PUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.53Å | 1.48Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | SI1 | sing | 1.86Å | 1.87Å | |
| O3 | C21 | sing | 1.43Å | 1.43Å | |
| C38 | C37 | sing | 1.54Å | 1.59Å | |
| C38 | N3 | sing | 1.47Å | 1.47Å | |
| C37 | F2 | sing | 1.40Å | 1.36Å | |
| C37 | C36 | sing | 1.54Å | 1.58Å | |
| C9 | C8 | sing | 1.54Å | 1.58Å | |
| C9 | N1 | sing | 1.48Å | 1.46Å | |
| SI1 | C3 | sing | 1.86Å | 1.87Å | |
| SI1 | C40 | sing | 1.89Å | 1.82Å | |
| SI1 | C4 | sing | 1.89Å | 1.82Å | |
| C21 | C20 | sing | 1.53Å | 1.49Å | |
| O1 | C17 | doub | 1.22Å | 1.23Å | |
| C39 | C40 | doub | 1.33Å | 1.41Å | |
| C39 | C35 | sing | 1.47Å | 1.41Å | |
| C5 | C4 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C35 | doub | 1.32Å | 1.43Å | |
| N3 | C36 | sing | 1.47Å | 1.48Å | |
| C8 | F1 | sing | 1.40Å | 1.35Å | |
| C8 | C7 | sing | 1.54Å | 1.57Å | |
| C40 | C32 | sing | 1.42Å | 1.41Å | |
| C4 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.40Å | |
| N1 | C7 | sing | 1.48Å | 1.46Å | |
| C35 | C34 | sing | 1.46Å | 1.39Å | |
| C6 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C19 | sing | 1.43Å | 1.42Å | |
| C18 | N2 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C17 | N2 | sing | 1.35Å | 1.33Å | |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| C32 | C13 | doub | 1.39Å | 1.43Å | |
| C32 | C33 | sing | 1.42Å | 1.43Å | |
| C12 | C13 | sing | 1.45Å | 1.42Å | |
| C12 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| C34 | C33 | doub | 1.35Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.50Å | |
| C16 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C30 | doub | 1.41Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.48Å | 1.51Å | |
| O4 | C31 | doub | 1.21Å | 1.25Å | |
| C31 | O5 | sing | 1.35Å | 1.24Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.08Å | 1.08Å | |
| C29 | H40 | sing | 1.08Å | 1.08Å | |
| O5 | H41 | sing | 0.97Å | 0.95Å | |
| C33 | H42 | sing | 1.08Å | 1.08Å | |
| C34 | H43 | sing | 1.08Å | 1.08Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 112.6° | 109.5° |
| C27 | C26 | H34 | 108.7° | 109.5° |
| C27 | C26 | H35 | 108.7° | 109.5° |
| C26 | C27 | H36 | 109.5° | 109.5° |
| C26 | C27 | H37 | 109.5° | 109.5° |
| C26 | C27 | H38 | 109.4° | 109.4° |
| C26 | C25 | C24 | 115.6° | 109.5° |
| C26 | C25 | H32 | 107.9° | 109.4° |
| C26 | C25 | H33 | 107.9° | 109.5° |
| C25 | C26 | H34 | 108.7° | 109.5° |
| C25 | C26 | H35 | 108.7° | 109.5° |
| C25 | C24 | C23 | 112.9° | 109.4° |
| C25 | C24 | H30 | 108.6° | 109.4° |
| C25 | C24 | H31 | 108.6° | 109.5° |
| C24 | C25 | H32 | 107.9° | 109.4° |
| C24 | C25 | H33 | 107.9° | 109.5° |
| C24 | C23 | C22 | 116.6° | 109.4° |
| C24 | C23 | H28 | 107.7° | 109.5° |
| C24 | C23 | H29 | 107.7° | 109.5° |
| C23 | C24 | H30 | 108.6° | 109.5° |
| C23 | C24 | H31 | 108.6° | 109.5° |
| C23 | C22 | O3 | 110.3° | 109.4° |
| C23 | C22 | H26 | 109.3° | 109.4° |
| C23 | C22 | H27 | 109.3° | 109.5° |
| C22 | C23 | H28 | 107.7° | 109.4° |
| C22 | C23 | H29 | 107.6° | 109.5° |
| C22 | O3 | C21 | 115.0° | 114.0° |
| O3 | C22 | H26 | 109.2° | 109.4° |
| O3 | C22 | H27 | 109.3° | 109.5° |
| C1 | SI1 | C3 | 107.5° | 109.1° |
| C1 | SI1 | C40 | 114.3° | 109.1° |
| C1 | SI1 | C4 | 109.1° | 109.1° |
| SI1 | C1 | H14 | 109.5° | 109.5° |
| SI1 | C1 | H15 | 109.5° | 109.5° |
| SI1 | C1 | H16 | 109.5° | 109.5° |
| O3 | C21 | C20 | 110.2° | 109.5° |
| O3 | C21 | H24 | 109.3° | 109.5° |
| O3 | C21 | H25 | 109.3° | 109.5° |
| C37 | C38 | N3 | 83.6° | 87.8° |
| C38 | C37 | F2 | 117.0° | 114.4° |
| C38 | C37 | C36 | 91.3° | 83.2° |
| C38 | C37 | H46 | 109.4° | 114.2° |
| C37 | C38 | H47 | 115.5° | 113.5° |
| C37 | C38 | H48 | 115.5° | 113.5° |
| C38 | N3 | C35 | 130.2° | 136.0° |
| C38 | N3 | C36 | 100.1° | 87.9° |
| N3 | C38 | H47 | 115.5° | 113.7° |
| N3 | C38 | H48 | 115.5° | 113.3° |
| F2 | C37 | C36 | 114.8° | 114.2° |
| F2 | C37 | H46 | 112.8° | 113.3° |
| C37 | C36 | N3 | 83.8° | 88.0° |
| C37 | C36 | H44 | 115.4° | 113.4° |
| C37 | C36 | H45 | 115.4° | 113.5° |
| C36 | C37 | H46 | 109.5° | 114.2° |
| C8 | C9 | N1 | 83.0° | 86.2° |
| C9 | C8 | F1 | 115.9° | 113.8° |
| C9 | C8 | C7 | 91.6° | 86.4° |
| C9 | C8 | H5 | 110.0° | 113.8° |
| C8 | C9 | H6 | 115.6° | 113.8° |
| C8 | C9 | H7 | 115.6° | 113.8° |
| C9 | N1 | C6 | 129.8° | 111.0° |
| C9 | N1 | C7 | 101.9° | 90.6° |
| N1 | C9 | H6 | 115.6° | 113.8° |
| N1 | C9 | H7 | 115.6° | 113.8° |
| C3 | SI1 | C40 | 108.8° | 109.1° |
| C3 | SI1 | C4 | 110.7° | 109.1° |
| SI1 | C3 | H11 | 109.5° | 109.5° |
| SI1 | C3 | H12 | 109.5° | 109.5° |
| SI1 | C3 | H13 | 109.5° | 109.4° |
| C40 | SI1 | C4 | 106.4° | 111.5° |
| SI1 | C40 | C39 | 122.1° | 122.0° |
| SI1 | C40 | C32 | 119.1° | 114.2° |
| SI1 | C4 | C5 | 121.1° | 122.9° |
| SI1 | C4 | C12 | 120.1° | 114.0° |
| C21 | C20 | O2 | 109.3° | 109.5° |
| C21 | C20 | H22 | 109.5° | 109.4° |
| C21 | C20 | H23 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.3° | 109.5° |
| C20 | C21 | H25 | 109.3° | 109.4° |
| O1 | C17 | N2 | 121.7° | 120.0° |
| O1 | C17 | C16 | 121.1° | 120.0° |
| C40 | C39 | C35 | 121.4° | 118.5° |
| C39 | C40 | C32 | 118.7° | 123.7° |
| C40 | C39 | H49 | 119.3° | 120.8° |
| C39 | C35 | N3 | 122.4° | 121.0° |
| C39 | C35 | C34 | 119.0° | 118.0° |
| C35 | C39 | H49 | 119.3° | 120.7° |
| C4 | C5 | C6 | 120.7° | 119.0° |
| C5 | C4 | C12 | 118.8° | 123.1° |
| C4 | C5 | H1 | 119.7° | 120.5° |
| C5 | C6 | N1 | 121.4° | 120.3° |
| C5 | C6 | C10 | 120.2° | 119.4° |
| C6 | C5 | H1 | 119.6° | 120.5° |
| C35 | N3 | C36 | 129.1° | 136.1° |
| N3 | C35 | C34 | 118.6° | 121.0° |
| N3 | C36 | H44 | 115.4° | 113.5° |
| N3 | C36 | H45 | 115.5° | 113.5° |
| F1 | C8 | C7 | 113.7° | 113.7° |
| F1 | C8 | H5 | 113.6° | 112.9° |
| C8 | C7 | N1 | 83.5° | 86.3° |
| C8 | C7 | H3 | 115.5° | 113.7° |
| C8 | C7 | H4 | 115.5° | 113.8° |
| C7 | C8 | H5 | 110.1° | 113.8° |
| C40 | C32 | C13 | 122.8° | 122.8° |
| C40 | C32 | C33 | 118.7° | 118.1° |
| C4 | C12 | C13 | 122.4° | 122.6° |
| C4 | C12 | C11 | 119.0° | 117.0° |
| C6 | N1 | C7 | 128.1° | 111.1° |
| N1 | C6 | C10 | 118.3° | 120.3° |
| N1 | C7 | H3 | 115.5° | 113.8° |
| N1 | C7 | H4 | 115.5° | 113.8° |
| C35 | C34 | C33 | 120.7° | 120.4° |
| C35 | C34 | H43 | 119.7° | 119.8° |
| C6 | C10 | C11 | 119.7° | 121.3° |
| C6 | C10 | H8 | 120.1° | 119.4° |
| C20 | O2 | C19 | 113.3° | 114.0° |
| O2 | C20 | H22 | 109.5° | 109.5° |
| O2 | C20 | H23 | 109.5° | 109.5° |
| O2 | C19 | C18 | 107.7° | 109.5° |
| O2 | C19 | H20 | 109.9° | 109.5° |
| O2 | C19 | H21 | 109.9° | 109.5° |
| N2 | C18 | C19 | 110.7° | 109.5° |
| C18 | N2 | C17 | 122.3° | 120.0° |
| C18 | N2 | H10 | 118.8° | 120.0° |
| N2 | C18 | H18 | 109.2° | 109.4° |
| N2 | C18 | H19 | 109.2° | 109.4° |
| C19 | C18 | H18 | 109.2° | 109.5° |
| C19 | C18 | H19 | 109.2° | 109.5° |
| C18 | C19 | H20 | 109.9° | 109.4° |
| C18 | C19 | H21 | 109.9° | 109.5° |
| N2 | C17 | C16 | 117.2° | 120.0° |
| C17 | N2 | H10 | 118.8° | 120.0° |
| C17 | C16 | C15 | 117.9° | 119.9° |
| C17 | C16 | C28 | 123.7° | 119.9° |
| C13 | C32 | C33 | 118.3° | 119.1° |
| C32 | C13 | C12 | 128.6° | 134.9° |
| C32 | C13 | C14 | 116.6° | 112.6° |
| C32 | C33 | C34 | 121.4° | 121.3° |
| C32 | C33 | H42 | 119.3° | 119.4° |
| C13 | C12 | C11 | 118.5° | 120.4° |
| C12 | C13 | C14 | 114.7° | 112.5° |
| C12 | C11 | C10 | 121.6° | 120.2° |
| C12 | C11 | H2 | 119.2° | 119.9° |
| C34 | C33 | H42 | 119.3° | 119.3° |
| C33 | C34 | H43 | 119.7° | 119.8° |
| C16 | C15 | C14 | 121.1° | 119.8° |
| C15 | C16 | C28 | 118.4° | 120.2° |
| C16 | C15 | H17 | 119.4° | 120.2° |
| C15 | C14 | C13 | 115.5° | 120.2° |
| C15 | C14 | C30 | 120.2° | 119.7° |
| C14 | C15 | H17 | 119.4° | 120.1° |
| C10 | C11 | H2 | 119.2° | 119.9° |
| C11 | C10 | H8 | 120.2° | 119.3° |
| C13 | C14 | C30 | 124.3° | 120.2° |
| C16 | C28 | C29 | 120.8° | 120.3° |
| C16 | C28 | H39 | 119.6° | 119.8° |
| C14 | C30 | C29 | 118.2° | 119.8° |
| C14 | C30 | C31 | 123.3° | 120.1° |
| C28 | C29 | C30 | 121.2° | 120.2° |
| C29 | C28 | H39 | 119.6° | 119.8° |
| C28 | C29 | H40 | 119.4° | 119.9° |
| C29 | C30 | C31 | 118.5° | 120.1° |
| C30 | C29 | H40 | 119.4° | 119.9° |
| C30 | C31 | O4 | 117.8° | 120.1° |
| C30 | C31 | O5 | 117.8° | 120.0° |
| O4 | C31 | O5 | 124.4° | 119.9° |
| C31 | O5 | H41 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 112.9° |
| H6 | C9 | H7 | 109.4° | 113.0° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.4° |
| H14 | C1 | H15 | 109.4° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H32 | C25 | H33 | 109.5° | 109.5° |
| H34 | C26 | H35 | 109.5° | 109.4° |
| H36 | C27 | H37 | 109.5° | 109.5° |
| H36 | C27 | H38 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.4° |
| H44 | C36 | H45 | 109.5° | 112.8° |
| H47 | C38 | H48 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H34 | 120.5° | 120.0° |
| C27 | C26 | C25 | H35 | 120.5° | 120.1° |
| C27 | C26 | C25 | C24 | 132.7° | 180.0° |
| C27 | C26 | C25 | H32 | 106.4° | 60.1° |
| C27 | C26 | C25 | H33 | 11.8° | 60.0° |
| C27 | C26 | H34 | H35 | 118.6° | 120.0° |
| C26 | C27 | H36 | H37 | 120.0° | 120.0° |
| C26 | C27 | H36 | H38 | 120.0° | 120.0° |
| C26 | C27 | H37 | H38 | 120.0° | 119.9° |
| C26 | C25 | C24 | H32 | 120.9° | 120.0° |
| C26 | C25 | C24 | H33 | 120.9° | 120.1° |
| C26 | C25 | C24 | C23 | 156.8° | 180.0° |
| C26 | C25 | C24 | H30 | 82.6° | 60.0° |
| C26 | C25 | C24 | H31 | 36.3° | 59.9° |
| C26 | C25 | H32 | H33 | 117.2° | 120.1° |
| C25 | C26 | H34 | H35 | 118.6° | 120.0° |
| C25 | C26 | C27 | H36 | 180.0° | 60.0° |
| C25 | C26 | C27 | H37 | 60.0° | 180.0° |
| C25 | C26 | C27 | H38 | 60.0° | 60.1° |
| C25 | C24 | C23 | H30 | 120.5° | 120.0° |
| C25 | C24 | C23 | H31 | 120.5° | 120.0° |
| C25 | C24 | C23 | C22 | 141.4° | 180.0° |
| C25 | C24 | C23 | H28 | 20.4° | 60.0° |
| C25 | C24 | C23 | H29 | 97.5° | 60.0° |
| C25 | C24 | H30 | H31 | 118.4° | 120.0° |
| C24 | C25 | H32 | H33 | 117.2° | 120.0° |
| C24 | C25 | C26 | H34 | 12.2° | 60.0° |
| C24 | C25 | C26 | H35 | 106.9° | 60.0° |
| C24 | C23 | C22 | H28 | 121.0° | 120.0° |
| C24 | C23 | C22 | H29 | 121.0° | 120.0° |
| C24 | C23 | C22 | O3 | 56.4° | 180.0° |
| C24 | C23 | C22 | H26 | 176.5° | 60.0° |
| C24 | C23 | C22 | H27 | 63.7° | 60.0° |
| C24 | C23 | H28 | H29 | 116.8° | 120.0° |
| C23 | C24 | H30 | H31 | 118.4° | 120.1° |
| C23 | C24 | C25 | H32 | 35.9° | 60.0° |
| C23 | C24 | C25 | H33 | 82.3° | 60.0° |
| C23 | C22 | O3 | H26 | 120.1° | 119.9° |
| C23 | C22 | O3 | H27 | 120.1° | 120.1° |
| C23 | C22 | O3 | C21 | 130.8° | 180.0° |
| C23 | C22 | H26 | H27 | 119.6° | 120.1° |
| C22 | C23 | H28 | H29 | 116.7° | 120.1° |
| C22 | C23 | C24 | H30 | 98.0° | 60.1° |
| C22 | C23 | C24 | H31 | 20.9° | 60.0° |
| C22 | O3 | C21 | C20 | 101.4° | 179.9° |
| C22 | O3 | C21 | H24 | 138.5° | 60.1° |
| C22 | O3 | C21 | H25 | 18.7° | 60.0° |
| O3 | C22 | H26 | H27 | 119.6° | 120.0° |
| O3 | C22 | C23 | H28 | 64.6° | 60.1° |
| O3 | C22 | C23 | H29 | 177.4° | 59.9° |
| C1 | SI1 | C3 | C40 | 124.3° | 119.0° |
| C1 | SI1 | C3 | C4 | 119.1° | 119.0° |
| C1 | SI1 | C40 | C4 | 120.5° | 120.5° |
| C1 | SI1 | C40 | C39 | 63.4° | 60.5° |
| C1 | SI1 | C4 | C5 | 59.3° | 59.2° |
| C1 | SI1 | C40 | C32 | 120.1° | 121.0° |
| C1 | SI1 | C4 | C12 | 121.8° | 120.5° |
| C1 | SI1 | C3 | H11 | 180.0° | 60.0° |
| C1 | SI1 | C3 | H12 | 60.0° | 180.0° |
| C1 | SI1 | C3 | H13 | 60.0° | 60.1° |
| SI1 | C1 | H14 | H15 | 120.0° | 120.0° |
| SI1 | C1 | H14 | H16 | 120.0° | 120.0° |
| SI1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O3 | C21 | C20 | H24 | 120.1° | 120.0° |
| O3 | C21 | C20 | H25 | 120.1° | 120.0° |
| O3 | C21 | C20 | O2 | 51.8° | 65.0° |
| O3 | C21 | C20 | H22 | 171.8° | 55.0° |
| O3 | C21 | C20 | H23 | 68.2° | 175.0° |
| O3 | C21 | H24 | H25 | 119.7° | 120.0° |
| C21 | O3 | C22 | H26 | 10.7° | 60.1° |
| C21 | O3 | C22 | H27 | 109.0° | 59.9° |
| C37 | C38 | N3 | H47 | 115.2° | 114.8° |
| C37 | C38 | N3 | H48 | 115.3° | 114.7° |
| C38 | C37 | F2 | C36 | 105.2° | 93.6° |
| C38 | C37 | F2 | H46 | 128.3° | 133.3° |
| C38 | C37 | C36 | H46 | 111.1° | 113.5° |
| C37 | C38 | N3 | C35 | 163.6° | 153.0° |
| C37 | C38 | N3 | C36 | 8.5° | 27.3° |
| C38 | C37 | C36 | H44 | 123.1° | 141.0° |
| C38 | C37 | C36 | H45 | 107.5° | 88.6° |
| C37 | C38 | H47 | H48 | 132.4° | 130.8° |
| N3 | C38 | C37 | F2 | 126.6° | 87.3° |
| C38 | N3 | C35 | C39 | 17.6° | 0.4° |
| C38 | N3 | C35 | C36 | 170.0° | 179.6° |
| C38 | N3 | C35 | C34 | 160.1° | 179.6° |
| C38 | N3 | C36 | H44 | 123.8° | 142.1° |
| C38 | N3 | C36 | H45 | 106.8° | 87.5° |
| N3 | C38 | C37 | H46 | 103.5° | 139.8° |
| N3 | C38 | H47 | H48 | 132.4° | 130.8° |
| F2 | C37 | C36 | H46 | 128.2° | 132.7° |
| F2 | C37 | C36 | N3 | 128.5° | 87.5° |
| F2 | C37 | C36 | H44 | 116.2° | 27.3° |
| F2 | C37 | C36 | H45 | 13.2° | 157.7° |
| F2 | C37 | C38 | H47 | 11.4° | 157.7° |
| F2 | C37 | C38 | H48 | 118.1° | 27.2° |
| C37 | C36 | N3 | C35 | 163.7° | 152.9° |
| C37 | C36 | N3 | H44 | 115.3° | 114.7° |
| C37 | C36 | N3 | H45 | 115.3° | 114.9° |
| C37 | C36 | H44 | H45 | 132.3° | 130.8° |
| C36 | C37 | C38 | H47 | 107.4° | 88.7° |
| C36 | C37 | C38 | H48 | 123.0° | 140.8° |
| C8 | C9 | N1 | H6 | 115.1° | 114.3° |
| C8 | C9 | N1 | H7 | 115.1° | 114.3° |
| C9 | C8 | F1 | C7 | 104.3° | 96.8° |
| C9 | C8 | F1 | H5 | 128.7° | 131.7° |
| C9 | C8 | C7 | H5 | 112.0° | 114.5° |
| C8 | C9 | N1 | C6 | 174.5° | 137.6° |
| C8 | C9 | N1 | C7 | 0.1° | 24.7° |
| C9 | C8 | C7 | H3 | 115.1° | 90.6° |
| C9 | C8 | C7 | H4 | 115.3° | 138.2° |
| C8 | C9 | H6 | H7 | 132.7° | 131.8° |
| C9 | N1 | C6 | C5 | 7.5° | 36.1° |
| N1 | C9 | C8 | F1 | 117.5° | 138.1° |
| C9 | N1 | C6 | C7 | 173.0° | 99.2° |
| C9 | N1 | C6 | C10 | 175.2° | 143.9° |
| C9 | N1 | C7 | H3 | 115.1° | 89.7° |
| C9 | N1 | C7 | H4 | 115.3° | 139.1° |
| N1 | C9 | C8 | H5 | 112.1° | 90.7° |
| N1 | C9 | H6 | H7 | 132.7° | 131.7° |
| C3 | SI1 | C40 | C4 | 119.3° | 120.5° |
| C3 | SI1 | C40 | C39 | 56.8° | 58.6° |
| C3 | SI1 | C4 | C5 | 58.9° | 59.8° |
| C3 | SI1 | C40 | C32 | 119.7° | 120.0° |
| C3 | SI1 | C4 | C12 | 120.1° | 120.5° |
| SI1 | C3 | H11 | H12 | 120.0° | 120.0° |
| SI1 | C3 | H11 | H13 | 120.0° | 120.0° |
| SI1 | C3 | H12 | H13 | 120.0° | 119.9° |
| C3 | SI1 | C1 | H14 | 180.0° | 60.0° |
| C3 | SI1 | C1 | H15 | 60.0° | 180.0° |
| C3 | SI1 | C1 | H16 | 60.0° | 60.0° |
| SI1 | C40 | C39 | C32 | 176.5° | 178.4° |
| SI1 | C40 | C39 | C35 | 178.6° | 179.7° |
| C40 | SI1 | C4 | C5 | 176.9° | 179.7° |
| C40 | SI1 | C4 | C12 | 2.0° | 0.0° |
| SI1 | C40 | C32 | C13 | 4.9° | 0.8° |
| SI1 | C40 | C32 | C33 | 179.9° | 179.9° |
| C40 | SI1 | C3 | H11 | 55.7° | 179.0° |
| C40 | SI1 | C3 | H12 | 64.4° | 61.0° |
| C40 | SI1 | C3 | H13 | 175.7° | 59.0° |
| C40 | SI1 | C1 | H14 | 59.1° | 59.0° |
| C40 | SI1 | C1 | H15 | 179.1° | 61.0° |
| C40 | SI1 | C1 | H16 | 60.9° | 179.0° |
| SI1 | C40 | C39 | H49 | 1.4° | 0.0° |
| C4 | SI1 | C40 | C39 | 176.1° | 179.0° |
| SI1 | C4 | C5 | C12 | 178.9° | 179.7° |
| SI1 | C4 | C5 | C6 | 180.0° | 179.7° |
| C4 | SI1 | C40 | C32 | 0.4° | 0.5° |
| SI1 | C4 | C12 | C13 | 1.7° | 0.3° |
| SI1 | C4 | C12 | C11 | 179.0° | 179.7° |
| SI1 | C4 | C5 | H1 | 0.0° | 0.4° |
| C4 | SI1 | C3 | H11 | 60.9° | 59.0° |
| C4 | SI1 | C3 | H12 | 179.0° | 61.0° |
| C4 | SI1 | C3 | H13 | 59.1° | 179.1° |
| C4 | SI1 | C1 | H14 | 59.9° | 179.0° |
| C4 | SI1 | C1 | H15 | 60.1° | 61.0° |
| C4 | SI1 | C1 | H16 | 179.9° | 59.0° |
| C21 | C20 | O2 | H22 | 120.0° | 120.0° |
| C21 | C20 | O2 | H23 | 120.0° | 120.1° |
| C21 | C20 | O2 | C19 | 171.5° | 180.0° |
| C21 | C20 | H22 | H23 | 120.1° | 120.0° |
| C20 | C21 | H24 | H25 | 119.7° | 120.0° |
| O1 | C17 | N2 | C18 | 2.3° | 0.1° |
| O1 | C17 | N2 | C16 | 177.8° | 179.9° |
| O1 | C17 | C16 | C15 | 22.7° | 0.1° |
| O1 | C17 | C16 | C28 | 158.9° | 180.0° |
| O1 | C17 | N2 | H10 | 177.8° | 179.9° |
| C40 | C39 | C35 | H49 | 180.0° | 179.7° |
| C40 | C39 | C35 | N3 | 177.5° | 179.4° |
| C40 | C39 | C35 | C34 | 0.2° | 0.6° |
| C39 | C40 | C32 | C13 | 178.5° | 179.3° |
| C39 | C40 | C32 | C33 | 3.3° | 1.4° |
| C39 | C35 | N3 | C34 | 177.7° | 180.0° |
| C39 | C35 | N3 | C36 | 172.4° | 180.0° |
| C35 | C39 | C40 | C32 | 2.1° | 1.4° |
| C39 | C35 | C34 | C33 | 0.4° | 0.1° |
| C39 | C35 | C34 | H43 | 179.6° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 177.7° | 179.9° |
| C4 | C5 | C6 | C10 | 0.5° | 0.0° |
| C5 | C4 | C12 | C13 | 179.4° | 179.9° |
| C5 | C4 | C12 | C11 | 2.1° | 0.1° |
| C6 | C5 | C4 | C12 | 1.1° | 0.1° |
| C5 | C6 | N1 | C10 | 177.2° | 180.0° |
| C5 | C6 | N1 | C7 | 165.4° | 135.3° |
| C5 | C6 | C10 | C11 | 1.0° | 0.0° |
| C5 | C6 | C10 | H8 | 179.0° | 180.0° |
| N3 | C35 | C34 | C33 | 178.2° | 180.0° |
| N3 | C35 | C34 | H43 | 1.8° | 0.1° |
| C35 | N3 | C36 | H44 | 48.5° | 38.2° |
| C35 | N3 | C36 | H45 | 81.0° | 92.2° |
| C35 | N3 | C38 | H47 | 81.1° | 92.2° |
| C35 | N3 | C38 | H48 | 48.4° | 38.3° |
| N3 | C35 | C39 | H49 | 2.5° | 0.9° |
| C36 | N3 | C35 | C34 | 9.9° | 0.0° |
| N3 | C36 | H44 | H45 | 132.3° | 130.8° |
| N3 | C36 | C37 | H46 | 103.4° | 139.8° |
| C36 | N3 | C38 | H47 | 106.8° | 87.5° |
| C36 | N3 | C38 | H48 | 123.7° | 142.0° |
| F1 | C8 | C7 | H5 | 128.7° | 131.1° |
| F1 | C8 | C7 | N1 | 119.4° | 138.2° |
| F1 | C8 | C7 | H3 | 4.2° | 23.7° |
| F1 | C8 | C7 | H4 | 125.4° | 107.5° |
| F1 | C8 | C9 | H6 | 127.4° | 107.6° |
| F1 | C8 | C9 | H7 | 2.4° | 23.8° |
| C8 | C7 | N1 | C6 | 174.6° | 137.5° |
| C8 | C7 | N1 | H3 | 115.2° | 114.4° |
| C8 | C7 | N1 | H4 | 115.2° | 114.4° |
| C8 | C7 | H3 | H4 | 132.5° | 131.6° |
| C7 | C8 | C9 | H6 | 115.2° | 138.0° |
| C7 | C8 | C9 | H7 | 115.0° | 90.6° |
| C40 | C32 | C13 | C33 | 175.2° | 179.3° |
| C40 | C32 | C13 | C12 | 10.2° | 0.7° |
| C40 | C32 | C33 | C34 | 2.8° | 0.6° |
| C40 | C32 | C13 | C14 | 166.2° | 179.4° |
| C40 | C32 | C33 | H42 | 177.3° | 179.4° |
| C32 | C40 | C39 | H49 | 177.9° | 178.3° |
| C4 | C12 | C13 | C32 | 8.3° | 0.0° |
| C4 | C12 | C13 | C11 | 177.3° | 180.0° |
| C4 | C12 | C11 | C10 | 2.6° | 0.0° |
| C4 | C12 | C13 | C14 | 168.1° | 180.0° |
| C12 | C4 | C5 | H1 | 178.9° | 180.0° |
| C4 | C12 | C11 | H2 | 177.4° | 179.9° |
| N1 | C6 | C10 | C11 | 178.3° | 180.0° |
| N1 | C6 | C5 | H1 | 2.3° | 0.0° |
| C6 | N1 | C7 | H3 | 59.4° | 23.2° |
| C6 | N1 | C7 | H4 | 70.2° | 108.1° |
| C6 | N1 | C9 | H6 | 70.4° | 108.1° |
| C6 | N1 | C9 | H7 | 59.3° | 23.2° |
| N1 | C6 | C10 | H8 | 1.7° | 0.0° |
| C7 | N1 | C6 | C10 | 11.8° | 44.7° |
| N1 | C7 | H3 | H4 | 132.5° | 131.7° |
| N1 | C7 | C8 | H5 | 111.9° | 90.7° |
| C7 | N1 | C9 | H6 | 115.2° | 139.0° |
| C7 | N1 | C9 | H7 | 115.0° | 89.7° |
| C35 | C34 | C33 | C32 | 0.9° | 0.1° |
| C35 | C34 | C33 | H43 | 180.0° | 179.9° |
| C35 | C34 | C33 | H42 | 179.2° | 179.9° |
| C34 | C35 | C39 | H49 | 179.8° | 179.1° |
| C6 | C10 | C11 | C12 | 2.1° | 0.0° |
| C6 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C10 | C11 | H2 | 177.9° | 180.0° |
| C20 | O2 | C19 | C18 | 105.3° | 180.0° |
| C20 | O2 | C19 | H20 | 135.0° | 60.0° |
| C20 | O2 | C19 | H21 | 14.5° | 60.0° |
| O2 | C20 | H22 | H23 | 120.1° | 120.0° |
| O2 | C20 | C21 | H24 | 68.3° | 175.0° |
| O2 | C20 | C21 | H25 | 171.9° | 55.0° |
| O2 | C19 | C18 | N2 | 159.2° | 65.0° |
| O2 | C19 | C18 | H20 | 119.7° | 120.0° |
| O2 | C19 | C18 | H21 | 119.7° | 120.0° |
| O2 | C19 | C18 | H18 | 80.6° | 54.9° |
| O2 | C19 | C18 | H19 | 39.0° | 175.1° |
| O2 | C19 | H20 | H21 | 120.8° | 120.0° |
| C19 | O2 | C20 | H22 | 51.6° | 60.0° |
| C19 | O2 | C20 | H23 | 68.5° | 60.0° |
| N2 | C18 | C19 | H18 | 120.2° | 119.9° |
| N2 | C18 | C19 | H19 | 120.2° | 120.0° |
| C18 | N2 | C17 | H10 | 180.0° | 180.0° |
| C18 | N2 | C17 | C16 | 175.6° | 180.0° |
| N2 | C18 | H18 | H19 | 119.5° | 119.9° |
| N2 | C18 | C19 | H20 | 81.1° | 175.0° |
| N2 | C18 | C19 | H21 | 39.4° | 55.0° |
| C19 | C18 | N2 | C17 | 166.3° | 180.0° |
| C19 | C18 | N2 | H10 | 13.7° | 0.0° |
| C19 | C18 | H18 | H19 | 119.4° | 120.1° |
| C18 | C19 | H20 | H21 | 120.8° | 120.0° |
| N2 | C17 | C16 | C15 | 155.1° | 180.0° |
| N2 | C17 | C16 | C28 | 23.2° | 0.1° |
| C17 | N2 | C18 | H18 | 73.5° | 59.9° |
| C17 | N2 | C18 | H19 | 46.1° | 60.0° |
| C17 | C16 | C15 | C28 | 178.4° | 179.9° |
| C17 | C16 | C15 | C14 | 178.7° | 180.0° |
| C17 | C16 | C28 | C29 | 179.0° | 180.0° |
| C16 | C17 | N2 | H10 | 4.4° | 0.0° |
| C17 | C16 | C15 | H17 | 1.4° | 0.0° |
| C17 | C16 | C28 | H39 | 1.0° | 0.1° |
| C32 | C13 | C12 | C14 | 176.5° | 179.9° |
| C32 | C13 | C12 | C11 | 174.4° | 180.0° |
| C13 | C32 | C33 | C34 | 178.1° | 180.0° |
| C32 | C13 | C14 | C15 | 79.0° | 105.2° |
| C32 | C13 | C14 | C30 | 102.7° | 75.0° |
| C13 | C32 | C33 | H42 | 1.9° | 0.1° |
| C33 | C32 | C13 | C12 | 174.7° | 180.0° |
| C32 | C33 | C34 | H42 | 180.0° | 180.0° |
| C33 | C32 | C13 | C14 | 9.0° | 0.0° |
| C32 | C33 | C34 | H43 | 179.1° | 179.9° |
| C12 | C13 | C14 | C15 | 97.9° | 74.7° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | C30 | 80.4° | 105.0° |
| C13 | C12 | C11 | H2 | 0.0° | 0.1° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 9.2° | 0.0° |
| C12 | C11 | C10 | H8 | 177.9° | 180.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 178.7° | 179.7° |
| C16 | C15 | C14 | C30 | 0.4° | 0.0° |
| C15 | C16 | C28 | C29 | 0.6° | 0.1° |
| C15 | C16 | C28 | H39 | 179.4° | 180.0° |
| C15 | C14 | C13 | C30 | 178.3° | 179.8° |
| C14 | C15 | C16 | C28 | 0.2° | 0.1° |
| C15 | C14 | C30 | C29 | 0.6° | 0.0° |
| C15 | C14 | C30 | C31 | 178.1° | 179.8° |
| C13 | C14 | C30 | C29 | 178.8° | 179.8° |
| C13 | C14 | C30 | C31 | 0.1° | 0.0° |
| C13 | C14 | C15 | H17 | 1.3° | 0.2° |
| C16 | C28 | C29 | H39 | 180.0° | 180.0° |
| C16 | C28 | C29 | C30 | 0.4° | 0.0° |
| C28 | C16 | C15 | H17 | 179.8° | 179.9° |
| C16 | C28 | C29 | H40 | 179.6° | 180.0° |
| C14 | C30 | C29 | C28 | 0.2° | 0.1° |
| C14 | C30 | C29 | C31 | 178.8° | 179.8° |
| C14 | C30 | C31 | O4 | 73.0° | 0.0° |
| C14 | C30 | C31 | O5 | 108.7° | 180.0° |
| C30 | C14 | C15 | H17 | 179.6° | 180.0° |
| C14 | C30 | C29 | H40 | 179.8° | 180.0° |
| C28 | C29 | C30 | H40 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 178.6° | 179.7° |
| C29 | C30 | C31 | O4 | 105.7° | 179.8° |
| C29 | C30 | C31 | O5 | 72.6° | 0.2° |
| C30 | C29 | C28 | H39 | 179.6° | 180.0° |
| C30 | C31 | O4 | O5 | 178.2° | 180.0° |
| C31 | C30 | C29 | H40 | 1.4° | 0.2° |
| C30 | C31 | O5 | H41 | 178.2° | 180.0° |
| O4 | C31 | O5 | H41 | 0.0° | 0.0° |
| H2 | C11 | C10 | H8 | 2.1° | 0.0° |
| H3 | C7 | C8 | H5 | 132.9° | 154.9° |
| H4 | C7 | C8 | H5 | 3.3° | 23.7° |
| H5 | C8 | C9 | H6 | 3.1° | 23.6° |
| H5 | C8 | C9 | H7 | 132.8° | 155.0° |
| H10 | N2 | C18 | H18 | 106.5° | 120.1° |
| H10 | N2 | C18 | H19 | 133.8° | 120.0° |
| H11 | C3 | H12 | H13 | 120.0° | 120.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H18 | C18 | C19 | H20 | 39.1° | 65.1° |
| H18 | C18 | C19 | H21 | 159.6° | 174.9° |
| H19 | C18 | C19 | H20 | 158.7° | 55.0° |
| H19 | C18 | C19 | H21 | 80.7° | 64.9° |
| H22 | C20 | C21 | H24 | 51.7° | 65.0° |
| H22 | C20 | C21 | H25 | 68.1° | 175.0° |
| H23 | C20 | C21 | H24 | 171.7° | 55.0° |
| H23 | C20 | C21 | H25 | 51.9° | 65.1° |
| H26 | C22 | C23 | H28 | 55.5° | 180.0° |
| H26 | C22 | C23 | H29 | 62.5° | 60.0° |
| H27 | C22 | C23 | H28 | 175.2° | 60.0° |
| H27 | C22 | C23 | H29 | 57.3° | 180.0° |
| H28 | C23 | C24 | H30 | 140.9° | 180.0° |
| H28 | C23 | C24 | H31 | 100.1° | 60.0° |
| H29 | C23 | C24 | H30 | 23.0° | 60.0° |
| H29 | C23 | C24 | H31 | 141.9° | 180.0° |
| H30 | C24 | C25 | H32 | 156.4° | 180.0° |
| H30 | C24 | C25 | H33 | 38.2° | 60.0° |
| H31 | C24 | C25 | H32 | 84.6° | 60.0° |
| H31 | C24 | C25 | H33 | 157.2° | 180.0° |
| H32 | C25 | C26 | H34 | 133.1° | 180.0° |
| H32 | C25 | C26 | H35 | 14.1° | 60.0° |
| H33 | C25 | C26 | H34 | 108.7° | 60.0° |
| H33 | C25 | C26 | H35 | 132.3° | 180.0° |
| H34 | C26 | C27 | H36 | 59.5° | 60.0° |
| H34 | C26 | C27 | H37 | 60.5° | 60.0° |
| H34 | C26 | C27 | H38 | 179.5° | 179.9° |
| H35 | C26 | C27 | H36 | 59.6° | 180.0° |
| H35 | C26 | C27 | H37 | 179.5° | 60.0° |
| H35 | C26 | C27 | H38 | 60.5° | 59.9° |
| H36 | C27 | H37 | H38 | 120.0° | 120.0° |
| H39 | C28 | C29 | H40 | 0.4° | 0.0° |
| H42 | C33 | C34 | H43 | 0.8° | 0.0° |
| H44 | C36 | C37 | H46 | 11.9° | 105.4° |
| H45 | C36 | C37 | H46 | 141.3° | 25.0° |
| H46 | C37 | C38 | H47 | 141.3° | 24.9° |
| H46 | C37 | C38 | H48 | 11.8° | 105.6° |
