.0° |
| HC7 | C15 | C16 | HC8 | 0.2° | 0.3° |
| HC10 | C17 | C18 | HC11 | 64.2° | 180.0° |
| HC10 | C17 | C18 | HC12 | 55.5° | 60.0° |
| HC9 | C17 | C18 | HC11 | 175.7° | 60.1° |
| HC9 | C17 | C18 | HC12 | 64.7° | 180.0° |
| HC11 | C18 | C19 | HC15 | 59.8° | 180.0° |
| HC11 | C18 | C19 | HC14 | 179.9° | 60.0° |
| HC11 | C18 | C19 | HC13 | 60.2° | 60.0° |
| HC12 | C18 | C19 | HC15 | 59.9° | 60.0° |
| HC12 | C18 | C19 | HC14 | 60.2° | 180.0° |
| HC12 | C18 | C19 | HC13 | 179.8° | 60.0° |
| HC15 | C19 | HC14 | HC13 | 120.0° | 120.1° |
