QRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | N11 | sing | 1.37Å | 1.33Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.24Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.53Å | |
| N11 | C12 | sing | 1.46Å | 1.48Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| N14 | C15 | sing | 1.40Å | 1.34Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.53Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C21 | N23 | sing | 1.35Å | 1.34Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C31 | sing | 1.51Å | 1.56Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | F32 | sing | 1.40Å | 1.35Å | |
| C31 | F33 | sing | 1.40Å | 1.34Å | |
| C31 | F34 | sing | 1.40Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.4° | 118.2° |
| C2 | C1 | C7 | 121.7° | 120.9° |
| C1 | C2 | C3 | 119.4° | 119.0° |
| C1 | C2 | H2 | 120.3° | 120.5° |
| C6 | C1 | C7 | 119.9° | 120.9° |
| C1 | C6 | C5 | 119.1° | 119.0° |
| C1 | C6 | H6 | 120.4° | 120.5° |
| C1 | C7 | N8 | 124.8° | 126.5° |
| C1 | C7 | N11 | 129.5° | 126.5° |
| C2 | C3 | N4 | 120.8° | 120.9° |
| C3 | C2 | H2 | 120.3° | 120.5° |
| C2 | C3 | H3 | 119.6° | 119.6° |
| C3 | N4 | C5 | 121.0° | 122.1° |
| N4 | C3 | H3 | 119.6° | 119.5° |
| N4 | C5 | C6 | 121.2° | 120.9° |
| N4 | C5 | H5 | 119.4° | 119.6° |
| C6 | C5 | H5 | 119.4° | 119.6° |
| C5 | C6 | H6 | 120.4° | 120.5° |
| N8 | C7 | N11 | 105.8° | 107.0° |
| C7 | N8 | N9 | 110.2° | 109.5° |
| C7 | N11 | C10 | 108.1° | 105.9° |
| C7 | N11 | C12 | 127.3° | 127.1° |
| N8 | N9 | C10 | 109.9° | 110.0° |
| N9 | C10 | N11 | 106.0° | 107.6° |
| N9 | C10 | C13 | 127.0° | 126.3° |
| N11 | C10 | C13 | 127.0° | 126.2° |
| C10 | N11 | C12 | 124.6° | 127.1° |
| C10 | C13 | N14 | 111.0° | 109.4° |
| C10 | C13 | H13 | 109.0° | 109.5° |
| C10 | C13 | H13A | 109.0° | 109.4° |
| N11 | C12 | H12 | 109.5° | 109.5° |
| N11 | C12 | H12A | 109.5° | 109.5° |
| N11 | C12 | H12B | 109.5° | 109.5° |
| C13 | N14 | C15 | 124.1° | 120.0° |
| N14 | C13 | H13 | 109.0° | 109.5° |
| N14 | C13 | H13A | 109.0° | 109.5° |
| C13 | N14 | HN14 | 104.9° | 120.0° |
| N14 | C15 | C16 | 123.1° | 120.0° |
| N14 | C15 | C20 | 118.1° | 120.0° |
| C15 | N14 | HN14 | 104.9° | 120.0° |
| C16 | C15 | C20 | 118.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.3° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C15 | C20 | C19 | 121.4° | 119.8° |
| C15 | C20 | H20 | 119.3° | 120.1° |
| C16 | C17 | C18 | 120.2° | 120.2° |
| C17 | C16 | H16 | 119.9° | 119.8° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.6° | 119.8° |
| C18 | C19 | C21 | 121.6° | 120.1° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C20 | C19 | C21 | 118.7° | 120.1° |
| C19 | C20 | H20 | 119.3° | 120.1° |
| C19 | C21 | O22 | 120.4° | 120.0° |
| C19 | C21 | N23 | 114.5° | 120.1° |
| O22 | C21 | N23 | 125.1° | 120.0° |
| C21 | N23 | C24 | 125.0° | 120.0° |
| C21 | N23 | HN23 | 117.5° | 119.9° |
| N23 | C24 | C25 | 106.5° | 109.5° |
| C24 | N23 | HN23 | 117.5° | 120.0° |
| N23 | C24 | H24 | 110.5° | 109.4° |
| N23 | C24 | H24A | 110.5° | 109.5° |
| C24 | C25 | C26 | 127.6° | 120.0° |
| C24 | C25 | C30 | 114.8° | 119.9° |
| C25 | C24 | H24 | 110.4° | 109.4° |
| C25 | C24 | H24A | 110.5° | 109.5° |
| C26 | C25 | C30 | 117.6° | 120.0° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C25 | C26 | C31 | 123.6° | 120.0° |
| C25 | C30 | C29 | 122.8° | 120.0° |
| C25 | C30 | H30 | 118.6° | 120.0° |
| C27 | C26 | C31 | 117.1° | 120.0° |
| C26 | C27 | C28 | 121.8° | 120.1° |
| C26 | C27 | H27 | 119.1° | 120.0° |
| C26 | C31 | F32 | 110.8° | 109.4° |
| C26 | C31 | F33 | 111.5° | 109.5° |
| C26 | C31 | F34 | 107.7° | 109.5° |
| C27 | C28 | C29 | 119.1° | 120.0° |
| C28 | C27 | H27 | 119.1° | 119.9° |
| C27 | C28 | H28 | 120.4° | 120.0° |
| C28 | C29 | C30 | 119.4° | 120.0° |
| C29 | C28 | H28 | 120.5° | 120.0° |
| C28 | C29 | H29 | 120.3° | 120.0° |
| C30 | C29 | H29 | 120.3° | 120.0° |
| C29 | C30 | H30 | 118.6° | 120.1° |
| F32 | C31 | F33 | 108.5° | 109.5° |
| F32 | C31 | F34 | 108.1° | 109.5° |
| F33 | C31 | F34 | 110.2° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.9° | 109.5° |
| H24 | C24 | H24A | 108.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C7 | N8 | 134.1° | 16.3° |
| C2 | C1 | C7 | N11 | 45.9° | 163.4° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | N4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C7 | N8 | 45.4° | 163.5° |
| C6 | C1 | C7 | N11 | 134.6° | 16.8° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C7 | C1 | C2 | C3 | 179.7° | 179.7° |
| C7 | C1 | C6 | C5 | 179.4° | 179.7° |
| C1 | C7 | N8 | N11 | 180.0° | 179.7° |
| C1 | C7 | N8 | N9 | 179.6° | 180.0° |
| C1 | C7 | N11 | C10 | 179.9° | 179.9° |
| C1 | C7 | N11 | C12 | 0.3° | 0.1° |
| C7 | C1 | C2 | H2 | 0.3° | 0.3° |
| C7 | C1 | C6 | H6 | 0.6° | 0.2° |
| C2 | C3 | N4 | H3 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 0.1° | 0.0° |
| C3 | N4 | C5 | C6 | 0.3° | 0.0° |
| N4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | N4 | C5 | H5 | 179.7° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | N4 | C3 | H3 | 179.9° | 180.0° |
| N4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C7 | N8 | N9 | C10 | 0.5° | 0.0° |
| N8 | C7 | N11 | C10 | 0.1° | 0.4° |
| N8 | C7 | N11 | C12 | 179.7° | 179.7° |
| N11 | C7 | N8 | N9 | 0.3° | 0.2° |
| C7 | N11 | C10 | N9 | 0.2° | 0.4° |
| C7 | N11 | C10 | C12 | 179.8° | 179.9° |
| C7 | N11 | C10 | C13 | 179.7° | 179.8° |
| C7 | N11 | C12 | H12 | 180.0° | 83.9° |
| C7 | N11 | C12 | H12A | 60.0° | 156.0° |
| C7 | N11 | C12 | H12B | 60.0° | 36.1° |
| N8 | N9 | C10 | N11 | 0.4° | 0.3° |
| N8 | N9 | C10 | C13 | 179.5° | 180.0° |
| N9 | C10 | N11 | C13 | 179.9° | 179.8° |
| N9 | C10 | N11 | C12 | 180.0° | 179.7° |
| N9 | C10 | C13 | N14 | 13.6° | 90.0° |
| N9 | C10 | C13 | H13 | 133.6° | 150.0° |
| N9 | C10 | C13 | H13A | 106.4° | 30.0° |
| N11 | C10 | C13 | N14 | 166.2° | 89.7° |
| C10 | N11 | C12 | H12 | 0.2° | 96.0° |
| C10 | N11 | C12 | H12A | 119.8° | 24.0° |
| C10 | N11 | C12 | H12B | 120.2° | 144.0° |
| N11 | C10 | C13 | H13 | 46.2° | 30.3° |
| N11 | C10 | C13 | H13A | 73.7° | 150.3° |
| C13 | C10 | N11 | C12 | 0.1° | 0.1° |
| C10 | C13 | N14 | H13 | 120.0° | 120.0° |
| C10 | C13 | N14 | H13A | 120.0° | 119.9° |
| C10 | C13 | N14 | C15 | 72.2° | 180.0° |
| C10 | C13 | H13 | H13A | 119.3° | 120.0° |
| C10 | C13 | N14 | HN14 | 167.8° | 0.1° |
| N11 | C12 | H12 | H12A | 120.0° | 120.0° |
| N11 | C12 | H12 | H12B | 120.0° | 120.0° |
| N11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C13 | N14 | C15 | HN14 | 120.0° | 179.9° |
| C13 | N14 | C15 | C16 | 7.1° | 0.0° |
| C13 | N14 | C15 | C20 | 172.8° | 179.8° |
| N14 | C13 | H13 | H13A | 119.4° | 120.0° |
| N14 | C15 | C16 | C20 | 179.9° | 179.8° |
| N14 | C15 | C16 | C17 | 180.0° | 180.0° |
| N14 | C15 | C20 | C19 | 179.3° | 179.7° |
| C15 | N14 | C13 | H13 | 47.8° | 60.0° |
| C15 | N14 | C13 | H13A | 167.8° | 60.0° |
| N14 | C15 | C16 | H16 | 0.0° | 0.0° |
| N14 | C15 | C20 | H20 | 0.7° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.5° |
| C16 | C15 | N14 | HN14 | 127.1° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | H20 | 179.2° | 179.7° |
| C20 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C20 | C19 | C18 | 1.2° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | C21 | 180.0° | 179.7° |
| C20 | C15 | N14 | HN14 | 52.8° | 0.3° |
| C20 | C15 | C16 | H16 | 179.9° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.0° | 0.3° |
| C17 | C18 | C19 | C21 | 179.7° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 178.8° | 179.7° |
| C18 | C19 | C21 | O22 | 30.7° | 180.0° |
| C18 | C19 | C21 | N23 | 151.0° | 0.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C19 | C20 | H20 | 178.8° | 179.7° |
| C20 | C19 | C21 | O22 | 148.0° | 0.3° |
| C20 | C19 | C21 | N23 | 30.2° | 179.7° |
| C20 | C19 | C18 | H18 | 179.1° | 179.8° |
| C19 | C21 | O22 | N23 | 178.1° | 180.0° |
| C19 | C21 | N23 | C24 | 175.3° | 180.0° |
| C21 | C19 | C18 | H18 | 0.3° | 0.0° |
| C21 | C19 | C20 | H20 | 0.0° | 0.1° |
| C19 | C21 | N23 | HN23 | 4.7° | 0.0° |
| O22 | C21 | N23 | C24 | 2.9° | 0.0° |
| O22 | C21 | N23 | HN23 | 177.1° | 180.0° |
| C21 | N23 | C24 | HN23 | 180.0° | 179.9° |
| C21 | N23 | C24 | C25 | 85.0° | 180.0° |
| C21 | N23 | C24 | H24 | 155.0° | 60.0° |
| C21 | N23 | C24 | H24A | 34.9° | 60.0° |
| N23 | C24 | C25 | H24 | 120.0° | 119.9° |
| N23 | C24 | C25 | H24A | 120.0° | 120.0° |
| N23 | C24 | C25 | C26 | 95.0° | 80.0° |
| N23 | C24 | C25 | C30 | 84.0° | 100.3° |
| N23 | C24 | H24 | H24A | 121.2° | 120.0° |
| C24 | C25 | C26 | C30 | 179.0° | 179.8° |
| C24 | C25 | C26 | C27 | 179.2° | 180.0° |
| C24 | C25 | C26 | C31 | 0.2° | 0.0° |
| C24 | C25 | C30 | C29 | 179.5° | 179.8° |
| C25 | C24 | N23 | HN23 | 95.0° | 0.1° |
| C25 | C24 | H24 | H24A | 121.2° | 120.1° |
| C24 | C25 | C30 | H30 | 0.5° | 0.1° |
| C25 | C26 | C27 | C31 | 179.5° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C26 | C25 | C30 | C29 | 0.3° | 0.4° |
| C25 | C26 | C31 | F32 | 145.9° | 180.0° |
| C25 | C26 | C31 | F33 | 24.9° | 60.0° |
| C25 | C26 | C31 | F34 | 96.1° | 60.0° |
| C26 | C25 | C24 | H24 | 25.0° | 40.0° |
| C26 | C25 | C24 | H24A | 145.0° | 160.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | H30 | 179.7° | 179.7° |
| C30 | C25 | C26 | C27 | 0.2° | 0.2° |
| C30 | C25 | C26 | C31 | 179.2° | 179.8° |
| C25 | C30 | C29 | C28 | 0.1° | 0.4° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C30 | C25 | C24 | H24 | 156.0° | 139.8° |
| C30 | C25 | C24 | H24A | 36.0° | 19.7° |
| C25 | C30 | C29 | H29 | 179.9° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C27 | C26 | C31 | F32 | 34.6° | 0.0° |
| C27 | C26 | C31 | F33 | 155.6° | 120.0° |
| C27 | C26 | C31 | F34 | 83.3° | 120.1° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C31 | C26 | C27 | C28 | 179.6° | 180.0° |
| C26 | C31 | F32 | F33 | 122.8° | 120.0° |
| C26 | C31 | F32 | F34 | 117.8° | 120.0° |
| C26 | C31 | F33 | F34 | 119.6° | 120.0° |
| C31 | C26 | C27 | H27 | 0.4° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.1° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C29 | C28 | C27 | H27 | 179.7° | 180.0° |
| C28 | C29 | C30 | H30 | 179.9° | 179.8° |
| C30 | C29 | C28 | H28 | 179.8° | 179.8° |
| F32 | C31 | F33 | F34 | 118.1° | 120.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H13 | C13 | N14 | HN14 | 72.2° | 119.9° |
| H13A | C13 | N14 | HN14 | 47.8° | 120.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| HN23 | N23 | C24 | H24 | 25.0° | 120.0° |
| HN23 | N23 | C24 | H24A | 145.0° | 120.0° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| H28 | C28 | C29 | H29 | 0.2° | 0.1° |
| H29 | C29 | C30 | H30 | 0.2° | 0.1° |
