RQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C15 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C21 | sing | 1.35Å | 1.38Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.47Å | |
| C21 | O2 | doub | 1.22Å | 1.22Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | C10 | 118.4° | 119.5° |
| F | C11 | C12 | 117.9° | 119.4° |
| C11 | C10 | C9 | 118.5° | 119.5° |
| C10 | C11 | C12 | 123.6° | 121.0° |
| C11 | C10 | H4 | 120.8° | 120.3° |
| C10 | C9 | C8 | 123.2° | 122.0° |
| C10 | C9 | C14 | 119.3° | 119.3° |
| C9 | C10 | H4 | 120.7° | 120.2° |
| C11 | C12 | C13 | 119.2° | 120.9° |
| C11 | C12 | H18 | 120.4° | 119.5° |
| C9 | C8 | N3 | 124.2° | 120.2° |
| C8 | C9 | C14 | 117.6° | 118.7° |
| C9 | C8 | H3 | 117.9° | 119.9° |
| C8 | N3 | C7 | 117.6° | 122.8° |
| N3 | C8 | H3 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.3° | 119.7° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C12 | C13 | C14 | 121.1° | 119.5° |
| C12 | C13 | H5 | 119.5° | 120.2° |
| C13 | C12 | H18 | 120.4° | 119.5° |
| N3 | C7 | C6 | 125.0° | 121.6° |
| N3 | C7 | H2 | 117.5° | 119.2° |
| C13 | C14 | C6 | 123.6° | 122.1° |
| C14 | C13 | H5 | 119.4° | 120.3° |
| C14 | C6 | C7 | 117.5° | 118.5° |
| C14 | C6 | N2 | 118.2° | 120.8° |
| C7 | C6 | N2 | 124.1° | 120.7° |
| C6 | C7 | H2 | 117.5° | 119.2° |
| C6 | N2 | C5 | 127.5° | 120.0° |
| C6 | N2 | H17 | 116.3° | 119.9° |
| N2 | C5 | C4 | 114.8° | 120.0° |
| N2 | C5 | O1 | 123.0° | 120.0° |
| C5 | N2 | H17 | 116.3° | 120.0° |
| C4 | C5 | O1 | 122.2° | 120.0° |
| C5 | C4 | C3 | 107.1° | 109.4° |
| C5 | C4 | C15 | 109.4° | 109.4° |
| C5 | C4 | H1 | 110.2° | 109.3° |
| C3 | C4 | C15 | 109.5° | 109.9° |
| C4 | C3 | N1 | 110.7° | 111.1° |
| C3 | C4 | H1 | 110.2° | 109.4° |
| C4 | C3 | H15 | 109.2° | 109.2° |
| C4 | C3 | H16 | 109.2° | 109.2° |
| C4 | C15 | C16 | 120.3° | 121.0° |
| C4 | C15 | C20 | 120.4° | 119.2° |
| C15 | C4 | H1 | 110.4° | 109.3° |
| C3 | N1 | C2 | 114.8° | 119.4° |
| C3 | N1 | C21 | 122.9° | 121.1° |
| N1 | C3 | H15 | 109.2° | 109.2° |
| N1 | C3 | H16 | 109.2° | 109.2° |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H8 | 118.8° | 120.0° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.5° |
| N | C1 | C2 | 117.3° | 120.1° |
| N | C1 | O | 122.3° | 120.0° |
| C1 | N | H8 | 118.8° | 120.0° |
| N1 | C2 | C1 | 112.9° | 109.5° |
| C2 | N1 | C21 | 119.8° | 119.4° |
| N1 | C2 | H6 | 108.6° | 109.5° |
| N1 | C2 | H7 | 108.6° | 109.5° |
| C2 | C1 | O | 120.4° | 120.0° |
| C1 | C2 | H6 | 108.6° | 109.5° |
| C1 | C2 | H7 | 108.6° | 109.4° |
| N1 | C21 | C20 | 116.5° | 119.1° |
| N1 | C21 | O2 | 121.8° | 120.4° |
| C16 | C15 | C20 | 119.1° | 119.8° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | H14 | 120.2° | 120.0° |
| C15 | C20 | C21 | 120.6° | 118.7° |
| C15 | C20 | C19 | 119.9° | 120.0° |
| C16 | C17 | CL | 119.1° | 119.8° |
| C16 | C17 | C18 | 121.7° | 120.4° |
| C17 | C16 | H14 | 120.2° | 120.0° |
| C20 | C21 | O2 | 121.5° | 120.5° |
| C21 | C20 | C19 | 119.3° | 121.3° |
| C20 | C19 | C18 | 120.5° | 119.6° |
| C20 | C19 | H12 | 119.7° | 120.2° |
| CL | C17 | C18 | 119.2° | 119.8° |
| C17 | C18 | C19 | 119.1° | 120.2° |
| C17 | C18 | H13 | 120.5° | 119.9° |
| C18 | C19 | H12 | 119.7° | 120.2° |
| C19 | C18 | H13 | 120.4° | 119.9° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | C10 | C12 | 179.0° | 179.9° |
| F | C11 | C10 | C9 | 178.8° | 180.0° |
| F | C11 | C12 | C13 | 177.9° | 179.9° |
| F | C11 | C10 | H4 | 1.2° | 0.0° |
| F | C11 | C12 | H18 | 2.1° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 178.1° | 180.0° |
| C11 | C10 | C9 | C14 | 1.1° | 0.1° |
| C10 | C11 | C12 | C13 | 1.1° | 0.2° |
| C10 | C11 | C12 | H18 | 178.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C14 | 179.2° | 180.0° |
| C10 | C9 | C8 | N3 | 179.1° | 180.0° |
| C10 | C9 | C14 | C13 | 1.4° | 0.1° |
| C10 | C9 | C14 | C6 | 179.4° | 180.0° |
| C10 | C9 | C8 | H3 | 0.9° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C11 | C10 | H4 | 179.8° | 179.9° |
| C11 | C12 | C13 | H5 | 179.3° | 179.9° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.7° | 0.1° |
| C8 | C9 | C14 | C13 | 177.8° | 180.0° |
| C8 | C9 | C14 | C6 | 1.4° | 0.0° |
| C8 | C9 | C10 | H4 | 1.9° | 0.0° |
| N3 | C8 | C9 | C14 | 0.1° | 0.0° |
| C8 | N3 | C7 | C6 | 0.3° | 0.0° |
| C8 | N3 | C7 | H2 | 179.7° | 180.0° |
| C9 | C14 | C13 | C12 | 0.6° | 0.0° |
| C9 | C14 | C13 | C6 | 179.1° | 180.0° |
| C9 | C14 | C6 | C7 | 2.3° | 0.0° |
| C9 | C14 | C6 | N2 | 172.0° | 180.0° |
| C14 | C9 | C8 | H3 | 179.9° | 180.0° |
| C14 | C9 | C10 | H4 | 179.0° | 180.0° |
| C9 | C14 | C13 | H5 | 179.4° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C6 | 179.7° | 179.9° |
| N3 | C7 | C6 | C14 | 1.8° | 0.0° |
| N3 | C7 | C6 | H2 | 180.0° | 180.0° |
| N3 | C7 | C6 | N2 | 172.1° | 180.0° |
| C7 | N3 | C8 | H3 | 179.3° | 180.0° |
| C13 | C14 | C6 | C7 | 176.8° | 179.9° |
| C13 | C14 | C6 | N2 | 8.8° | 0.0° |
| C14 | C13 | C12 | H18 | 179.3° | 180.0° |
| C14 | C6 | C7 | N2 | 174.0° | 180.0° |
| C14 | C6 | N2 | C5 | 88.4° | 155.3° |
| C14 | C6 | C7 | H2 | 178.2° | 180.0° |
| C6 | C14 | C13 | H5 | 0.3° | 0.0° |
| C14 | C6 | N2 | H17 | 91.6° | 24.8° |
| C7 | C6 | N2 | C5 | 85.5° | 24.8° |
| C7 | C6 | N2 | H17 | 94.5° | 155.2° |
| C6 | N2 | C5 | H17 | 180.0° | 179.9° |
| C6 | N2 | C5 | C4 | 175.7° | 174.4° |
| C6 | N2 | C5 | O1 | 1.1° | 5.6° |
| N2 | C6 | C7 | H2 | 7.8° | 0.0° |
| N2 | C5 | C4 | O1 | 176.9° | 180.0° |
| N2 | C5 | C4 | C3 | 93.3° | 174.8° |
| N2 | C5 | C4 | C15 | 148.1° | 64.7° |
| N2 | C5 | C4 | H1 | 26.6° | 55.0° |
| C5 | C4 | C3 | C15 | 118.5° | 120.2° |
| C5 | C4 | C3 | H1 | 119.8° | 119.8° |
| C5 | C4 | C15 | H1 | 121.4° | 119.7° |
| C5 | C4 | C3 | N1 | 69.4° | 69.0° |
| C5 | C4 | C15 | C16 | 90.3° | 93.9° |
| C5 | C4 | C15 | C20 | 84.3° | 86.4° |
| C5 | C4 | C3 | H15 | 50.8° | 170.6° |
| C5 | C4 | C3 | H16 | 170.4° | 51.5° |
| C4 | C5 | N2 | H17 | 4.3° | 5.5° |
| O1 | C5 | C4 | C3 | 83.6° | 5.1° |
| O1 | C5 | C4 | C15 | 35.0° | 115.4° |
| O1 | C5 | C4 | H1 | 156.5° | 124.9° |
| O1 | C5 | N2 | H17 | 178.9° | 174.5° |
| C3 | C4 | C15 | H1 | 121.5° | 120.1° |
| C4 | C3 | N1 | H15 | 120.2° | 120.5° |
| C4 | C3 | N1 | H16 | 120.2° | 120.4° |
| C4 | C3 | N1 | C2 | 155.4° | 142.0° |
| C4 | C3 | N1 | C21 | 42.5° | 37.8° |
| C3 | C4 | C15 | C16 | 152.6° | 146.0° |
| C3 | C4 | C15 | C20 | 32.8° | 33.8° |
| C4 | C3 | H15 | H16 | 119.4° | 119.2° |
| C15 | C4 | C3 | N1 | 49.1° | 51.2° |
| C4 | C15 | C16 | C20 | 174.7° | 179.7° |
| C4 | C15 | C16 | C17 | 171.3° | 179.6° |
| C4 | C15 | C20 | C21 | 3.7° | 0.4° |
| C4 | C15 | C20 | C19 | 171.2° | 179.9° |
| C4 | C15 | C16 | H14 | 8.7° | 0.0° |
| C15 | C4 | C3 | H15 | 169.3° | 69.3° |
| C15 | C4 | C3 | H16 | 71.1° | 171.6° |
| C3 | N1 | C2 | C21 | 162.7° | 179.8° |
| C3 | N1 | C2 | C1 | 124.7° | 85.3° |
| C3 | N1 | C21 | C20 | 12.5° | 2.5° |
| C3 | N1 | C21 | O2 | 173.2° | 177.6° |
| N1 | C3 | C4 | H1 | 170.8° | 171.3° |
| C3 | N1 | C2 | H6 | 4.2° | 154.7° |
| C3 | N1 | C2 | H7 | 114.8° | 34.7° |
| N1 | C3 | H15 | H16 | 119.4° | 119.2° |
| C | N | C1 | H8 | 180.0° | 180.0° |
| C | N | C1 | C2 | 176.9° | 180.0° |
| C | N | C1 | O | 2.8° | 0.0° |
| N | C | H9 | H10 | 120.0° | 119.9° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C1 | C2 | N1 | 36.4° | 175.0° |
| N | C1 | C2 | O | 179.8° | 180.0° |
| N | C1 | C2 | H6 | 84.1° | 65.0° |
| N | C1 | C2 | H7 | 156.9° | 54.9° |
| C1 | N | C | H9 | 180.0° | 180.0° |
| C1 | N | C | H10 | 60.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| N1 | C2 | C1 | H6 | 120.5° | 120.0° |
| N1 | C2 | C1 | H7 | 120.5° | 120.0° |
| N1 | C2 | C1 | O | 143.8° | 5.0° |
| C2 | N1 | C21 | C20 | 173.8° | 177.3° |
| C2 | N1 | C21 | O2 | 11.9° | 2.7° |
| N1 | C2 | H6 | H7 | 118.4° | 120.0° |
| C2 | N1 | C3 | H15 | 35.2° | 97.5° |
| C2 | N1 | C3 | H16 | 84.4° | 21.5° |
| C1 | C2 | N1 | C21 | 72.6° | 94.9° |
| C1 | C2 | H6 | H7 | 118.4° | 119.9° |
| C2 | C1 | N | H8 | 3.0° | 0.0° |
| N1 | C21 | C20 | C15 | 8.4° | 18.2° |
| N1 | C21 | C20 | O2 | 174.3° | 179.9° |
| N1 | C21 | C20 | C19 | 176.7° | 162.4° |
| C21 | N1 | C2 | H6 | 166.9° | 25.1° |
| C21 | N1 | C2 | H7 | 48.0° | 145.0° |
| C21 | N1 | C3 | H15 | 162.6° | 82.7° |
| C21 | N1 | C3 | H16 | 77.7° | 158.2° |
| C15 | C16 | C17 | H14 | 180.0° | 179.7° |
| C16 | C15 | C20 | C21 | 178.4° | 179.9° |
| C16 | C15 | C20 | C19 | 3.5° | 0.4° |
| C15 | C16 | C17 | CL | 176.5° | 179.7° |
| C15 | C16 | C17 | C18 | 1.2° | 0.6° |
| C16 | C15 | C4 | H1 | 31.1° | 25.9° |
| C20 | C15 | C16 | C17 | 3.3° | 0.7° |
| C15 | C20 | C21 | C19 | 175.0° | 179.5° |
| C15 | C20 | C21 | O2 | 165.9° | 161.8° |
| C15 | C20 | C19 | C18 | 1.3° | 0.1° |
| C20 | C15 | C4 | H1 | 154.3° | 153.9° |
| C15 | C20 | C19 | H12 | 178.7° | 180.0° |
| C20 | C15 | C16 | H14 | 176.6° | 179.7° |
| O | C1 | C2 | H6 | 95.6° | 115.0° |
| O | C1 | C2 | H7 | 23.3° | 125.0° |
| O | C1 | N | H8 | 177.2° | 180.0° |
| C16 | C17 | CL | C18 | 177.7° | 179.7° |
| C16 | C17 | C18 | C19 | 1.0° | 0.3° |
| C16 | C17 | C18 | H13 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 176.4° | 179.6° |
| C21 | C20 | C19 | H12 | 3.7° | 0.5° |
| O2 | C21 | C20 | C19 | 9.1° | 17.7° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H13 | 179.1° | 179.8° |
| CL | C17 | C18 | C19 | 178.6° | 180.0° |
| CL | C17 | C18 | H13 | 1.3° | 0.2° |
| CL | C17 | C16 | H14 | 3.5° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.8° |
| C17 | C18 | C19 | H12 | 179.1° | 179.9° |
| C18 | C17 | C16 | H14 | 178.8° | 179.7° |
| H1 | C4 | C3 | H15 | 69.1° | 50.8° |
| H1 | C4 | C3 | H16 | 50.6° | 68.3° |
| H5 | C13 | C12 | H18 | 0.7° | 0.1° |
| H8 | N | C | H9 | 0.0° | 0.0° |
| H8 | N | C | H10 | 120.0° | 120.0° |
| H8 | N | C | H11 | 120.0° | 120.1° |
| H9 | C | H10 | H11 | 119.9° | 120.1° |
| H12 | C19 | C18 | H13 | 0.9° | 0.3° |
