MSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C9 | doub | 1.21Å | 1.30Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | O10 | sing | 1.34Å | 1.31Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C18 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| O12 | C13 | sing | 1.36Å | 1.39Å | |
| O12 | C8 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.53Å | |
| C3 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| F21 | C19 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | F20 | sing | 1.40Å | 1.36Å | |
| C19 | F22 | sing | 1.40Å | 1.38Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.50Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C9 | O10 | 119.8° | 120.0° |
| O11 | C9 | C8 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | C13 | 120.2° | 120.0° |
| C17 | C16 | H1 | 119.9° | 120.0° |
| C16 | C17 | H4 | 119.8° | 120.0° |
| C17 | C18 | C15 | 120.5° | 120.1° |
| C17 | C18 | H3 | 119.7° | 120.0° |
| C18 | C17 | H4 | 119.8° | 120.0° |
| C16 | C13 | O12 | 118.3° | 120.1° |
| C16 | C13 | C14 | 119.5° | 119.9° |
| C13 | C16 | H1 | 119.9° | 120.0° |
| O10 | C9 | C8 | 120.2° | 120.0° |
| C9 | O10 | H6 | 109.5° | 117.0° |
| C9 | C8 | O12 | 108.9° | 109.4° |
| C9 | C8 | C7 | 107.4° | 109.5° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C18 | C15 | C14 | 119.1° | 120.0° |
| C18 | C15 | C19 | 119.1° | 120.0° |
| C15 | C18 | H3 | 119.7° | 119.9° |
| C13 | O12 | C8 | 115.5° | 117.0° |
| O12 | C13 | C14 | 122.2° | 120.0° |
| O12 | C8 | C7 | 112.6° | 109.4° |
| O12 | C8 | H5 | 110.1° | 109.5° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C13 | C14 | H2 | 119.9° | 120.1° |
| C8 | C7 | C3 | 122.5° | 119.9° |
| C8 | C7 | C6 | 118.0° | 120.0° |
| C7 | C8 | H5 | 108.8° | 109.5° |
| C14 | C15 | C19 | 121.8° | 120.0° |
| C15 | C14 | H2 | 119.9° | 120.0° |
| C15 | C19 | F21 | 108.1° | 109.5° |
| C15 | C19 | F20 | 110.7° | 109.5° |
| C15 | C19 | F22 | 112.2° | 109.5° |
| C7 | C3 | C4 | 120.3° | 120.0° |
| C3 | C7 | C6 | 119.5° | 120.1° |
| C7 | C3 | H8 | 119.9° | 120.0° |
| C3 | C4 | C2 | 119.9° | 120.0° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H8 | 119.8° | 120.0° |
| F21 | C19 | F20 | 110.1° | 109.4° |
| F21 | C19 | F22 | 107.3° | 109.4° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C6 | H9 | 119.9° | 120.0° |
| C4 | C2 | C5 | 119.7° | 120.0° |
| C4 | C2 | CL | 120.8° | 120.0° |
| C2 | C4 | H7 | 120.1° | 120.0° |
| F20 | C19 | F22 | 108.4° | 109.5° |
| C6 | C5 | C2 | 120.3° | 120.0° |
| C5 | C6 | H9 | 119.9° | 120.0° |
| C6 | C5 | H10 | 119.8° | 120.0° |
| C5 | C2 | CL | 119.5° | 120.0° |
| C2 | C5 | H10 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C9 | O10 | C8 | 179.2° | 180.0° |
| O11 | C9 | C8 | O12 | 30.7° | 0.0° |
| O11 | C9 | C8 | C7 | 91.5° | 120.0° |
| O11 | C9 | C8 | H5 | 150.9° | 120.0° |
| O11 | C9 | O10 | H6 | 0.0° | 0.0° |
| C16 | C17 | C18 | H4 | 180.0° | 179.4° |
| C17 | C16 | C13 | H1 | 180.0° | 179.6° |
| C16 | C17 | C18 | C15 | 0.3° | 0.6° |
| C17 | C16 | C13 | O12 | 179.8° | 179.7° |
| C17 | C16 | C13 | C14 | 0.0° | 0.4° |
| C16 | C17 | C18 | H3 | 179.7° | 179.7° |
| C18 | C17 | C16 | C13 | 0.5° | 0.7° |
| C17 | C18 | C15 | H3 | 180.0° | 179.7° |
| C17 | C18 | C15 | C14 | 0.2° | 0.3° |
| C17 | C18 | C15 | C19 | 179.2° | 179.7° |
| C18 | C17 | C16 | H1 | 179.5° | 179.7° |
| C16 | C13 | O12 | C14 | 179.8° | 179.9° |
| C16 | C13 | O12 | C8 | 164.4° | 5.6° |
| C16 | C13 | C14 | C15 | 0.5° | 0.0° |
| C16 | C13 | C14 | H2 | 179.5° | 180.0° |
| C13 | C16 | C17 | H4 | 179.5° | 180.0° |
| O10 | C9 | C8 | O12 | 150.0° | 180.0° |
| O10 | C9 | C8 | C7 | 87.7° | 60.0° |
| O10 | C9 | C8 | H5 | 29.9° | 60.0° |
| C9 | C8 | O12 | C13 | 90.4° | 84.9° |
| C9 | C8 | O12 | C7 | 119.0° | 120.0° |
| C9 | C8 | O12 | H5 | 119.4° | 120.0° |
| C9 | C8 | C7 | H5 | 117.7° | 120.0° |
| C9 | C8 | C7 | C3 | 100.0° | 100.0° |
| C9 | C8 | C7 | C6 | 78.7° | 80.0° |
| C8 | C9 | O10 | H6 | 179.2° | 180.0° |
| C18 | C15 | C14 | C13 | 0.6° | 0.0° |
| C18 | C15 | C14 | C19 | 179.0° | 180.0° |
| C18 | C15 | C19 | F21 | 95.4° | 150.0° |
| C18 | C15 | C19 | F20 | 25.3° | 90.0° |
| C18 | C15 | C19 | F22 | 146.5° | 30.0° |
| C18 | C15 | C14 | H2 | 179.3° | 180.0° |
| C15 | C18 | C17 | H4 | 179.6° | 180.0° |
| C13 | O12 | C8 | C7 | 150.5° | 155.1° |
| O12 | C13 | C14 | C15 | 179.3° | 179.9° |
| O12 | C13 | C16 | H1 | 0.1° | 0.1° |
| O12 | C13 | C14 | H2 | 0.7° | 0.1° |
| C13 | O12 | C8 | H5 | 28.9° | 35.1° |
| C8 | O12 | C13 | C14 | 15.8° | 174.5° |
| O12 | C8 | C7 | H5 | 122.4° | 120.0° |
| O12 | C8 | C7 | C3 | 19.9° | 140.0° |
| O12 | C8 | C7 | C6 | 161.4° | 40.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C19 | 179.6° | 180.0° |
| C14 | C13 | C16 | H1 | 179.9° | 180.0° |
| C8 | C7 | C3 | C6 | 178.7° | 180.0° |
| C8 | C7 | C3 | C4 | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 178.9° | 179.9° |
| C8 | C7 | C3 | H8 | 0.7° | 0.1° |
| C8 | C7 | C6 | H9 | 1.2° | 0.0° |
| C14 | C15 | C19 | F21 | 83.6° | 30.0° |
| C14 | C15 | C19 | F20 | 155.8° | 89.9° |
| C14 | C15 | C19 | F22 | 34.6° | 150.0° |
| C14 | C15 | C18 | H3 | 179.8° | 180.0° |
| C15 | C19 | F21 | F20 | 121.0° | 120.0° |
| C15 | C19 | F21 | F22 | 121.2° | 120.0° |
| C15 | C19 | F20 | F22 | 123.4° | 120.1° |
| C19 | C15 | C14 | H2 | 0.4° | 0.0° |
| C19 | C15 | C18 | H3 | 0.8° | 0.0° |
| C7 | C3 | C4 | H8 | 180.0° | 180.0° |
| C7 | C3 | C4 | C2 | 0.5° | 0.0° |
| C3 | C7 | C6 | C5 | 0.1° | 0.0° |
| C3 | C7 | C8 | H5 | 142.3° | 20.1° |
| C7 | C3 | C4 | H7 | 179.5° | 180.0° |
| C3 | C7 | C6 | H9 | 179.9° | 180.0° |
| C4 | C3 | C7 | C6 | 0.6° | 0.0° |
| C3 | C4 | C2 | H7 | 180.0° | 179.9° |
| C3 | C4 | C2 | C5 | 0.1° | 0.0° |
| C3 | C4 | C2 | CL | 179.9° | 179.7° |
| F21 | C19 | F20 | F22 | 117.1° | 120.0° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 0.4° | 0.0° |
| C6 | C7 | C8 | H5 | 39.0° | 160.0° |
| C6 | C7 | C3 | H8 | 179.4° | 179.9° |
| C7 | C6 | C5 | H10 | 179.5° | 179.7° |
| C4 | C2 | C5 | C6 | 0.6° | 0.0° |
| C4 | C2 | C5 | CL | 180.0° | 179.7° |
| C2 | C4 | C3 | H8 | 179.5° | 179.9° |
| C4 | C2 | C5 | H10 | 179.4° | 179.7° |
| C6 | C5 | C2 | H10 | 180.0° | 179.7° |
| C6 | C5 | C2 | CL | 179.4° | 179.7° |
| C5 | C2 | C4 | H7 | 179.9° | 180.0° |
| C2 | C5 | C6 | H9 | 179.5° | 180.0° |
| CL | C2 | C4 | H7 | 0.1° | 0.3° |
| CL | C2 | C5 | H10 | 0.6° | 0.0° |
| H1 | C16 | C17 | H4 | 0.5° | 0.4° |
| H3 | C18 | C17 | H4 | 0.3° | 0.3° |
| H7 | C4 | C3 | H8 | 0.5° | 0.0° |
| H9 | C6 | C5 | H10 | 0.5° | 0.3° |
