234
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.50Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O12 | sing | 1.34Å | 1.39Å | Aromatic |
| C7 | C15 | doub | 1.37Å | 1.35Å | Aromatic |
| O12 | N13 | sing | 1.21Å | 1.41Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.46Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.52Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O1 | sing | 1.35Å | 1.22Å | |
| C16 | O2 | doub | 1.21Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C8 | C41 | doub | 1.33Å | 1.36Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | doub | 1.39Å | 1.45Å | Aromatic |
| C32 | C37 | sing | 1.40Å | 1.46Å | Aromatic |
| C32 | O3 | sing | 1.36Å | 1.44Å | |
| C33 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | sing | 1.39Å | 1.42Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | C37 | doub | 1.40Å | 1.44Å | Aromatic |
| C36 | O14 | sing | 1.36Å | 1.39Å | |
| C37 | C38 | sing | 1.47Å | 1.50Å | |
| C38 | O11 | doub | 1.22Å | 1.22Å | |
| C38 | O4 | sing | 1.35Å | 1.34Å | |
| O4 | C39 | sing | 1.45Å | 1.44Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| C39 | H393 | sing | 1.09Å | 1.11Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | C40 | sing | 1.43Å | 1.42Å | |
| C40 | C41 | sing | 1.51Å | 1.50Å | |
| C40 | H401 | sing | 1.09Å | 1.11Å | |
| C40 | H402 | sing | 1.09Å | 1.12Å | |
| C41 | H41 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 120.1° |
| C2 | C1 | F1 | 121.3° | 120.0° |
| C1 | C2 | C3 | 117.6° | 119.8° |
| C1 | C2 | C7 | 125.3° | 120.1° |
| C6 | C1 | F1 | 117.1° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.3° |
| C1 | C6 | H6 | 120.5° | 119.8° |
| C3 | C2 | C7 | 117.0° | 120.1° |
| C2 | C3 | C4 | 121.8° | 119.8° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C2 | C7 | O12 | 121.3° | 126.8° |
| C2 | C7 | C15 | 127.5° | 126.8° |
| C4 | C3 | H3 | 119.0° | 120.1° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | C8 | 122.0° | 120.1° |
| C5 | C4 | C8 | 118.8° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C4 | C8 | C41 | 125.3° | 120.1° |
| C4 | C8 | H8 | 122.3° | 120.0° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| O12 | C7 | C15 | 111.1° | 106.3° |
| C7 | O12 | N13 | 106.4° | 111.8° |
| C7 | C15 | C14 | 106.0° | 103.8° |
| C7 | C15 | H15 | 124.2° | 128.1° |
| O12 | N13 | C14 | 109.1° | 111.7° |
| N13 | C14 | C15 | 107.4° | 106.3° |
| N13 | C14 | C16 | 127.5° | 126.9° |
| C15 | C14 | C16 | 125.0° | 126.8° |
| C14 | C15 | H15 | 129.9° | 128.1° |
| C14 | C16 | O1 | 119.8° | 120.0° |
| C14 | C16 | O2 | 115.5° | 120.1° |
| O1 | C16 | O2 | 124.7° | 120.0° |
| C16 | O1 | HO1 | 119.8° | 120.0° |
| C41 | C8 | H8 | 112.4° | 119.9° |
| C8 | C41 | C40 | 123.5° | 120.1° |
| C8 | C41 | H41 | 113.1° | 120.0° |
| C33 | C32 | C37 | 118.1° | 119.8° |
| C33 | C32 | O3 | 122.5° | 120.1° |
| C32 | C33 | C34 | 121.5° | 120.2° |
| C32 | C33 | H33 | 120.2° | 119.8° |
| C37 | C32 | O3 | 119.5° | 120.1° |
| C32 | C37 | C36 | 119.3° | 119.5° |
| C32 | C37 | C38 | 122.4° | 120.3° |
| C32 | O3 | C40 | 118.1° | 106.8° |
| C34 | C33 | H33 | 118.3° | 120.0° |
| C33 | C34 | C35 | 119.8° | 120.6° |
| C33 | C34 | H34 | 120.3° | 119.7° |
| C35 | C34 | H34 | 119.9° | 119.7° |
| C34 | C35 | C36 | 120.9° | 120.2° |
| C34 | C35 | H35 | 119.3° | 119.9° |
| C36 | C35 | H35 | 119.7° | 119.9° |
| C35 | C36 | C37 | 120.4° | 119.8° |
| C35 | C36 | O14 | 116.3° | 120.1° |
| C37 | C36 | O14 | 123.3° | 120.1° |
| C36 | C37 | C38 | 118.4° | 120.2° |
| C36 | O14 | H14 | 116.3° | 106.8° |
| C37 | C38 | O11 | 120.7° | 120.0° |
| C37 | C38 | O4 | 115.8° | 120.0° |
| O11 | C38 | O4 | 123.5° | 120.0° |
| C38 | O4 | C39 | 118.3° | 120.0° |
| O4 | C39 | H391 | 109.0° | 109.4° |
| O4 | C39 | H392 | 118.3° | 109.5° |
| O4 | C39 | H393 | 109.0° | 109.5° |
| H391 | C39 | H392 | 109.0° | 109.5° |
| H391 | C39 | H393 | 101.1° | 109.5° |
| H392 | C39 | H393 | 109.0° | 109.5° |
| O3 | C40 | C41 | 108.9° | 109.5° |
| O3 | C40 | H401 | 112.4° | 109.5° |
| O3 | C40 | H402 | 112.5° | 109.5° |
| C41 | C40 | H401 | 112.5° | 109.4° |
| C41 | C40 | H402 | 112.4° | 109.4° |
| C40 | C41 | H41 | 123.5° | 120.0° |
| H401 | C40 | H402 | 98.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | F1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C1 | C2 | C7 | O12 | 178.8° | 119.9° |
| C1 | C2 | C7 | C15 | 1.0° | 60.2° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | C7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| F1 | C1 | C2 | C3 | 179.7° | 179.8° |
| F1 | C1 | C2 | C7 | 0.0° | 0.0° |
| F1 | C1 | C6 | C5 | 179.9° | 180.0° |
| F1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | C8 | 179.8° | 179.7° |
| C3 | C2 | C7 | O12 | 1.0° | 59.8° |
| C3 | C2 | C7 | C15 | 179.3° | 120.0° |
| C7 | C2 | C3 | C4 | 179.9° | 179.7° |
| C7 | C2 | C3 | H3 | 0.1° | 0.3° |
| C2 | C7 | O12 | C15 | 179.8° | 179.9° |
| C2 | C7 | O12 | N13 | 179.6° | 180.0° |
| C2 | C7 | C15 | C14 | 179.7° | 179.9° |
| C2 | C7 | C15 | H15 | 0.3° | 0.0° |
| C3 | C4 | C5 | C8 | 179.9° | 179.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C3 | C4 | C8 | C41 | 0.2° | 179.7° |
| C3 | C4 | C8 | H8 | 179.8° | 0.3° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C8 | 0.2° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C4 | C8 | C41 | 179.7° | 0.1° |
| C5 | C4 | C8 | H8 | 0.3° | 179.9° |
| C8 | C4 | C5 | C6 | 179.7° | 180.0° |
| C8 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C8 | C41 | H8 | 180.0° | 180.0° |
| C4 | C8 | C41 | C40 | 179.6° | 180.0° |
| C4 | C8 | C41 | H41 | 0.4° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C7 | O12 | N13 | C14 | 0.1° | 0.1° |
| O12 | C7 | C15 | C14 | 0.1° | 0.2° |
| O12 | C7 | C15 | H15 | 179.9° | 179.9° |
| C15 | C7 | O12 | N13 | 0.1° | 0.1° |
| C7 | C15 | C14 | N13 | 0.0° | 0.3° |
| C7 | C15 | C14 | H15 | 180.0° | 179.8° |
| C7 | C15 | C14 | C16 | 180.0° | 179.9° |
| O12 | N13 | C14 | C15 | 0.1° | 0.2° |
| O12 | N13 | C14 | C16 | 179.9° | 180.0° |
| N13 | C14 | C15 | C16 | 180.0° | 179.8° |
| N13 | C14 | C15 | H15 | 180.0° | 179.9° |
| N13 | C14 | C16 | O1 | 130.6° | 0.0° |
| N13 | C14 | C16 | O2 | 49.2° | 179.9° |
| C15 | C14 | C16 | O1 | 49.5° | 179.7° |
| C15 | C14 | C16 | O2 | 130.7° | 0.3° |
| C16 | C14 | C15 | H15 | 0.0° | 0.1° |
| C14 | C16 | O1 | O2 | 179.8° | 180.0° |
| C14 | C16 | O1 | HO1 | 180.0° | 180.0° |
| O2 | C16 | O1 | HO1 | 0.2° | 0.1° |
| C8 | C41 | C40 | O3 | 151.1° | 120.0° |
| C8 | C41 | C40 | H41 | 180.0° | 179.9° |
| C8 | C41 | C40 | H401 | 83.6° | 0.0° |
| C8 | C41 | C40 | H402 | 25.8° | 120.0° |
| H8 | C8 | C41 | C40 | 0.4° | 0.0° |
| H8 | C8 | C41 | H41 | 179.6° | 179.9° |
| C33 | C32 | C37 | O3 | 179.7° | 179.5° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | C35 | 0.1° | 0.3° |
| C32 | C33 | C34 | H34 | 179.9° | 179.8° |
| C33 | C32 | C37 | C36 | 0.4° | 0.5° |
| C33 | C32 | C37 | C38 | 179.7° | 179.7° |
| C33 | C32 | O3 | C40 | 23.4° | 0.0° |
| C37 | C32 | C33 | C34 | 0.3° | 0.5° |
| C37 | C32 | C33 | H33 | 179.7° | 179.7° |
| C32 | C37 | C36 | C35 | 0.4° | 0.3° |
| C32 | C37 | C36 | C38 | 179.9° | 179.8° |
| C32 | C37 | C36 | O14 | 179.9° | 179.7° |
| C32 | C37 | C38 | O11 | 119.8° | 90.2° |
| C32 | C37 | C38 | O4 | 60.1° | 89.7° |
| C37 | C32 | O3 | C40 | 156.9° | 179.5° |
| O3 | C32 | C33 | C34 | 180.0° | 180.0° |
| O3 | C32 | C33 | H33 | 0.0° | 0.3° |
| O3 | C32 | C37 | C36 | 179.8° | 180.0° |
| O3 | C32 | C37 | C38 | 0.0° | 0.3° |
| C32 | O3 | C40 | C41 | 179.6° | 180.0° |
| C32 | O3 | C40 | H401 | 55.2° | 60.0° |
| C32 | O3 | C40 | H402 | 54.3° | 60.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.0° | 0.0° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| H33 | C33 | C34 | C35 | 179.9° | 180.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.2° | 0.0° |
| C34 | C35 | C36 | O14 | 179.9° | 180.0° |
| H34 | C34 | C35 | C36 | 180.0° | 180.0° |
| H34 | C34 | C35 | H35 | 0.0° | 0.0° |
| C35 | C36 | C37 | O14 | 179.7° | 180.0° |
| C35 | C36 | C37 | C38 | 179.8° | 179.9° |
| C35 | C36 | O14 | H14 | 180.0° | 90.0° |
| H35 | C35 | C36 | C37 | 179.8° | 180.0° |
| H35 | C35 | C36 | O14 | 0.1° | 0.0° |
| C36 | C37 | C38 | O11 | 60.4° | 90.0° |
| C36 | C37 | C38 | O4 | 119.7° | 90.0° |
| C37 | C36 | O14 | H14 | 0.3° | 90.0° |
| O14 | C36 | C37 | C38 | 0.0° | 0.0° |
| C37 | C38 | O11 | O4 | 179.9° | 180.0° |
| C37 | C38 | O4 | C39 | 179.8° | 180.0° |
| O11 | C38 | O4 | C39 | 0.0° | 0.0° |
| C38 | O4 | C39 | H391 | 54.7° | 180.0° |
| C38 | O4 | C39 | H392 | 180.0° | 60.0° |
| C38 | O4 | C39 | H393 | 54.7° | 60.0° |
| O4 | C39 | H391 | H392 | 130.5° | 120.0° |
| O4 | C39 | H391 | H393 | 114.7° | 120.0° |
| O4 | C39 | H392 | H393 | 125.3° | 120.0° |
| H391 | C39 | H392 | H393 | 109.5° | 120.0° |
| O3 | C40 | C41 | H401 | 125.3° | 120.0° |
| O3 | C40 | C41 | H402 | 125.3° | 120.0° |
| O3 | C40 | H401 | H402 | 118.4° | 120.0° |
| O3 | C40 | C41 | H41 | 28.9° | 60.0° |
| C41 | C40 | H401 | H402 | 118.3° | 119.9° |
| H401 | C40 | C41 | H41 | 96.3° | 180.0° |
| H402 | C40 | C41 | H41 | 154.2° | 60.1° |
