44B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F35 | C34 | sing | 1.40Å | 1.34Å | |
| C34 | F37 | sing | 1.40Å | 1.34Å | |
| C34 | F36 | sing | 1.40Å | 1.31Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | O42 | sing | 1.43Å | 1.45Å | |
| C33 | C38 | sing | 1.53Å | 1.59Å | |
| C33 | C26 | sing | 1.51Å | 1.55Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| C38 | F39 | sing | 1.40Å | 1.34Å | |
| C38 | F40 | sing | 1.40Å | 1.34Å | |
| C38 | F41 | sing | 1.40Å | 1.35Å | |
| C26 | C27 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C23 | N15 | sing | 1.40Å | 1.49Å | |
| N15 | C16 | sing | 1.46Å | 1.49Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C16 | C19 | sing | 1.53Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | F22 | sing | 1.40Å | 1.34Å | |
| C19 | F21 | sing | 1.40Å | 1.34Å | |
| C19 | F20 | sing | 1.40Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F35 | C34 | F37 | 105.8° | 109.5° |
| F35 | C34 | F36 | 105.7° | 109.5° |
| F35 | C34 | C33 | 115.5° | 109.4° |
| F37 | C34 | F36 | 108.7° | 109.5° |
| F37 | C34 | C33 | 112.4° | 109.4° |
| F36 | C34 | C33 | 108.4° | 109.5° |
| C34 | C33 | O42 | 109.7° | 109.4° |
| C34 | C33 | C38 | 108.7° | 109.5° |
| C34 | C33 | C26 | 110.3° | 109.5° |
| O42 | C33 | C38 | 107.2° | 109.5° |
| O42 | C33 | C26 | 114.0° | 109.4° |
| C33 | O42 | H42 | 109.7° | 106.8° |
| C38 | C33 | C26 | 106.6° | 109.5° |
| C33 | C38 | F39 | 114.2° | 109.5° |
| C33 | C38 | F40 | 109.3° | 109.5° |
| C33 | C38 | F41 | 116.2° | 109.5° |
| C33 | C26 | C27 | 124.8° | 119.9° |
| C33 | C26 | C25 | 117.5° | 119.9° |
| F39 | C38 | F40 | 104.2° | 109.5° |
| F39 | C38 | F41 | 104.7° | 109.4° |
| F40 | C38 | F41 | 107.4° | 109.4° |
| C27 | C26 | C25 | 117.7° | 120.1° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C26 | C27 | H27 | 120.4° | 120.0° |
| C26 | C25 | C24 | 121.0° | 120.1° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C28 | C27 | H27 | 118.7° | 120.0° |
| C27 | C28 | C23 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C23 | C28 | H28 | 119.9° | 120.0° |
| C28 | C23 | C24 | 119.1° | 119.8° |
| C28 | C23 | N15 | 122.3° | 120.1° |
| C24 | C25 | H25 | 119.2° | 120.0° |
| C25 | C24 | C23 | 121.1° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C24 | C23 | N15 | 118.6° | 120.1° |
| C23 | N15 | C16 | 115.9° | 120.0° |
| C23 | N15 | H15 | 109.9° | 119.9° |
| C16 | N15 | H15 | 109.9° | 120.0° |
| N15 | C16 | C19 | 105.5° | 109.5° |
| N15 | C16 | H161 | 113.7° | 109.5° |
| N15 | C16 | H162 | 113.7° | 109.4° |
| C19 | C16 | H161 | 113.7° | 109.5° |
| C19 | C16 | H162 | 113.7° | 109.5° |
| C16 | C19 | F22 | 108.9° | 109.5° |
| C16 | C19 | F21 | 114.3° | 109.5° |
| C16 | C19 | F20 | 108.4° | 109.5° |
| H161 | C16 | H162 | 96.7° | 109.4° |
| F22 | C19 | F21 | 105.9° | 109.5° |
| F22 | C19 | F20 | 114.2° | 109.4° |
| F21 | C19 | F20 | 105.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F35 | C34 | F37 | F36 | 113.1° | 120.0° |
| F35 | C34 | F37 | C33 | 126.9° | 119.9° |
| F35 | C34 | F36 | C33 | 124.4° | 120.0° |
| F35 | C34 | C33 | O42 | 162.4° | 54.8° |
| F35 | C34 | C33 | C38 | 45.4° | 65.2° |
| F35 | C34 | C33 | C26 | 71.1° | 174.8° |
| F37 | C34 | F36 | C33 | 122.5° | 120.0° |
| F37 | C34 | C33 | O42 | 76.1° | 174.8° |
| F37 | C34 | C33 | C38 | 166.9° | 54.8° |
| F37 | C34 | C33 | C26 | 50.4° | 65.3° |
| F36 | C34 | C33 | O42 | 44.1° | 65.2° |
| F36 | C34 | C33 | C38 | 72.9° | 174.8° |
| F36 | C34 | C33 | C26 | 170.6° | 54.8° |
| C34 | C33 | O42 | C38 | 117.9° | 120.0° |
| C34 | C33 | O42 | C26 | 124.3° | 120.0° |
| C34 | C33 | C38 | C26 | 118.9° | 120.0° |
| C34 | C33 | O42 | H42 | 180.0° | 60.0° |
| C34 | C33 | C38 | F39 | 60.1° | 60.0° |
| C34 | C33 | C38 | F40 | 176.4° | 60.0° |
| C34 | C33 | C38 | F41 | 62.0° | 180.0° |
| C34 | C33 | C26 | C27 | 46.7° | 57.2° |
| C34 | C33 | C26 | C25 | 136.0° | 122.6° |
| O42 | C33 | C38 | C26 | 122.5° | 120.0° |
| O42 | C33 | C38 | F39 | 178.6° | 180.0° |
| O42 | C33 | C38 | F40 | 65.1° | 60.0° |
| O42 | C33 | C38 | F41 | 56.5° | 60.0° |
| O42 | C33 | C26 | C27 | 170.7° | 177.1° |
| O42 | C33 | C26 | C25 | 12.0° | 2.7° |
| C38 | C33 | O42 | H42 | 62.1° | 179.9° |
| C33 | C38 | F39 | F40 | 119.2° | 120.0° |
| C33 | C38 | F39 | F41 | 128.2° | 120.0° |
| C33 | C38 | F40 | F41 | 126.8° | 120.1° |
| C38 | C33 | C26 | C27 | 71.2° | 62.9° |
| C38 | C33 | C26 | C25 | 106.1° | 117.3° |
| C26 | C33 | O42 | H42 | 55.6° | 59.9° |
| C26 | C33 | C38 | F39 | 58.9° | 60.0° |
| C26 | C33 | C38 | F40 | 57.4° | 180.0° |
| C26 | C33 | C38 | F41 | 179.0° | 60.0° |
| C33 | C26 | C27 | C25 | 177.3° | 179.8° |
| C33 | C26 | C27 | C28 | 178.0° | 179.8° |
| C33 | C26 | C27 | H27 | 2.0° | 0.2° |
| C33 | C26 | C25 | C24 | 178.6° | 180.0° |
| C33 | C26 | C25 | H25 | 1.4° | 0.0° |
| F39 | C38 | F40 | F41 | 110.7° | 120.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.6° |
| C26 | C27 | C28 | C23 | 0.5° | 0.5° |
| C26 | C27 | C28 | H28 | 179.5° | 179.7° |
| C27 | C26 | C25 | C24 | 1.2° | 0.2° |
| C27 | C26 | C25 | H25 | 178.9° | 179.8° |
| C25 | C26 | C27 | C28 | 0.8° | 0.5° |
| C25 | C26 | C27 | H27 | 179.2° | 179.9° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| C27 | C28 | C23 | H28 | 180.0° | 179.8° |
| C27 | C28 | C23 | C24 | 1.4° | 0.3° |
| C27 | C28 | C23 | N15 | 178.8° | 179.7° |
| H27 | C27 | C28 | C23 | 179.5° | 179.9° |
| H27 | C27 | C28 | H28 | 0.5° | 0.1° |
| C28 | C23 | C24 | C25 | 1.0° | 0.0° |
| C28 | C23 | C24 | N15 | 177.5° | 180.0° |
| C28 | C23 | C24 | H24 | 179.0° | 180.0° |
| C28 | C23 | N15 | C16 | 39.8° | 0.0° |
| C28 | C23 | N15 | H15 | 85.5° | 180.0° |
| H28 | C28 | C23 | C24 | 178.6° | 179.9° |
| H28 | C28 | C23 | N15 | 1.2° | 0.1° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | N15 | 178.5° | 180.0° |
| H25 | C25 | C24 | C23 | 179.7° | 180.0° |
| H25 | C25 | C24 | H24 | 0.3° | 0.1° |
| C24 | C23 | N15 | C16 | 142.8° | 180.0° |
| C24 | C23 | N15 | H15 | 92.0° | 0.0° |
| H24 | C24 | C23 | N15 | 1.5° | 0.0° |
| C23 | N15 | C16 | H15 | 125.2° | 180.0° |
| C23 | N15 | C16 | C19 | 96.7° | 180.0° |
| C23 | N15 | C16 | H161 | 28.6° | 59.9° |
| C23 | N15 | C16 | H162 | 138.0° | 60.0° |
| N15 | C16 | C19 | H161 | 125.3° | 120.1° |
| N15 | C16 | C19 | H162 | 125.3° | 119.9° |
| N15 | C16 | H161 | H162 | 119.6° | 119.9° |
| N15 | C16 | C19 | F22 | 163.0° | 180.0° |
| N15 | C16 | C19 | F21 | 44.8° | 60.0° |
| N15 | C16 | C19 | F20 | 72.2° | 60.0° |
| H15 | N15 | C16 | C19 | 138.1° | 0.0° |
| H15 | N15 | C16 | H161 | 96.7° | 120.0° |
| H15 | N15 | C16 | H162 | 12.8° | 120.0° |
| C19 | C16 | H161 | H162 | 119.6° | 120.0° |
| C16 | C19 | F22 | F21 | 123.4° | 120.0° |
| C16 | C19 | F22 | F20 | 121.3° | 120.0° |
| C16 | C19 | F21 | F20 | 118.8° | 120.0° |
| H161 | C16 | C19 | F22 | 71.8° | 60.0° |
| H161 | C16 | C19 | F21 | 170.0° | 60.0° |
| H161 | C16 | C19 | F20 | 53.1° | 179.9° |
| H162 | C16 | C19 | F22 | 37.7° | 60.0° |
| H162 | C16 | C19 | F21 | 80.5° | 180.0° |
| H162 | C16 | C19 | F20 | 162.6° | 59.9° |
| F22 | C19 | F21 | F20 | 121.3° | 120.0° |
