85Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | F32 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.37Å | 1.35Å | |
| C8 | C17 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.42Å | 1.46Å | |
| C9 | C20 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O19 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.37Å | |
| O16 | C17 | sing | 1.35Å | 1.36Å | |
| C17 | O18 | doub | 1.22Å | 1.20Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.47Å | 1.46Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.35Å | 1.33Å | |
| C28 | C29 | sing | 1.46Å | 1.48Å | |
| C29 | O30 | doub | 1.22Å | 1.23Å | |
| C29 | O31 | sing | 1.35Å | 1.30Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.3° | 120.1° |
| C1 | C2 | C7 | 122.7° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C3 | C2 | C7 | 118.0° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | C7 | C6 | 120.6° | 119.8° |
| C2 | C7 | C8 | 122.2° | 120.1° |
| C3 | C4 | C5 | 123.7° | 120.2° |
| C3 | C4 | F32 | 118.8° | 119.9° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C5 | C4 | F32 | 117.6° | 119.9° |
| C4 | C5 | C6 | 117.5° | 120.1° |
| C4 | C5 | H5 | 121.2° | 119.9° |
| C5 | C6 | C7 | 120.8° | 119.9° |
| C6 | C5 | H5 | 121.3° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 117.2° | 120.1° |
| C7 | C6 | H6 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.7° | 121.3° |
| C7 | C8 | C17 | 116.7° | 121.3° |
| C9 | C8 | C17 | 122.3° | 117.4° |
| C8 | C9 | C10 | 118.1° | 118.1° |
| C8 | C9 | C20 | 123.1° | 121.0° |
| C8 | C17 | O16 | 117.8° | 117.8° |
| C8 | C17 | O18 | 125.9° | 121.0° |
| C10 | C9 | C20 | 118.5° | 121.0° |
| C9 | C10 | C11 | 124.1° | 120.5° |
| C9 | C10 | C15 | 118.3° | 119.8° |
| C9 | C20 | C21 | 119.2° | 109.5° |
| C9 | C20 | H201 | 107.0° | 109.5° |
| C9 | C20 | H202 | 107.0° | 109.5° |
| C11 | C10 | C15 | 117.5° | 119.8° |
| C10 | C11 | C12 | 120.7° | 119.9° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C10 | C15 | C14 | 122.9° | 119.5° |
| C10 | C15 | O16 | 121.5° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.5° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.8° |
| C12 | C13 | C14 | 120.7° | 120.5° |
| C12 | C13 | O19 | 121.8° | 119.8° |
| C13 | C12 | H12 | 120.0° | 119.8° |
| C14 | C13 | O19 | 117.6° | 119.7° |
| C13 | C14 | C15 | 118.1° | 119.8° |
| C13 | C14 | H14 | 120.9° | 120.1° |
| C13 | O19 | H19 | 109.5° | 114.0° |
| C14 | C15 | O16 | 115.7° | 120.4° |
| C15 | C14 | H14 | 120.9° | 120.1° |
| C15 | O16 | C17 | 121.8° | 116.1° |
| O16 | C17 | O18 | 116.3° | 121.2° |
| C20 | C21 | C22 | 122.5° | 119.8° |
| C20 | C21 | C26 | 119.0° | 119.8° |
| C21 | C20 | H201 | 107.0° | 109.4° |
| C21 | C20 | H202 | 107.0° | 109.5° |
| C22 | C21 | C26 | 118.5° | 120.4° |
| C21 | C22 | C23 | 120.6° | 120.2° |
| C21 | C22 | H22 | 119.7° | 119.9° |
| C21 | C26 | C25 | 121.0° | 120.1° |
| C21 | C26 | H26 | 119.5° | 119.9° |
| C22 | C23 | C24 | 121.2° | 119.8° |
| C23 | C22 | H22 | 119.7° | 119.9° |
| C22 | C23 | H23 | 119.4° | 120.1° |
| C23 | C24 | C25 | 117.6° | 119.7° |
| C23 | C24 | C27 | 122.9° | 120.1° |
| C24 | C23 | H23 | 119.4° | 120.1° |
| C25 | C24 | C27 | 119.5° | 120.2° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C24 | C25 | H25 | 119.5° | 120.1° |
| C24 | C27 | C28 | 126.2° | 120.0° |
| C24 | C27 | H27 | 116.9° | 120.0° |
| C25 | C26 | H26 | 119.5° | 120.0° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C27 | C28 | C29 | 121.0° | 120.0° |
| C28 | C27 | H27 | 116.9° | 120.0° |
| C27 | C28 | H28 | 119.5° | 120.0° |
| C28 | C29 | O30 | 120.1° | 120.0° |
| C28 | C29 | O31 | 116.7° | 120.0° |
| C29 | C28 | H28 | 119.5° | 120.0° |
| O30 | C29 | O31 | 123.1° | 120.0° |
| C29 | O31 | H31 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 178.6° | 179.8° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.6° |
| C1 | C2 | C7 | C8 | 1.8° | 0.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | F32 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.6° |
| C3 | C2 | C7 | C8 | 179.7° | 179.7° |
| C3 | C2 | C1 | H11C | 89.3° | 89.9° |
| C3 | C2 | C1 | H12C | 150.7° | 150.0° |
| C3 | C2 | C1 | H13C | 30.7° | 30.0° |
| C7 | C2 | C3 | C4 | 1.1° | 0.3° |
| C2 | C7 | C6 | C5 | 0.4° | 0.6° |
| C2 | C7 | C6 | C8 | 178.6° | 179.7° |
| C2 | C7 | C8 | C9 | 104.9° | 105.0° |
| C2 | C7 | C8 | C17 | 81.0° | 74.8° |
| C7 | C2 | C1 | H11C | 89.2° | 90.3° |
| C7 | C2 | C1 | H12C | 30.8° | 29.8° |
| C7 | C2 | C1 | H13C | 150.8° | 149.8° |
| C7 | C2 | C3 | H3 | 178.9° | 179.8° |
| C2 | C7 | C6 | H6 | 179.6° | 179.7° |
| C3 | C4 | C5 | F32 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.4° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| F32 | C4 | C5 | C6 | 179.1° | 180.0° |
| F32 | C4 | C3 | H3 | 0.1° | 0.0° |
| F32 | C4 | C5 | H5 | 0.9° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 178.9° | 179.7° |
| C6 | C7 | C8 | C9 | 73.6° | 75.3° |
| C6 | C7 | C8 | C17 | 100.4° | 104.9° |
| C7 | C6 | C5 | H5 | 179.5° | 179.7° |
| C7 | C8 | C9 | C17 | 173.7° | 179.8° |
| C7 | C8 | C9 | C10 | 176.9° | 178.6° |
| C7 | C8 | C9 | C20 | 8.7° | 1.5° |
| C7 | C8 | C17 | O16 | 176.3° | 153.5° |
| C7 | C8 | C17 | O18 | 5.4° | 26.3° |
| C8 | C7 | C6 | H6 | 1.1° | 0.0° |
| C8 | C9 | C10 | C20 | 174.6° | 180.0° |
| C8 | C9 | C10 | C11 | 178.7° | 170.9° |
| C8 | C9 | C10 | C15 | 2.3° | 9.8° |
| C9 | C8 | C17 | O16 | 2.3° | 26.7° |
| C9 | C8 | C17 | O18 | 179.4° | 153.5° |
| C8 | C9 | C20 | C21 | 100.1° | 93.3° |
| C8 | C9 | C20 | H201 | 21.3° | 146.7° |
| C8 | C9 | C20 | H202 | 138.6° | 26.7° |
| C17 | C8 | C9 | C10 | 3.2° | 1.6° |
| C17 | C8 | C9 | C20 | 177.6° | 178.4° |
| C8 | C17 | O16 | C15 | 0.5° | 39.6° |
| C8 | C17 | O16 | O18 | 178.4° | 179.8° |
| C9 | C10 | C11 | C15 | 179.0° | 179.3° |
| C9 | C10 | C11 | C12 | 179.3° | 178.4° |
| C9 | C10 | C15 | C14 | 179.5° | 178.1° |
| C9 | C10 | C15 | O16 | 0.6° | 3.1° |
| C10 | C9 | C20 | C21 | 85.6° | 86.7° |
| C10 | C9 | C20 | H201 | 153.0° | 33.3° |
| C10 | C9 | C20 | H202 | 35.8° | 153.3° |
| C9 | C10 | C11 | H11 | 0.7° | 1.6° |
| C20 | C9 | C10 | C11 | 4.1° | 9.1° |
| C20 | C9 | C10 | C15 | 176.9° | 170.2° |
| C9 | C20 | C21 | H201 | 121.4° | 120.0° |
| C9 | C20 | C21 | H202 | 121.4° | 120.0° |
| C9 | C20 | C21 | C22 | 12.5° | 95.8° |
| C9 | C20 | C21 | C26 | 170.0° | 84.5° |
| C9 | C20 | H201 | H202 | 115.6° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.6° |
| C11 | C10 | C15 | C14 | 0.5° | 2.7° |
| C11 | C10 | C15 | O16 | 179.7° | 176.2° |
| C10 | C11 | C12 | H12 | 179.8° | 179.4° |
| C15 | C10 | C11 | C12 | 0.3° | 2.3° |
| C10 | C15 | C14 | C13 | 0.1° | 1.3° |
| C10 | C15 | C14 | O16 | 179.9° | 178.9° |
| C10 | C15 | O16 | C17 | 0.3° | 28.0° |
| C15 | C10 | C11 | H11 | 179.7° | 177.7° |
| C10 | C15 | C14 | H14 | 179.9° | 178.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.7° |
| C11 | C12 | C13 | O19 | 179.8° | 179.3° |
| C12 | C13 | C14 | O19 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C11 | H11 | 179.8° | 179.4° |
| C12 | C13 | C14 | H14 | 179.5° | 179.6° |
| C12 | C13 | O19 | H19 | 180.0° | 90.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | O16 | 180.0° | 177.5° |
| C14 | C13 | C12 | H12 | 179.4° | 179.3° |
| C14 | C13 | O19 | H19 | 0.3° | 90.0° |
| O19 | C13 | C14 | C15 | 179.9° | 179.7° |
| O19 | C13 | C12 | H12 | 0.2° | 0.7° |
| O19 | C13 | C14 | H14 | 0.1° | 0.3° |
| C14 | C15 | O16 | C17 | 179.6° | 153.2° |
| C15 | O16 | C17 | O18 | 179.0° | 140.6° |
| O16 | C15 | C14 | H14 | 0.0° | 2.4° |
| C20 | C21 | C22 | C26 | 177.5° | 179.7° |
| C20 | C21 | C22 | C23 | 178.1° | 180.0° |
| C20 | C21 | C26 | C25 | 178.2° | 179.7° |
| C21 | C20 | H201 | H202 | 115.6° | 120.0° |
| C20 | C21 | C22 | H22 | 1.9° | 0.0° |
| C20 | C21 | C26 | H26 | 1.7° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C26 | C25 | 0.6° | 0.6° |
| C22 | C21 | C20 | H201 | 133.9° | 24.2° |
| C22 | C21 | C20 | H202 | 108.9° | 144.2° |
| C22 | C21 | C26 | H26 | 179.3° | 179.7° |
| C21 | C22 | C23 | H23 | 179.8° | 179.9° |
| C26 | C21 | C22 | C23 | 0.6° | 0.4° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C21 | C20 | H201 | 48.6° | 155.5° |
| C26 | C21 | C20 | H202 | 68.6° | 35.5° |
| C26 | C21 | C22 | H22 | 179.4° | 179.7° |
| C21 | C26 | C25 | H25 | 179.7° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | C27 | 179.5° | 180.0° |
| C23 | C24 | C25 | C27 | 179.3° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C23 | C24 | C27 | C28 | 159.6° | 180.0° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C23 | C24 | C27 | H27 | 20.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C27 | C28 | 21.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C25 | C24 | C27 | H27 | 158.9° | 180.0° |
| C27 | C24 | C25 | C26 | 179.5° | 179.8° |
| C24 | C27 | C28 | H27 | 180.0° | 180.0° |
| C24 | C27 | C28 | C29 | 178.2° | 180.0° |
| C27 | C24 | C23 | H23 | 0.5° | 0.0° |
| C27 | C24 | C25 | H25 | 0.5° | 0.0° |
| C24 | C27 | C28 | H28 | 1.8° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | O30 | 171.4° | 0.0° |
| C27 | C28 | C29 | O31 | 6.9° | 180.0° |
| C28 | C29 | O30 | O31 | 178.2° | 180.0° |
| C29 | C28 | C27 | H27 | 1.8° | 0.0° |
| C28 | C29 | O31 | H31 | 178.2° | 180.0° |
| O30 | C29 | C28 | H28 | 8.6° | 180.0° |
| O30 | C29 | O31 | H31 | 0.0° | 0.0° |
| O31 | C29 | C28 | H28 | 173.1° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.6° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H26 | C26 | C25 | H25 | 0.3° | 0.1° |
| H27 | C27 | C28 | H28 | 178.2° | 180.0° |
