FQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C20 | sing | 1.74Å | 1.73Å | |
| BR2 | C21 | sing | 1.89Å | 1.89Å | |
| O8 | C5 | sing | 1.43Å | 1.43Å | |
| N7 | C3 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C19 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C22 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| O4 | C2 | doub | 1.21Å | 1.20Å | |
| C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.47Å | |
| C2 | O1 | sing | 1.34Å | 1.33Å | |
| C16 | N17 | sing | 1.36Å | 1.40Å | |
| O25 | C14 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.35Å | 1.39Å | |
| O1 | C9 | sing | 1.45Å | 1.47Å | |
| N17 | C18 | doub | 1.30Å | 1.28Å | |
| N13 | C18 | sing | 1.36Å | 1.37Å | |
| N13 | C12 | sing | 1.46Å | 1.47Å | |
| C11 | C10 | doub | 1.31Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | H6 | sing | 1.01Å | 1.00Å | |
| N7 | H7 | sing | 1.01Å | 1.00Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C20 | C21 | 121.0° | 119.7° |
| CL2 | C20 | C19 | 118.4° | 119.7° |
| BR2 | C21 | C20 | 121.1° | 119.6° |
| BR2 | C21 | C22 | 117.9° | 119.6° |
| O8 | C5 | C3 | 109.1° | 109.5° |
| O8 | C5 | C6 | 110.7° | 109.5° |
| O8 | C5 | H2 | 109.1° | 109.5° |
| C5 | O8 | H9 | 109.5° | 114.0° |
| N7 | C3 | C5 | 108.0° | 109.5° |
| N7 | C3 | C2 | 112.4° | 109.5° |
| N7 | C3 | H1 | 109.6° | 109.5° |
| C3 | N7 | H6 | 109.5° | 111.1° |
| C3 | N7 | H7 | 109.4° | 111.0° |
| C21 | C20 | C19 | 120.5° | 120.6° |
| C20 | C21 | C22 | 121.0° | 120.8° |
| C20 | C19 | C15 | 119.1° | 119.5° |
| C20 | C19 | H17 | 120.4° | 120.3° |
| C21 | C22 | C16 | 119.2° | 119.7° |
| C21 | C22 | H18 | 120.4° | 120.2° |
| C3 | C5 | C6 | 112.2° | 109.4° |
| C5 | C3 | C2 | 109.6° | 109.4° |
| C5 | C3 | H1 | 108.6° | 109.5° |
| C3 | C5 | H2 | 107.7° | 109.5° |
| C6 | C5 | H2 | 108.0° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C19 | C15 | C16 | 120.4° | 120.1° |
| C19 | C15 | C14 | 120.2° | 121.9° |
| C15 | C19 | H17 | 120.4° | 120.3° |
| C3 | C2 | O4 | 124.1° | 120.0° |
| C3 | C2 | O1 | 111.5° | 120.0° |
| C2 | C3 | H1 | 108.5° | 109.5° |
| C22 | C16 | C15 | 119.7° | 119.4° |
| C22 | C16 | N17 | 118.0° | 121.6° |
| C16 | C22 | H18 | 120.4° | 120.1° |
| O4 | C2 | O1 | 124.4° | 120.0° |
| C16 | C15 | C14 | 119.3° | 118.0° |
| C15 | C16 | N17 | 122.2° | 119.0° |
| C15 | C14 | O25 | 124.5° | 121.3° |
| C15 | C14 | N13 | 113.9° | 117.4° |
| C2 | O1 | C9 | 118.8° | 117.0° |
| C16 | N17 | C18 | 116.4° | 121.6° |
| O25 | C14 | N13 | 121.5° | 121.3° |
| C14 | N13 | C18 | 121.7° | 120.6° |
| C14 | N13 | C12 | 118.6° | 119.7° |
| O1 | C9 | C10 | 111.2° | 109.5° |
| O1 | C9 | H10 | 109.1° | 109.5° |
| O1 | C9 | H11 | 109.0° | 109.5° |
| N17 | C18 | N13 | 126.4° | 123.3° |
| N17 | C18 | H16 | 116.8° | 118.3° |
| C18 | N13 | C12 | 119.7° | 119.7° |
| N13 | C18 | H16 | 116.8° | 118.3° |
| N13 | C12 | C11 | 112.0° | 109.5° |
| N13 | C12 | H14 | 108.9° | 109.5° |
| N13 | C12 | H15 | 108.8° | 109.5° |
| C10 | C11 | C12 | 124.3° | 120.0° |
| C11 | C10 | C9 | 128.3° | 120.0° |
| C11 | C10 | H12 | 115.8° | 120.0° |
| C10 | C11 | H13 | 117.8° | 120.0° |
| C12 | C11 | H13 | 117.9° | 120.0° |
| C11 | C12 | H14 | 108.9° | 109.4° |
| C11 | C12 | H15 | 108.8° | 109.5° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.4° |
| C9 | C10 | H12 | 115.9° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | N7 | H7 | 109.5° | 110.9° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C20 | C21 | BR2 | 2.8° | 0.0° |
| CL2 | C20 | C21 | C19 | 179.1° | 180.0° |
| CL2 | C20 | C21 | C22 | 178.2° | 180.0° |
| CL2 | C20 | C19 | C15 | 177.7° | 180.0° |
| CL2 | C20 | C19 | H17 | 2.2° | 0.0° |
| BR2 | C21 | C20 | C22 | 179.1° | 179.9° |
| BR2 | C21 | C20 | C19 | 178.2° | 180.0° |
| BR2 | C21 | C22 | C16 | 179.4° | 180.0° |
| BR2 | C21 | C22 | H18 | 0.6° | 0.1° |
| O8 | C5 | C3 | N7 | 42.5° | 64.9° |
| O8 | C5 | C3 | C6 | 123.1° | 120.0° |
| O8 | C5 | C3 | H2 | 118.2° | 120.0° |
| O8 | C5 | C6 | H2 | 119.3° | 120.0° |
| O8 | C5 | C3 | C2 | 165.4° | 55.0° |
| O8 | C5 | C3 | H1 | 76.2° | 175.0° |
| O8 | C5 | C6 | H3 | 180.0° | 59.9° |
| O8 | C5 | C6 | H4 | 60.0° | 60.0° |
| O8 | C5 | C6 | H5 | 60.0° | 180.0° |
| N7 | C3 | C5 | C2 | 122.8° | 120.0° |
| N7 | C3 | C5 | H1 | 118.8° | 120.0° |
| N7 | C3 | C5 | C6 | 165.6° | 55.0° |
| N7 | C3 | C2 | H1 | 121.4° | 120.0° |
| N7 | C3 | C2 | O4 | 41.0° | 20.0° |
| N7 | C3 | C2 | O1 | 140.6° | 160.0° |
| N7 | C3 | C5 | H2 | 75.7° | 175.0° |
| C3 | N7 | H6 | H7 | 120.0° | 123.9° |
| C21 | C20 | C19 | C15 | 1.4° | 0.0° |
| C20 | C21 | C22 | C16 | 0.3° | 0.1° |
| C21 | C20 | C19 | H17 | 178.7° | 180.0° |
| C20 | C21 | C22 | H18 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.1° |
| C20 | C19 | C15 | H17 | 180.0° | 180.0° |
| C20 | C19 | C15 | C16 | 0.7° | 0.0° |
| C20 | C19 | C15 | C14 | 176.8° | 180.0° |
| C21 | C22 | C16 | H18 | 180.0° | 179.9° |
| C21 | C22 | C16 | C15 | 0.9° | 0.0° |
| C21 | C22 | C16 | N17 | 176.8° | 180.0° |
| C3 | C5 | C6 | H2 | 118.5° | 120.0° |
| C5 | C3 | C2 | H1 | 118.4° | 120.0° |
| C5 | C3 | C2 | O4 | 79.2° | 100.0° |
| C5 | C3 | C2 | O1 | 99.2° | 80.0° |
| C3 | C5 | C6 | H3 | 57.9° | 60.0° |
| C3 | C5 | C6 | H4 | 62.1° | 180.0° |
| C3 | C5 | C6 | H5 | 177.9° | 60.0° |
| C5 | C3 | N7 | H6 | 180.0° | 59.9° |
| C5 | C3 | N7 | H7 | 60.0° | 64.0° |
| C3 | C5 | O8 | H9 | 180.0° | 180.0° |
| C6 | C5 | C3 | C2 | 71.6° | 175.0° |
| C6 | C5 | C3 | H1 | 46.8° | 65.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | O8 | H9 | 56.1° | 60.1° |
| C19 | C15 | C16 | C22 | 0.5° | 0.0° |
| C19 | C15 | C16 | C14 | 177.5° | 180.0° |
| C19 | C15 | C16 | N17 | 177.2° | 180.0° |
| C19 | C15 | C14 | O25 | 5.7° | 0.0° |
| C19 | C15 | C14 | N13 | 176.2° | 180.0° |
| C3 | C2 | O4 | O1 | 178.3° | 180.0° |
| C3 | C2 | O1 | C9 | 163.3° | 180.0° |
| C2 | C3 | C5 | H2 | 47.1° | 65.0° |
| C2 | C3 | N7 | H6 | 58.9° | 60.0° |
| C2 | C3 | N7 | H7 | 61.1° | 176.1° |
| C22 | C16 | C15 | N17 | 177.7° | 180.0° |
| C22 | C16 | C15 | C14 | 178.0° | 180.0° |
| C22 | C16 | N17 | C18 | 177.0° | 180.0° |
| O4 | C2 | O1 | C9 | 15.1° | 0.0° |
| O4 | C2 | C3 | H1 | 162.4° | 140.0° |
| C16 | C15 | C14 | O25 | 176.7° | 180.0° |
| C16 | C15 | C14 | N13 | 1.3° | 0.0° |
| C15 | C16 | N17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C19 | H17 | 179.3° | 180.0° |
| C15 | C16 | C22 | H18 | 179.1° | 179.9° |
| C14 | C15 | C16 | N17 | 0.4° | 0.0° |
| C15 | C14 | O25 | N13 | 177.9° | 180.0° |
| C15 | C14 | N13 | C18 | 1.4° | 0.0° |
| C15 | C14 | N13 | C12 | 178.9° | 179.7° |
| C14 | C15 | C19 | H17 | 3.1° | 0.0° |
| C2 | O1 | C9 | C10 | 92.0° | 180.0° |
| O1 | C2 | C3 | H1 | 19.2° | 40.0° |
| C2 | O1 | C9 | H10 | 147.7° | 60.0° |
| C2 | O1 | C9 | H11 | 28.3° | 60.0° |
| C16 | N17 | C18 | N13 | 0.7° | 0.0° |
| C16 | N17 | C18 | H16 | 179.2° | 179.8° |
| N17 | C16 | C22 | H18 | 3.2° | 0.1° |
| O25 | C14 | N13 | C18 | 176.8° | 180.0° |
| O25 | C14 | N13 | C12 | 2.9° | 0.2° |
| C14 | N13 | C18 | N17 | 0.4° | 0.0° |
| C14 | N13 | C18 | C12 | 179.7° | 179.8° |
| C14 | N13 | C12 | C11 | 79.1° | 89.8° |
| C14 | N13 | C12 | H14 | 160.6° | 150.3° |
| C14 | N13 | C12 | H15 | 41.3° | 30.2° |
| C14 | N13 | C18 | H16 | 179.7° | 179.8° |
| O1 | C9 | C10 | C11 | 9.2° | 135.0° |
| O1 | C9 | C10 | H10 | 120.3° | 120.0° |
| O1 | C9 | C10 | H11 | 120.3° | 120.0° |
| O1 | C9 | H10 | H11 | 119.2° | 120.0° |
| O1 | C9 | C10 | H12 | 170.8° | 45.0° |
| N17 | C18 | N13 | H16 | 180.0° | 179.8° |
| N17 | C18 | N13 | C12 | 180.0° | 179.7° |
| C18 | N13 | C12 | C11 | 101.2° | 90.0° |
| C18 | N13 | C12 | H14 | 19.1° | 30.0° |
| C18 | N13 | C12 | H15 | 138.4° | 150.0° |
| N13 | C12 | C11 | C10 | 106.7° | 125.0° |
| N13 | C12 | C11 | H14 | 120.4° | 120.0° |
| N13 | C12 | C11 | H15 | 120.4° | 120.0° |
| N13 | C12 | C11 | H13 | 73.4° | 54.9° |
| N13 | C12 | H14 | H15 | 118.9° | 120.0° |
| C12 | N13 | C18 | H16 | 0.0° | 0.1° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | H10 | 129.4° | 15.0° |
| C11 | C10 | C9 | H11 | 111.1° | 105.0° |
| C10 | C11 | C12 | H14 | 13.7° | 115.0° |
| C10 | C11 | C12 | H15 | 133.0° | 5.0° |
| C12 | C11 | C10 | C9 | 178.6° | 179.9° |
| C12 | C11 | C10 | H12 | 1.4° | 0.0° |
| C11 | C12 | H14 | H15 | 118.9° | 120.0° |
| C10 | C9 | H10 | H11 | 119.2° | 120.0° |
| C9 | C10 | C11 | H13 | 1.3° | 0.0° |
| H1 | C3 | C5 | H2 | 165.5° | 55.0° |
| H1 | C3 | N7 | H6 | 61.9° | 180.0° |
| H1 | C3 | N7 | H7 | 178.1° | 56.1° |
| H2 | C5 | C6 | H3 | 60.6° | 180.0° |
| H2 | C5 | C6 | H4 | 179.4° | 60.0° |
| H2 | C5 | C6 | H5 | 59.3° | 60.0° |
| H2 | C5 | O8 | H9 | 62.6° | 60.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.1° |
| H10 | C9 | C10 | H12 | 50.6° | 165.0° |
| H11 | C9 | C10 | H12 | 68.9° | 75.0° |
| H12 | C10 | C11 | H13 | 178.7° | 179.9° |
| H13 | C11 | C12 | H14 | 166.3° | 65.1° |
| H13 | C11 | C12 | H15 | 47.0° | 175.0° |
