96P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C16 | sing | 1.36Å | 1.36Å | |
| O11 | C17 | sing | 1.36Å | 1.36Å | |
| F2 | C24 | sing | 1.40Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O9 | C15 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| F3 | C24 | sing | 1.40Å | 1.33Å | |
| C24 | F1 | sing | 1.40Å | 1.33Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C18 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C25 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O12 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O8 | doub | 1.22Å | 1.21Å | |
| C12 | O7 | sing | 1.35Å | 1.35Å | |
| O12 | C1 | sing | 1.35Å | 1.37Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| O7 | C3 | sing | 1.45Å | 1.47Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O2 | sing | 1.45Å | 1.45Å | |
| O2 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O3 | doub | 1.22Å | 1.21Å | |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C11 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O6 | C10 | sing | 1.36Å | 1.35Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O5 | sing | 1.36Å | 1.36Å | |
| C8 | O4 | sing | 1.36Å | 1.36Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O9 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C16 | C17 | 120.4° | 120.0° |
| O10 | C16 | C15 | 120.3° | 119.9° |
| C16 | O10 | H11 | 109.5° | 114.0° |
| O11 | C17 | C16 | 119.4° | 119.9° |
| O11 | C17 | C18 | 120.2° | 120.0° |
| C17 | O11 | H10 | 109.5° | 114.0° |
| F2 | C24 | F3 | 105.9° | 109.5° |
| F2 | C24 | F1 | 105.8° | 109.5° |
| F2 | C24 | C23 | 112.7° | 109.5° |
| C17 | C16 | C15 | 119.3° | 120.1° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C15 | O9 | 119.2° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.1° |
| C17 | C18 | C13 | 120.1° | 119.9° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| O9 | C15 | C14 | 120.4° | 120.0° |
| C15 | O9 | H12 | 109.5° | 114.0° |
| C15 | C14 | C13 | 120.0° | 119.9° |
| C15 | C14 | H13 | 120.0° | 120.0° |
| F3 | C24 | F1 | 105.4° | 109.5° |
| F3 | C24 | C23 | 113.2° | 109.5° |
| F1 | C24 | C23 | 113.2° | 109.5° |
| C24 | C23 | C25 | 120.2° | 120.0° |
| C24 | C23 | C22 | 120.9° | 120.0° |
| C18 | C13 | C14 | 119.8° | 119.9° |
| C18 | C13 | C12 | 119.2° | 120.0° |
| C13 | C18 | H9 | 119.9° | 120.1° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| C25 | C23 | C22 | 118.9° | 120.1° |
| C23 | C25 | C19 | 120.5° | 120.0° |
| C23 | C25 | H4 | 119.8° | 120.0° |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C23 | C22 | H1 | 119.7° | 119.9° |
| C13 | C12 | O8 | 124.3° | 120.0° |
| C13 | C12 | O7 | 112.1° | 120.0° |
| C25 | C19 | O12 | 119.5° | 120.1° |
| C25 | C19 | C20 | 120.6° | 119.9° |
| C19 | C25 | H4 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.1° |
| C21 | C22 | H1 | 119.7° | 120.0° |
| C22 | C21 | H2 | 119.8° | 119.9° |
| O12 | C19 | C20 | 120.0° | 120.1° |
| C19 | O12 | C1 | 118.4° | 117.0° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C19 | C20 | H3 | 120.5° | 120.0° |
| O8 | C12 | O7 | 123.6° | 120.0° |
| C12 | O7 | C3 | 118.1° | 117.0° |
| O12 | C1 | N | 111.2° | 120.0° |
| O12 | C1 | O1 | 123.7° | 120.0° |
| C20 | C21 | H2 | 119.8° | 120.0° |
| C21 | C20 | H3 | 120.5° | 120.0° |
| O7 | C3 | C2 | 116.4° | 109.5° |
| O7 | C3 | C4 | 109.8° | 109.5° |
| O7 | C3 | H8 | 106.7° | 109.5° |
| N | C1 | O1 | 125.0° | 120.0° |
| C1 | N | C2 | 122.3° | 120.0° |
| C1 | N | H5 | 118.8° | 120.1° |
| N | C2 | C3 | 111.8° | 109.5° |
| C2 | N | H5 | 118.9° | 120.0° |
| N | C2 | H6 | 108.9° | 109.5° |
| N | C2 | H7 | 108.9° | 109.5° |
| C2 | C3 | C4 | 110.9° | 109.5° |
| C3 | C2 | H6 | 108.9° | 109.4° |
| C3 | C2 | H7 | 108.9° | 109.5° |
| C2 | C3 | H8 | 106.2° | 109.5° |
| C3 | C4 | O2 | 111.9° | 109.5° |
| C4 | C3 | H8 | 106.2° | 109.5° |
| C3 | C4 | H14 | 108.8° | 109.5° |
| C3 | C4 | H15 | 108.9° | 109.4° |
| C4 | O2 | C5 | 117.1° | 117.1° |
| O2 | C4 | H14 | 108.8° | 109.5° |
| O2 | C4 | H15 | 108.8° | 109.4° |
| O2 | C5 | O3 | 123.5° | 120.0° |
| O2 | C5 | C6 | 112.5° | 120.0° |
| O3 | C5 | C6 | 124.0° | 120.0° |
| C5 | C6 | C11 | 121.0° | 120.1° |
| C5 | C6 | C7 | 119.2° | 120.1° |
| C6 | C11 | C10 | 120.0° | 119.9° |
| C11 | C6 | C7 | 119.7° | 119.8° |
| C6 | C11 | H16 | 120.0° | 120.0° |
| C11 | C10 | O6 | 121.3° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.1° |
| C10 | C11 | H16 | 120.0° | 120.1° |
| O6 | C10 | C9 | 118.2° | 120.0° |
| C10 | O6 | H17 | 109.5° | 114.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H20 | 120.0° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.1° |
| C10 | C9 | O5 | 120.4° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C7 | C8 | O4 | 121.4° | 120.0° |
| C8 | C7 | H20 | 119.9° | 120.0° |
| C8 | C9 | O5 | 120.3° | 120.0° |
| C9 | C8 | O4 | 118.2° | 120.0° |
| C9 | O5 | H18 | 109.5° | 114.0° |
| C8 | O4 | H19 | 109.5° | 113.9° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C16 | C17 | O11 | 0.4° | 0.0° |
| O10 | C16 | C17 | C15 | 179.9° | 180.0° |
| O10 | C16 | C17 | C18 | 179.9° | 180.0° |
| O10 | C16 | C15 | O9 | 1.6° | 0.0° |
| O10 | C16 | C15 | C14 | 179.5° | 179.7° |
| O11 | C17 | C16 | C18 | 179.7° | 180.0° |
| O11 | C17 | C16 | C15 | 179.6° | 180.0° |
| O11 | C17 | C18 | C13 | 179.4° | 180.0° |
| O11 | C17 | C18 | H9 | 0.6° | 0.0° |
| F2 | C24 | F3 | F1 | 111.8° | 120.0° |
| F2 | C24 | F3 | C23 | 123.9° | 120.0° |
| F2 | C24 | F1 | C23 | 123.9° | 120.0° |
| F2 | C24 | C23 | C25 | 87.0° | 150.0° |
| F2 | C24 | C23 | C22 | 92.1° | 30.3° |
| C17 | C16 | C15 | O9 | 178.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.2° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H9 | 179.7° | 180.0° |
| C16 | C17 | O11 | H10 | 180.0° | 90.0° |
| C17 | C16 | O10 | H11 | 180.0° | 89.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | O9 | C14 | 178.8° | 179.7° |
| C16 | C15 | C14 | C13 | 0.8° | 0.6° |
| C15 | C16 | O10 | H11 | 0.1° | 90.1° |
| C16 | C15 | O9 | H12 | 180.0° | 90.0° |
| C16 | C15 | C14 | H13 | 179.2° | 180.0° |
| C17 | C18 | C13 | H9 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.0° | 0.3° |
| C17 | C18 | C13 | C12 | 179.2° | 180.0° |
| C18 | C17 | O11 | H10 | 0.3° | 90.0° |
| O9 | C15 | C14 | C13 | 178.1° | 179.7° |
| O9 | C15 | C14 | H13 | 1.9° | 0.2° |
| C15 | C14 | C13 | C18 | 0.6° | 0.6° |
| C15 | C14 | C13 | H13 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 179.8° | 179.7° |
| C14 | C15 | O9 | H12 | 1.2° | 89.7° |
| F3 | C24 | F1 | C23 | 124.2° | 120.0° |
| F3 | C24 | C23 | C25 | 33.1° | 90.0° |
| F3 | C24 | C23 | C22 | 147.8° | 89.7° |
| F1 | C24 | C23 | C25 | 152.9° | 30.0° |
| F1 | C24 | C23 | C22 | 28.0° | 150.3° |
| C24 | C23 | C25 | C22 | 179.1° | 179.7° |
| C24 | C23 | C25 | C19 | 179.1° | 179.7° |
| C24 | C23 | C22 | C21 | 179.1° | 180.0° |
| C24 | C23 | C22 | H1 | 0.9° | 0.1° |
| C24 | C23 | C25 | H4 | 0.9° | 0.0° |
| C18 | C13 | C14 | C12 | 179.2° | 179.7° |
| C18 | C13 | C12 | O8 | 7.3° | 0.0° |
| C18 | C13 | C12 | O7 | 175.6° | 180.0° |
| C18 | C13 | C14 | H13 | 179.4° | 180.0° |
| C14 | C13 | C12 | O8 | 173.5° | 179.7° |
| C14 | C13 | C12 | O7 | 3.6° | 0.3° |
| C14 | C13 | C18 | H9 | 180.0° | 179.7° |
| C23 | C25 | C19 | H4 | 180.0° | 179.8° |
| C25 | C23 | C22 | C21 | 0.0° | 0.3° |
| C23 | C25 | C19 | O12 | 179.7° | 180.0° |
| C23 | C25 | C19 | C20 | 0.1° | 0.5° |
| C25 | C23 | C22 | H1 | 180.0° | 179.7° |
| C22 | C23 | C25 | C19 | 0.1° | 0.6° |
| C23 | C22 | C21 | H1 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| C22 | C23 | C25 | H4 | 179.9° | 179.7° |
| C13 | C12 | O8 | O7 | 176.8° | 180.0° |
| C13 | C12 | O7 | C3 | 168.4° | 180.0° |
| C12 | C13 | C18 | H9 | 0.8° | 0.0° |
| C12 | C13 | C14 | H13 | 0.3° | 0.3° |
| C25 | C19 | O12 | C20 | 179.7° | 179.5° |
| C25 | C19 | O12 | C1 | 90.9° | 70.0° |
| C25 | C19 | C20 | C21 | 0.0° | 0.3° |
| C25 | C19 | C20 | H3 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H2 | 180.0° | 179.9° |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| O12 | C19 | C20 | C21 | 179.7° | 179.8° |
| C19 | O12 | C1 | N | 178.9° | 174.1° |
| C19 | O12 | C1 | O1 | 0.9° | 5.9° |
| O12 | C19 | C20 | H3 | 0.3° | 0.3° |
| O12 | C19 | C25 | H4 | 0.3° | 0.2° |
| C20 | C19 | O12 | C1 | 89.3° | 110.5° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C19 | C20 | C21 | H2 | 180.0° | 180.0° |
| C20 | C19 | C25 | H4 | 179.9° | 179.7° |
| O8 | C12 | O7 | C3 | 8.8° | 0.1° |
| C12 | O7 | C3 | C2 | 121.9° | 150.0° |
| C12 | O7 | C3 | C4 | 111.1° | 90.1° |
| C12 | O7 | C3 | H8 | 3.6° | 29.9° |
| O12 | C1 | N | O1 | 179.8° | 180.0° |
| O12 | C1 | N | C2 | 178.1° | 180.0° |
| O12 | C1 | N | H5 | 1.9° | 0.1° |
| C20 | C21 | C22 | H1 | 180.0° | 180.0° |
| O7 | C3 | C2 | N | 4.6° | 60.1° |
| O7 | C3 | C2 | C4 | 126.5° | 120.0° |
| O7 | C3 | C2 | H8 | 118.5° | 120.0° |
| O7 | C3 | C4 | H8 | 115.0° | 120.0° |
| O7 | C3 | C4 | O2 | 89.4° | 65.0° |
| O7 | C3 | C2 | H6 | 115.8° | 180.0° |
| O7 | C3 | C2 | H7 | 124.9° | 60.0° |
| O7 | C3 | C4 | H14 | 150.2° | 175.0° |
| O7 | C3 | C4 | H15 | 30.9° | 54.9° |
| C1 | N | C2 | H5 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 178.7° | 180.0° |
| C1 | N | C2 | H6 | 60.9° | 60.1° |
| C1 | N | C2 | H7 | 58.3° | 60.0° |
| O1 | C1 | N | C2 | 1.7° | 0.0° |
| O1 | C1 | N | H5 | 178.3° | 180.0° |
| N | C2 | C3 | H6 | 120.4° | 119.9° |
| N | C2 | C3 | H7 | 120.4° | 120.0° |
| N | C2 | C3 | C4 | 121.9° | 180.0° |
| N | C2 | H6 | H7 | 118.9° | 120.0° |
| N | C2 | C3 | H8 | 123.1° | 60.0° |
| C2 | C3 | C4 | H8 | 114.9° | 120.0° |
| C2 | C3 | C4 | O2 | 140.5° | 175.1° |
| C3 | C2 | N | H5 | 1.3° | 0.0° |
| C3 | C2 | H6 | H7 | 118.9° | 120.0° |
| C2 | C3 | C4 | H14 | 20.2° | 55.0° |
| C2 | C3 | C4 | H15 | 99.1° | 65.0° |
| C3 | C4 | O2 | H14 | 120.4° | 120.0° |
| C3 | C4 | O2 | H15 | 120.4° | 120.0° |
| C3 | C4 | O2 | C5 | 149.7° | 180.0° |
| C4 | C3 | C2 | H6 | 117.7° | 60.0° |
| C4 | C3 | C2 | H7 | 1.6° | 60.0° |
| C3 | C4 | H14 | H15 | 118.9° | 120.0° |
| C4 | O2 | C5 | O3 | 13.6° | 0.0° |
| C4 | O2 | C5 | C6 | 166.0° | 180.0° |
| O2 | C4 | C3 | H8 | 25.6° | 55.0° |
| O2 | C4 | H14 | H15 | 118.9° | 120.0° |
| O2 | C5 | O3 | C6 | 179.5° | 180.0° |
| O2 | C5 | C6 | C11 | 1.6° | 0.3° |
| O2 | C5 | C6 | C7 | 176.0° | 180.0° |
| C5 | O2 | C4 | H14 | 90.0° | 60.0° |
| C5 | O2 | C4 | H15 | 29.3° | 60.0° |
| O3 | C5 | C6 | C11 | 178.8° | 179.7° |
| O3 | C5 | C6 | C7 | 3.6° | 0.0° |
| C5 | C6 | C11 | C7 | 177.5° | 179.6° |
| C5 | C6 | C11 | C10 | 177.4° | 180.0° |
| C5 | C6 | C7 | C8 | 176.8° | 179.8° |
| C5 | C6 | C11 | H16 | 2.6° | 0.1° |
| C5 | C6 | C7 | H20 | 3.2° | 0.0° |
| C6 | C11 | C10 | H16 | 180.0° | 179.9° |
| C6 | C11 | C10 | O6 | 177.4° | 180.0° |
| C6 | C11 | C10 | C9 | 0.9° | 0.1° |
| C11 | C6 | C7 | C8 | 0.8° | 0.6° |
| C11 | C6 | C7 | H20 | 179.2° | 179.7° |
| C11 | C10 | O6 | C9 | 178.3° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.4° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C11 | C10 | C9 | O5 | 177.9° | 180.0° |
| C11 | C10 | O6 | H17 | 180.0° | 89.9° |
| O6 | C10 | C9 | C8 | 177.2° | 180.0° |
| O6 | C10 | C9 | O5 | 3.8° | 0.0° |
| O6 | C10 | C11 | H16 | 2.6° | 0.1° |
| C6 | C7 | C8 | H20 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.6° | 0.5° |
| C6 | C7 | C8 | O4 | 179.1° | 179.8° |
| C7 | C6 | C11 | H16 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 0.4° | 0.2° |
| C10 | C9 | C8 | O5 | 179.0° | 180.0° |
| C10 | C9 | C8 | O4 | 179.9° | 180.0° |
| C9 | C10 | C11 | H16 | 179.1° | 179.9° |
| C9 | C10 | O6 | H17 | 1.7° | 90.0° |
| C10 | C9 | O5 | H18 | 180.0° | 90.1° |
| C7 | C8 | C9 | O4 | 179.7° | 179.8° |
| C7 | C8 | C9 | O5 | 178.6° | 179.8° |
| C7 | C8 | O4 | H19 | 180.0° | 89.8° |
| C8 | C9 | O5 | H18 | 1.0° | 89.9° |
| C9 | C8 | O4 | H19 | 0.4° | 90.0° |
| C9 | C8 | C7 | H20 | 179.5° | 179.7° |
| O5 | C9 | C8 | O4 | 1.1° | 0.0° |
| O4 | C8 | C7 | H20 | 0.9° | 0.0° |
| H1 | C22 | C21 | H2 | 0.0° | 0.0° |
| H2 | C21 | C20 | H3 | 0.0° | 0.1° |
| H5 | N | C2 | H6 | 119.0° | 119.9° |
| H5 | N | C2 | H7 | 121.7° | 120.0° |
| H6 | C2 | C3 | H8 | 2.7° | 60.0° |
| H7 | C2 | C3 | H8 | 116.5° | 180.0° |
| H8 | C3 | C4 | H14 | 94.7° | 65.0° |
| H8 | C3 | C4 | H15 | 146.0° | 175.0° |
