FQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C23 | sing | 1.43Å | 1.41Å | |
| N25 | C21 | sing | 1.47Å | 1.39Å | |
| CL7 | C1 | sing | 1.74Å | 1.74Å | |
| C23 | C21 | sing | 1.53Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| BR8 | C2 | sing | 1.89Å | 1.89Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| O22 | C20 | doub | 1.21Å | 1.19Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | O19 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| O19 | C18 | sing | 1.45Å | 1.45Å | |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C12 | sing | 1.47Å | 1.47Å | |
| C4 | N9 | sing | 1.36Å | 1.39Å | |
| O13 | C12 | doub | 1.22Å | 1.22Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C12 | N11 | sing | 1.35Å | 1.39Å | |
| N9 | C10 | doub | 1.30Å | 1.28Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| N11 | C10 | sing | 1.36Å | 1.37Å | |
| N11 | C14 | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| N25 | H19 | sing | 1.01Å | 1.00Å | |
| N25 | H20 | sing | 1.01Å | 1.00Å | |
| O26 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C23 | C21 | 111.7° | 109.5° |
| O26 | C23 | C24 | 119.5° | 109.5° |
| O26 | C23 | H15 | 102.0° | 109.5° |
| C23 | O26 | H22 | 109.5° | 114.0° |
| N25 | C21 | C23 | 119.5° | 109.4° |
| N25 | C21 | C20 | 112.3° | 109.5° |
| N25 | C21 | H14 | 103.4° | 109.5° |
| C21 | N25 | H19 | 109.5° | 111.0° |
| C21 | N25 | H20 | 109.5° | 111.0° |
| CL7 | C1 | C2 | 122.2° | 119.8° |
| CL7 | C1 | C6 | 117.9° | 119.7° |
| C21 | C23 | C24 | 117.0° | 109.5° |
| C23 | C21 | C20 | 114.0° | 109.5° |
| C23 | C21 | H14 | 102.5° | 109.5° |
| C21 | C23 | H15 | 101.4° | 109.4° |
| C24 | C23 | H15 | 101.3° | 109.5° |
| C23 | C24 | H16 | 109.5° | 109.5° |
| C23 | C24 | H17 | 109.4° | 109.4° |
| C23 | C24 | H18 | 109.4° | 109.5° |
| BR8 | C2 | C1 | 121.7° | 119.6° |
| BR8 | C2 | C3 | 117.0° | 119.6° |
| C21 | C20 | O22 | 123.9° | 120.0° |
| C21 | C20 | O19 | 111.6° | 120.0° |
| C20 | C21 | H14 | 102.1° | 109.5° |
| O22 | C20 | O19 | 124.5° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.5° |
| C1 | C2 | C3 | 121.3° | 120.8° |
| C1 | C6 | C5 | 119.5° | 119.5° |
| C1 | C6 | H1 | 120.3° | 120.2° |
| C20 | O19 | C18 | 116.6° | 117.0° |
| C2 | C3 | C4 | 119.2° | 119.7° |
| C2 | C3 | H7 | 120.4° | 120.2° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C6 | C5 | C12 | 120.4° | 121.9° |
| C5 | C6 | H1 | 120.2° | 120.3° |
| C3 | C4 | C5 | 119.9° | 119.4° |
| C3 | C4 | N9 | 117.9° | 121.6° |
| C4 | C3 | H7 | 120.4° | 120.2° |
| O19 | C18 | C17 | 108.7° | 109.5° |
| O19 | C18 | H12 | 109.7° | 109.4° |
| O19 | C18 | H13 | 109.6° | 109.5° |
| C4 | C5 | C12 | 119.3° | 118.0° |
| C5 | C4 | N9 | 122.2° | 119.0° |
| C5 | C12 | O13 | 124.5° | 121.3° |
| C5 | C12 | N11 | 113.9° | 117.4° |
| C4 | N9 | C10 | 116.5° | 121.6° |
| O13 | C12 | N11 | 121.5° | 121.3° |
| C18 | C17 | C16 | 114.1° | 109.5° |
| C18 | C17 | H10 | 108.3° | 109.5° |
| C18 | C17 | H11 | 108.3° | 109.5° |
| C17 | C18 | H12 | 109.6° | 109.5° |
| C17 | C18 | H13 | 109.7° | 109.5° |
| C12 | N11 | C10 | 121.6° | 120.6° |
| C12 | N11 | C14 | 119.3° | 119.7° |
| N9 | C10 | N11 | 126.2° | 123.4° |
| N9 | C10 | H2 | 116.9° | 118.3° |
| C16 | C15 | C14 | 112.2° | 109.4° |
| C15 | C16 | C17 | 114.5° | 109.5° |
| C16 | C15 | H5 | 108.8° | 109.4° |
| C16 | C15 | H6 | 108.8° | 109.5° |
| C15 | C16 | H8 | 108.2° | 109.5° |
| C15 | C16 | H9 | 108.2° | 109.5° |
| C15 | C14 | N11 | 112.4° | 109.4° |
| C15 | C14 | H3 | 108.7° | 109.5° |
| C15 | C14 | H4 | 108.7° | 109.5° |
| C14 | C15 | H5 | 108.8° | 109.5° |
| C14 | C15 | H6 | 108.8° | 109.5° |
| C10 | N11 | C14 | 118.7° | 119.7° |
| N11 | C10 | H2 | 116.9° | 118.3° |
| N11 | C14 | H3 | 108.7° | 109.5° |
| N11 | C14 | H4 | 108.7° | 109.5° |
| C17 | C16 | H8 | 108.2° | 109.4° |
| C17 | C16 | H9 | 108.2° | 109.4° |
| C16 | C17 | H10 | 108.3° | 109.4° |
| C16 | C17 | H11 | 108.3° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H18 | 109.4° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H19 | N25 | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C23 | C21 | N25 | 23.5° | 65.0° |
| O26 | C23 | C21 | C24 | 142.9° | 120.0° |
| O26 | C23 | C21 | H15 | 108.0° | 120.0° |
| O26 | C23 | C24 | H15 | 111.0° | 120.0° |
| O26 | C23 | C21 | C20 | 160.4° | 55.0° |
| O26 | C23 | C21 | H14 | 90.0° | 175.0° |
| O26 | C23 | C24 | H16 | 180.0° | 60.0° |
| O26 | C23 | C24 | H17 | 60.0° | 60.0° |
| O26 | C23 | C24 | H18 | 60.0° | 180.0° |
| N25 | C21 | C23 | C20 | 136.9° | 120.0° |
| N25 | C21 | C23 | H14 | 113.5° | 120.0° |
| N25 | C21 | C23 | C24 | 166.4° | 55.0° |
| N25 | C21 | C20 | H14 | 110.2° | 120.0° |
| N25 | C21 | C20 | O22 | 63.7° | 20.0° |
| N25 | C21 | C20 | O19 | 115.1° | 160.0° |
| N25 | C21 | C23 | H15 | 84.5° | 175.0° |
| C21 | N25 | H19 | H20 | 120.0° | 124.0° |
| CL7 | C1 | C2 | BR8 | 5.3° | 0.3° |
| CL7 | C1 | C2 | C6 | 176.2° | 179.8° |
| CL7 | C1 | C2 | C3 | 174.6° | 180.0° |
| CL7 | C1 | C6 | C5 | 174.6° | 179.7° |
| CL7 | C1 | C6 | H1 | 5.4° | 0.3° |
| C21 | C23 | C24 | H15 | 109.2° | 120.0° |
| C23 | C21 | C20 | H14 | 109.8° | 120.0° |
| C23 | C21 | C20 | O22 | 76.4° | 100.0° |
| C23 | C21 | C20 | O19 | 104.9° | 80.0° |
| C21 | C23 | C24 | H16 | 40.2° | 60.0° |
| C21 | C23 | C24 | H17 | 79.9° | 180.0° |
| C21 | C23 | C24 | H18 | 160.1° | 60.0° |
| C23 | C21 | N25 | H19 | 180.0° | 176.0° |
| C23 | C21 | N25 | H20 | 60.0° | 60.0° |
| C21 | C23 | O26 | H22 | 180.0° | 60.0° |
| C24 | C23 | C21 | C20 | 56.7° | 175.0° |
| C24 | C23 | C21 | H14 | 52.9° | 65.0° |
| C23 | C24 | H16 | H17 | 120.0° | 120.0° |
| C23 | C24 | H16 | H18 | 120.0° | 120.0° |
| C23 | C24 | H17 | H18 | 120.0° | 120.0° |
| C24 | C23 | O26 | H22 | 38.2° | 60.0° |
| BR8 | C2 | C1 | C3 | 179.9° | 179.8° |
| BR8 | C2 | C1 | C6 | 178.4° | 180.0° |
| BR8 | C2 | C3 | C4 | 179.8° | 179.8° |
| BR8 | C2 | C3 | H7 | 0.2° | 0.3° |
| C21 | C20 | O22 | O19 | 178.6° | 180.0° |
| C21 | C20 | O19 | C18 | 162.3° | 180.0° |
| C20 | C21 | C23 | H15 | 52.4° | 65.0° |
| C20 | C21 | N25 | H19 | 42.4° | 64.0° |
| C20 | C21 | N25 | H20 | 77.5° | 60.0° |
| O22 | C20 | O19 | C18 | 19.0° | 0.0° |
| O22 | C20 | C21 | H14 | 173.8° | 140.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | H1 | 178.2° | 180.0° |
| C1 | C2 | C3 | H7 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.2° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C12 | 179.5° | 180.0° |
| C20 | O19 | C18 | C17 | 163.6° | 180.0° |
| C20 | O19 | C18 | H12 | 76.5° | 60.0° |
| C20 | O19 | C18 | H13 | 43.7° | 60.0° |
| O19 | C20 | C21 | H14 | 4.9° | 40.0° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C2 | C3 | C4 | N9 | 179.7° | 179.8° |
| C6 | C5 | C4 | C3 | 0.9° | 0.2° |
| C6 | C5 | C4 | C12 | 179.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.9° | 179.9° |
| C6 | C5 | C12 | O13 | 5.5° | 0.0° |
| C6 | C5 | C12 | N11 | 177.2° | 179.9° |
| C3 | C4 | C5 | N9 | 179.2° | 179.7° |
| C3 | C4 | C5 | C12 | 178.1° | 179.7° |
| C3 | C4 | N9 | C10 | 177.1° | 179.7° |
| O19 | C18 | C17 | H12 | 119.9° | 120.0° |
| O19 | C18 | C17 | H13 | 119.9° | 120.0° |
| O19 | C18 | C17 | C16 | 45.7° | 180.0° |
| O19 | C18 | C17 | H10 | 75.0° | 60.0° |
| O19 | C18 | C17 | H11 | 166.3° | 60.0° |
| O19 | C18 | H12 | H13 | 120.3° | 120.0° |
| C4 | C5 | C12 | O13 | 175.5° | 180.0° |
| C4 | C5 | C12 | N11 | 1.8° | 0.0° |
| C5 | C4 | N9 | C10 | 2.2° | 0.0° |
| C4 | C5 | C6 | H1 | 179.5° | 180.0° |
| C5 | C4 | C3 | H7 | 179.0° | 180.0° |
| C12 | C5 | C4 | N9 | 1.1° | 0.0° |
| C5 | C12 | O13 | N11 | 177.0° | 180.0° |
| C5 | C12 | N11 | C10 | 3.7° | 0.0° |
| C5 | C12 | N11 | C14 | 169.8° | 180.0° |
| C12 | C5 | C6 | H1 | 0.5° | 0.0° |
| C4 | N9 | C10 | N11 | 0.1° | 0.0° |
| C4 | N9 | C10 | H2 | 179.9° | 180.0° |
| N9 | C4 | C3 | H7 | 0.3° | 0.3° |
| O13 | C12 | N11 | C10 | 173.6° | 180.0° |
| O13 | C12 | N11 | C14 | 12.8° | 0.0° |
| C18 | C17 | C16 | C15 | 62.4° | 180.0° |
| C18 | C17 | C16 | H10 | 120.7° | 120.0° |
| C18 | C17 | C16 | H11 | 120.7° | 120.0° |
| C18 | C17 | C16 | H8 | 176.9° | 60.0° |
| C18 | C17 | C16 | H9 | 58.4° | 60.0° |
| C18 | C17 | H10 | H11 | 117.9° | 120.0° |
| C17 | C18 | H12 | H13 | 120.4° | 120.0° |
| C12 | N11 | C10 | N9 | 3.0° | 0.0° |
| C12 | N11 | C14 | C15 | 65.4° | 90.0° |
| C12 | N11 | C10 | C14 | 173.6° | 180.0° |
| C12 | N11 | C10 | H2 | 177.0° | 180.0° |
| C12 | N11 | C14 | H3 | 174.2° | 30.0° |
| C12 | N11 | C14 | H4 | 55.0° | 150.0° |
| N9 | C10 | N11 | H2 | 180.0° | 180.0° |
| N9 | C10 | N11 | C14 | 170.6° | 180.0° |
| C16 | C15 | C14 | H5 | 120.4° | 119.9° |
| C16 | C15 | C14 | H6 | 120.4° | 120.0° |
| C16 | C15 | C14 | N11 | 158.9° | 180.0° |
| C15 | C16 | C17 | H8 | 120.7° | 120.0° |
| C15 | C16 | C17 | H9 | 120.7° | 120.0° |
| C16 | C15 | C14 | H3 | 80.7° | 60.0° |
| C16 | C15 | C14 | H4 | 38.5° | 60.0° |
| C16 | C15 | H5 | H6 | 118.7° | 120.0° |
| C15 | C16 | H8 | H9 | 117.7° | 120.1° |
| C15 | C16 | C17 | H10 | 176.9° | 60.0° |
| C15 | C16 | C17 | H11 | 58.3° | 59.9° |
| C15 | C14 | N11 | C10 | 108.3° | 90.0° |
| C15 | C14 | N11 | H3 | 120.4° | 120.0° |
| C15 | C14 | N11 | H4 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 65.5° | 180.0° |
| C15 | C14 | H3 | H4 | 118.7° | 120.0° |
| C14 | C15 | H5 | H6 | 118.7° | 120.1° |
| C14 | C15 | C16 | H8 | 55.2° | 60.0° |
| C14 | C15 | C16 | H9 | 173.7° | 60.0° |
| C10 | N11 | C14 | H3 | 12.1° | 150.0° |
| C10 | N11 | C14 | H4 | 131.2° | 30.0° |
| C14 | N11 | C10 | H2 | 9.4° | 0.0° |
| N11 | C14 | H3 | H4 | 118.7° | 120.0° |
| N11 | C14 | C15 | H5 | 38.5° | 60.1° |
| N11 | C14 | C15 | H6 | 80.7° | 60.0° |
| C17 | C16 | C15 | H5 | 54.9° | 60.0° |
| C17 | C16 | C15 | H6 | 174.0° | 60.0° |
| C17 | C16 | H8 | H9 | 117.7° | 120.0° |
| C16 | C17 | H10 | H11 | 117.9° | 120.0° |
| C16 | C17 | C18 | H12 | 165.6° | 60.0° |
| C16 | C17 | C18 | H13 | 74.2° | 60.0° |
| H3 | C14 | C15 | H5 | 158.9° | 59.9° |
| H3 | C14 | C15 | H6 | 39.8° | 180.0° |
| H4 | C14 | C15 | H5 | 81.9° | 180.0° |
| H4 | C14 | C15 | H6 | 158.9° | 60.0° |
| H5 | C15 | C16 | H8 | 175.6° | 180.0° |
| H5 | C15 | C16 | H9 | 65.9° | 59.9° |
| H6 | C15 | C16 | H8 | 65.2° | 60.0° |
| H6 | C15 | C16 | H9 | 53.3° | 179.9° |
| H8 | C16 | C17 | H10 | 56.2° | 180.0° |
| H8 | C16 | C17 | H11 | 62.4° | 60.0° |
| H9 | C16 | C17 | H10 | 62.3° | 60.0° |
| H9 | C16 | C17 | H11 | 179.1° | 179.9° |
| H10 | C17 | C18 | H12 | 44.9° | 180.0° |
| H10 | C17 | C18 | H13 | 165.1° | 60.0° |
| H11 | C17 | C18 | H12 | 73.8° | 60.0° |
| H11 | C17 | C18 | H13 | 46.5° | 180.0° |
| H14 | C21 | C23 | H15 | 162.0° | 55.0° |
| H14 | C21 | N25 | H19 | 66.9° | 56.1° |
| H14 | C21 | N25 | H20 | 173.1° | 180.0° |
| H15 | C23 | C24 | H16 | 69.0° | 180.0° |
| H15 | C23 | C24 | H17 | 171.0° | 60.0° |
| H15 | C23 | C24 | H18 | 51.0° | 60.0° |
| H15 | C23 | O26 | H22 | 72.4° | 180.0° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
