QJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N | sing | 1.31Å | 1.33Å | Aromatic |
| C4 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.38Å | |
| C1 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| N | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | C17 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.8° | 119.6° |
| C3 | C2 | C1 | 120.4° | 121.0° |
| C2 | C3 | H12 | 119.6° | 120.3° |
| C3 | C2 | H13 | 119.8° | 119.5° |
| C3 | C4 | C5 | 123.2° | 121.9° |
| C3 | C4 | C18 | 118.9° | 119.4° |
| C4 | C3 | H12 | 119.6° | 120.1° |
| C2 | C1 | O | 120.9° | 119.6° |
| C2 | C1 | C19 | 120.7° | 120.9° |
| C1 | C2 | H13 | 119.8° | 119.5° |
| C | O | C1 | 119.0° | 117.0° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| C4 | C5 | N | 124.1° | 120.2° |
| C5 | C4 | C18 | 117.9° | 118.7° |
| C4 | C5 | H2 | 117.9° | 119.9° |
| C5 | N | C6 | 117.5° | 122.9° |
| N | C5 | H2 | 118.0° | 119.9° |
| C4 | C18 | C19 | 118.7° | 119.6° |
| C4 | C18 | C7 | 118.0° | 118.2° |
| O | C1 | C19 | 118.4° | 119.5° |
| C1 | C19 | C18 | 120.4° | 119.5° |
| C1 | C19 | H14 | 119.8° | 120.3° |
| N | C6 | C7 | 125.2° | 121.6° |
| N | C6 | H3 | 117.4° | 119.2° |
| C19 | C18 | C7 | 123.3° | 122.2° |
| C18 | C19 | H14 | 119.8° | 120.2° |
| C18 | C7 | C6 | 117.3° | 118.4° |
| C18 | C7 | N1 | 117.8° | 120.7° |
| C6 | C7 | N1 | 124.6° | 120.8° |
| C7 | C6 | H3 | 117.4° | 119.2° |
| C7 | N1 | C8 | 128.1° | 120.0° |
| C7 | N1 | H1 | 116.0° | 120.0° |
| N1 | C8 | C9 | 114.7° | 120.0° |
| N1 | C8 | O1 | 123.1° | 120.0° |
| C8 | N1 | H1 | 115.9° | 120.1° |
| C9 | C8 | O1 | 122.0° | 120.0° |
| C8 | C9 | C10 | 109.1° | 109.5° |
| C8 | C9 | C17 | 106.2° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.4° |
| C10 | C9 | C17 | 114.5° | 109.7° |
| C9 | C10 | C11 | 112.2° | 108.3° |
| C9 | C10 | H4 | 108.8° | 109.7° |
| C9 | C10 | H5 | 108.8° | 109.7° |
| C10 | C9 | H11 | 108.7° | 109.4° |
| C9 | C17 | C16 | 122.3° | 118.8° |
| C9 | C17 | C12 | 119.5° | 121.4° |
| C17 | C9 | H11 | 109.2° | 109.3° |
| C10 | C11 | O2 | 113.0° | 108.4° |
| C11 | C10 | H4 | 108.8° | 109.7° |
| C11 | C10 | H5 | 108.8° | 109.7° |
| C10 | C11 | H9 | 108.6° | 109.7° |
| C10 | C11 | H10 | 108.6° | 109.7° |
| C16 | C17 | C12 | 118.3° | 119.9° |
| C17 | C16 | C15 | 119.7° | 120.3° |
| C17 | C16 | H8 | 120.2° | 119.8° |
| C17 | C12 | O2 | 122.0° | 121.8° |
| C17 | C12 | C13 | 121.6° | 119.7° |
| C11 | O2 | C12 | 112.3° | 117.9° |
| O2 | C11 | H9 | 108.6° | 109.7° |
| O2 | C11 | H10 | 108.6° | 109.7° |
| C16 | C15 | CL | 118.9° | 120.0° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C15 | C16 | H8 | 120.1° | 119.9° |
| O2 | C12 | C13 | 116.4° | 118.5° |
| C12 | C13 | C14 | 119.5° | 120.2° |
| C12 | C13 | H6 | 120.2° | 119.9° |
| CL | C15 | C14 | 119.1° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H7 | 120.4° | 120.0° |
| C14 | C13 | H6 | 120.3° | 119.9° |
| C13 | C14 | H7 | 120.3° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.7° |
| H9 | C11 | H10 | 109.5° | 109.7° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C2 | C3 | C4 | C18 | 0.7° | 0.0° |
| C3 | C2 | C1 | O | 178.5° | 180.0° |
| C3 | C2 | C1 | C19 | 1.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C3 | C4 | C5 | C18 | 179.1° | 179.7° |
| C3 | C4 | C5 | N | 178.8° | 179.7° |
| C3 | C4 | C18 | C19 | 1.8° | 0.3° |
| C3 | C4 | C18 | C7 | 177.0° | 179.7° |
| C3 | C4 | C5 | H2 | 1.2° | 0.3° |
| C4 | C3 | C2 | H13 | 179.3° | 180.0° |
| C2 | C1 | O | C | 0.7° | 0.0° |
| C2 | C1 | O | C19 | 179.6° | 179.7° |
| C2 | C1 | C19 | C18 | 0.1° | 0.5° |
| C1 | C2 | C3 | H12 | 179.3° | 179.9° |
| C2 | C1 | C19 | H14 | 179.9° | 179.9° |
| C | O | C1 | C19 | 179.7° | 179.7° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 120.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| C4 | C5 | N | H2 | 180.0° | 180.0° |
| C4 | C5 | N | C6 | 0.9° | 0.0° |
| C5 | C4 | C18 | C19 | 179.1° | 179.9° |
| C5 | C4 | C18 | C7 | 2.1° | 0.0° |
| C5 | C4 | C3 | H12 | 0.2° | 0.3° |
| N | C5 | C4 | C18 | 0.3° | 0.0° |
| C5 | N | C6 | C7 | 0.1° | 0.0° |
| C5 | N | C6 | H3 | 180.0° | 179.9° |
| C4 | C18 | C19 | C1 | 1.5° | 0.5° |
| C4 | C18 | C19 | C7 | 178.7° | 180.0° |
| C4 | C18 | C7 | C6 | 2.8° | 0.0° |
| C4 | C18 | C7 | N1 | 170.5° | 180.0° |
| C18 | C4 | C5 | H2 | 179.7° | 180.0° |
| C18 | C4 | C3 | H12 | 179.3° | 179.9° |
| C4 | C18 | C19 | H14 | 178.5° | 179.9° |
| O | C1 | C19 | C18 | 179.7° | 179.8° |
| O | C1 | C2 | H13 | 1.5° | 0.0° |
| O | C1 | C19 | H14 | 0.3° | 0.2° |
| C1 | O | C | H15 | 180.0° | 180.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | C19 | C18 | H14 | 180.0° | 179.6° |
| C1 | C19 | C18 | C7 | 177.2° | 179.4° |
| C19 | C1 | C2 | H13 | 179.0° | 179.8° |
| N | C6 | C7 | C18 | 1.8° | 0.0° |
| N | C6 | C7 | H3 | 180.0° | 179.9° |
| N | C6 | C7 | N1 | 171.0° | 180.0° |
| C6 | N | C5 | H2 | 179.1° | 180.0° |
| C19 | C18 | C7 | C6 | 178.5° | 180.0° |
| C19 | C18 | C7 | N1 | 8.2° | 0.1° |
| C18 | C7 | C6 | N1 | 172.9° | 180.0° |
| C18 | C7 | N1 | C8 | 96.2° | 159.6° |
| C18 | C7 | N1 | H1 | 83.8° | 20.2° |
| C18 | C7 | C6 | H3 | 178.1° | 180.0° |
| C7 | C18 | C19 | H14 | 2.8° | 0.1° |
| C6 | C7 | N1 | C8 | 76.6° | 20.4° |
| C6 | C7 | N1 | H1 | 103.4° | 159.8° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 166.7° | 178.5° |
| C7 | N1 | C8 | O1 | 10.3° | 1.4° |
| N1 | C7 | C6 | H3 | 9.0° | 0.1° |
| N1 | C8 | C9 | O1 | 177.0° | 180.0° |
| N1 | C8 | C9 | C10 | 85.2° | 159.6° |
| N1 | C8 | C9 | C17 | 151.0° | 80.1° |
| N1 | C8 | C9 | H11 | 33.4° | 39.7° |
| C8 | C9 | C10 | C17 | 118.8° | 120.1° |
| C8 | C9 | C10 | H11 | 118.8° | 119.9° |
| C8 | C9 | C17 | H11 | 117.5° | 119.9° |
| C8 | C9 | C10 | C11 | 126.3° | 168.3° |
| C8 | C9 | C17 | C16 | 76.7° | 42.2° |
| C8 | C9 | C17 | C12 | 103.0° | 138.0° |
| C9 | C8 | N1 | H1 | 13.3° | 1.3° |
| C8 | C9 | C10 | H4 | 5.9° | 71.9° |
| C8 | C9 | C10 | H5 | 113.3° | 48.6° |
| O1 | C8 | C9 | C10 | 91.8° | 20.4° |
| O1 | C8 | C9 | C17 | 32.1° | 99.9° |
| O1 | C8 | N1 | H1 | 169.7° | 178.8° |
| O1 | C8 | C9 | H11 | 149.6° | 140.3° |
| C10 | C9 | C17 | H11 | 122.1° | 120.0° |
| C9 | C10 | C11 | H4 | 120.4° | 119.7° |
| C9 | C10 | C11 | H5 | 120.4° | 119.7° |
| C10 | C9 | C17 | C16 | 162.9° | 162.3° |
| C10 | C9 | C17 | C12 | 17.4° | 17.8° |
| C9 | C10 | C11 | O2 | 45.4° | 64.7° |
| C9 | C10 | H4 | H5 | 118.7° | 120.5° |
| C9 | C10 | C11 | H9 | 165.9° | 175.6° |
| C9 | C10 | C11 | H10 | 75.1° | 55.0° |
| C17 | C9 | C10 | C11 | 7.5° | 48.2° |
| C9 | C17 | C16 | C12 | 179.8° | 179.8° |
| C9 | C17 | C16 | C15 | 178.3° | 179.7° |
| C9 | C17 | C12 | O2 | 4.3° | 0.5° |
| C9 | C17 | C12 | C13 | 179.3° | 179.5° |
| C17 | C9 | C10 | H4 | 112.9° | 168.0° |
| C17 | C9 | C10 | H5 | 127.9° | 71.5° |
| C9 | C17 | C16 | H8 | 1.6° | 0.4° |
| C10 | C11 | O2 | H9 | 120.5° | 119.7° |
| C10 | C11 | O2 | H10 | 120.5° | 119.7° |
| C10 | C11 | O2 | C12 | 60.4° | 49.2° |
| C11 | C10 | H4 | H5 | 118.8° | 120.6° |
| C10 | C11 | H9 | H10 | 118.4° | 120.5° |
| C11 | C10 | C9 | H11 | 114.9° | 71.8° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C12 | O2 | 176.0° | 179.6° |
| C16 | C17 | C12 | C13 | 0.5° | 0.3° |
| C17 | C16 | C15 | CL | 172.0° | 180.0° |
| C17 | C16 | C15 | C14 | 2.2° | 0.1° |
| C16 | C17 | C9 | H11 | 40.8° | 77.7° |
| C17 | C12 | O2 | C11 | 35.0° | 17.2° |
| C12 | C17 | C16 | C15 | 1.4° | 0.1° |
| C17 | C12 | O2 | C13 | 176.6° | 180.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | H6 | 179.8° | 179.7° |
| C12 | C17 | C16 | H8 | 178.6° | 179.8° |
| C12 | C17 | C9 | H11 | 139.5° | 102.2° |
| C11 | O2 | C12 | C13 | 141.6° | 162.8° |
| O2 | C11 | C10 | H4 | 75.0° | 175.6° |
| O2 | C11 | C10 | H5 | 165.8° | 55.0° |
| O2 | C11 | H9 | H10 | 118.4° | 120.5° |
| C16 | C15 | CL | C14 | 174.4° | 179.9° |
| C16 | C15 | C14 | C13 | 2.0° | 0.2° |
| C16 | C15 | C14 | H7 | 178.0° | 179.8° |
| O2 | C12 | C13 | C14 | 176.4° | 179.7° |
| O2 | C12 | C13 | H6 | 3.6° | 0.3° |
| C12 | O2 | C11 | H9 | 179.1° | 168.9° |
| C12 | O2 | C11 | H10 | 60.1° | 70.5° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 179.0° | 180.0° |
| CL | C15 | C14 | C13 | 172.3° | 180.0° |
| CL | C15 | C14 | H7 | 7.8° | 0.1° |
| CL | C15 | C16 | H8 | 8.0° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.1° | 180.0° |
| C14 | C15 | C16 | H8 | 177.8° | 180.0° |
| H4 | C10 | C11 | H9 | 45.5° | 55.8° |
| H4 | C10 | C11 | H10 | 164.5° | 64.7° |
| H4 | C10 | C9 | H11 | 124.7° | 48.0° |
| H5 | C10 | C11 | H9 | 73.7° | 64.7° |
| H5 | C10 | C11 | H10 | 45.3° | 174.7° |
| H5 | C10 | C9 | H11 | 5.5° | 168.5° |
| H6 | C13 | C14 | H7 | 0.9° | 0.0° |
| H12 | C3 | C2 | H13 | 0.7° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
