QHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C24 | sing | 1.53Å | 1.53Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C18 | S | sing | 1.81Å | 1.78Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| S | C17 | sing | 1.81Å | 1.78Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C16 | C25 | sing | 1.51Å | 1.54Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| O2 | C25 | doub | 1.21Å | 1.26Å | |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | O3 | sing | 1.34Å | 1.25Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.35Å | 1.35Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| O4 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N1 | sing | 1.35Å | 1.44Å | |
| C33 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.51Å | |
| O5 | C14 | doub | 1.21Å | 1.22Å | |
| N1 | C14 | sing | 1.35Å | 1.44Å | |
| N1 | C26 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.48Å | 1.51Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C9 | N | sing | 1.47Å | 1.50Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | N | sing | 1.47Å | 1.50Å | |
| N | C8 | sing | 1.47Å | 1.51Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C41 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C33 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H33 | sing | 1.08Å | 1.08Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.08Å | 1.08Å | |
| C39 | H42 | sing | 1.08Å | 1.08Å | |
| C40 | H43 | sing | 1.08Å | 1.08Å | |
| C41 | H44 | sing | 1.08Å | 1.08Å | |
| C2 | H45 | sing | 1.08Å | 1.08Å | |
| C1 | H46 | sing | 1.08Å | 1.08Å | |
| C3 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 111.7° | 109.5° |
| C21 | C20 | C19 | 112.5° | 109.5° |
| C21 | C20 | H6 | 108.7° | 109.5° |
| C21 | C20 | H7 | 108.7° | 109.5° |
| C20 | C21 | H8 | 108.9° | 109.5° |
| C20 | C21 | H9 | 108.9° | 109.5° |
| C21 | C22 | C23 | 111.3° | 109.5° |
| C22 | C21 | H8 | 108.9° | 109.5° |
| C22 | C21 | H9 | 108.9° | 109.5° |
| C21 | C22 | H10 | 109.0° | 109.5° |
| C21 | C22 | H11 | 109.0° | 109.4° |
| C20 | C19 | C18 | 111.9° | 109.4° |
| C20 | C19 | C24 | 109.9° | 109.4° |
| C19 | C20 | H6 | 108.7° | 109.5° |
| C19 | C20 | H7 | 108.7° | 109.4° |
| C20 | C19 | H28 | 107.8° | 109.5° |
| C22 | C23 | C24 | 111.8° | 109.5° |
| C23 | C22 | H10 | 109.0° | 109.5° |
| C23 | C22 | H11 | 109.0° | 109.5° |
| C22 | C23 | H29 | 108.9° | 109.4° |
| C22 | C23 | H30 | 108.9° | 109.4° |
| C18 | C19 | C24 | 111.4° | 109.5° |
| C19 | C18 | S | 116.9° | 109.5° |
| C19 | C18 | H26 | 107.6° | 109.5° |
| C19 | C18 | H27 | 107.6° | 109.4° |
| C18 | C19 | H28 | 107.8° | 109.5° |
| C19 | C24 | C23 | 113.0° | 109.5° |
| C19 | C24 | H12 | 108.6° | 109.5° |
| C19 | C24 | H13 | 108.6° | 109.5° |
| C24 | C19 | H28 | 107.8° | 109.5° |
| O1 | S | C18 | 108.5° | 108.6° |
| O1 | S | C17 | 108.8° | 108.6° |
| O1 | S | O | 117.3° | 119.2° |
| C18 | S | C17 | 104.0° | 101.9° |
| C18 | S | O | 109.1° | 108.6° |
| S | C18 | H26 | 107.6° | 109.5° |
| S | C18 | H27 | 107.6° | 109.5° |
| C23 | C24 | H12 | 108.6° | 109.4° |
| C23 | C24 | H13 | 108.6° | 109.4° |
| C24 | C23 | H29 | 108.8° | 109.5° |
| C24 | C23 | H30 | 108.9° | 109.5° |
| C17 | S | O | 108.4° | 108.6° |
| S | C17 | C16 | 117.7° | 109.5° |
| S | C17 | H4 | 107.4° | 109.4° |
| S | C17 | H5 | 107.4° | 109.5° |
| C17 | C16 | C25 | 109.8° | 109.5° |
| C17 | C16 | N2 | 111.9° | 109.5° |
| C16 | C17 | H4 | 107.4° | 109.5° |
| C16 | C17 | H5 | 107.4° | 109.5° |
| C17 | C16 | H24 | 107.5° | 109.4° |
| C31 | C30 | C32 | 121.1° | 120.0° |
| C31 | C30 | C29 | 121.1° | 120.0° |
| C30 | C31 | H19 | 109.5° | 109.5° |
| C30 | C31 | H20 | 109.5° | 109.5° |
| C30 | C31 | H21 | 109.4° | 109.5° |
| C25 | C16 | N2 | 110.4° | 109.5° |
| C16 | C25 | O2 | 117.1° | 120.0° |
| C16 | C25 | O3 | 117.3° | 120.0° |
| C25 | C16 | H24 | 108.0° | 109.5° |
| C16 | N2 | C15 | 122.2° | 120.0° |
| C16 | N2 | H23 | 118.9° | 119.9° |
| N2 | C16 | H24 | 109.0° | 109.4° |
| O2 | C25 | O3 | 125.5° | 120.0° |
| C32 | C30 | C29 | 117.8° | 120.0° |
| C30 | C32 | C33 | 121.2° | 120.0° |
| C30 | C32 | H18 | 119.4° | 120.0° |
| C30 | C29 | C28 | 121.2° | 120.0° |
| C30 | C29 | H22 | 119.4° | 120.0° |
| C25 | O3 | H25 | 109.5° | 117.1° |
| C32 | C33 | C27 | 120.8° | 120.0° |
| C32 | C33 | H17 | 119.6° | 120.0° |
| C33 | C32 | H18 | 119.4° | 120.0° |
| N2 | C15 | O4 | 123.6° | 120.0° |
| N2 | C15 | N1 | 116.0° | 120.0° |
| C15 | N2 | H23 | 118.9° | 120.0° |
| C29 | C28 | C27 | 120.8° | 120.0° |
| C29 | C28 | H16 | 119.6° | 120.0° |
| C28 | C29 | H22 | 119.4° | 120.0° |
| O4 | C15 | N1 | 120.4° | 120.0° |
| C15 | N1 | C14 | 124.0° | 120.0° |
| C15 | N1 | C26 | 116.1° | 120.0° |
| C33 | C27 | C28 | 118.2° | 120.0° |
| C33 | C27 | C26 | 121.0° | 120.0° |
| C27 | C33 | H17 | 119.6° | 120.0° |
| C28 | C27 | C26 | 120.8° | 120.0° |
| C27 | C28 | H16 | 119.6° | 120.0° |
| C27 | C26 | N1 | 113.9° | 109.5° |
| C27 | C26 | H14 | 108.3° | 109.5° |
| C27 | C26 | H15 | 108.4° | 109.5° |
| O5 | C14 | N1 | 119.6° | 120.0° |
| O5 | C14 | C13 | 118.7° | 120.0° |
| C14 | N1 | C26 | 119.9° | 120.1° |
| N1 | C14 | C13 | 121.6° | 120.0° |
| N1 | C26 | H14 | 108.4° | 109.5° |
| N1 | C26 | H15 | 108.3° | 109.4° |
| C14 | C13 | C12 | 116.9° | 120.3° |
| C14 | C13 | C34 | 124.4° | 120.2° |
| C13 | C12 | C11 | 120.9° | 119.7° |
| C12 | C13 | C34 | 118.4° | 119.5° |
| C13 | C12 | H31 | 119.6° | 120.2° |
| C12 | C11 | C10 | 120.9° | 120.6° |
| C11 | C12 | H31 | 119.6° | 120.1° |
| C12 | C11 | H32 | 119.5° | 119.7° |
| C13 | C34 | C35 | 121.4° | 120.3° |
| C13 | C34 | H33 | 119.3° | 119.9° |
| C11 | C10 | C35 | 119.0° | 119.9° |
| C11 | C10 | C9 | 119.1° | 118.3° |
| C10 | C11 | H32 | 119.5° | 119.7° |
| C34 | C35 | C10 | 119.3° | 120.0° |
| C34 | C35 | C36 | 119.5° | 118.4° |
| C35 | C34 | H33 | 119.3° | 119.8° |
| C35 | C10 | C9 | 121.9° | 121.8° |
| C10 | C35 | C36 | 121.1° | 121.6° |
| C10 | C9 | N | 111.8° | 110.5° |
| C10 | C9 | H34 | 108.9° | 109.3° |
| C10 | C9 | H35 | 108.9° | 109.3° |
| C35 | C36 | C37 | 112.1° | 110.0° |
| C35 | C36 | H36 | 108.8° | 109.4° |
| C35 | C36 | H37 | 108.8° | 109.4° |
| C9 | N | C37 | 110.4° | 110.2° |
| C9 | N | C8 | 120.4° | 111.0° |
| N | C9 | H34 | 108.9° | 109.3° |
| N | C9 | H35 | 108.9° | 109.2° |
| C36 | C37 | N | 111.6° | 108.5° |
| C37 | C36 | H36 | 108.8° | 109.4° |
| C37 | C36 | H37 | 108.8° | 109.4° |
| C36 | C37 | H38 | 108.9° | 109.7° |
| C36 | C37 | H39 | 108.9° | 109.6° |
| C2 | C1 | C | 119.1° | 120.2° |
| C1 | C2 | C5 | 121.3° | 119.9° |
| C1 | C2 | H45 | 119.3° | 120.1° |
| C2 | C1 | H46 | 120.5° | 120.0° |
| C1 | C | CL | 119.1° | 119.9° |
| C1 | C | C3 | 121.4° | 120.2° |
| C | C1 | H46 | 120.5° | 119.9° |
| C2 | C5 | C6 | 120.4° | 120.1° |
| C2 | C5 | C4 | 118.0° | 119.8° |
| C5 | C2 | H45 | 119.4° | 120.1° |
| C37 | N | C8 | 109.9° | 111.0° |
| N | C37 | H38 | 108.9° | 109.6° |
| N | C37 | H39 | 108.9° | 109.6° |
| N | C8 | C7 | 114.4° | 109.5° |
| N | C8 | H2 | 108.3° | 109.5° |
| N | C8 | H3 | 108.2° | 109.5° |
| CL | C | C3 | 119.5° | 119.9° |
| C | C3 | C4 | 119.0° | 120.1° |
| C | C3 | H47 | 120.5° | 119.9° |
| C6 | C5 | C4 | 121.4° | 120.1° |
| C5 | C6 | C7 | 123.2° | 120.1° |
| C5 | C6 | C41 | 117.5° | 120.1° |
| C5 | C4 | C3 | 121.2° | 119.9° |
| C5 | C4 | H1 | 119.4° | 120.1° |
| C8 | C7 | C6 | 123.5° | 120.0° |
| C8 | C7 | C38 | 117.1° | 120.1° |
| C7 | C8 | H2 | 108.2° | 109.4° |
| C7 | C8 | H3 | 108.2° | 109.4° |
| C6 | C7 | C38 | 119.1° | 119.9° |
| C7 | C6 | C41 | 119.2° | 119.7° |
| C7 | C38 | C39 | 120.8° | 120.1° |
| C7 | C38 | H41 | 119.6° | 120.0° |
| C6 | C41 | C40 | 120.5° | 119.9° |
| C6 | C41 | H44 | 119.8° | 120.1° |
| C38 | C39 | C40 | 120.1° | 120.2° |
| C39 | C38 | H41 | 119.6° | 119.9° |
| C38 | C39 | H42 | 119.9° | 119.9° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C4 | C3 | H47 | 120.5° | 120.0° |
| C41 | C40 | C39 | 120.3° | 120.1° |
| C41 | C40 | H43 | 119.8° | 120.0° |
| C40 | C41 | H44 | 119.7° | 120.0° |
| C40 | C39 | H42 | 120.0° | 119.9° |
| C39 | C40 | H43 | 119.9° | 119.9° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.4° |
| H19 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H26 | C18 | H27 | 109.5° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| H34 | C9 | H35 | 109.5° | 109.3° |
| H36 | C36 | H37 | 109.5° | 109.3° |
| H38 | C37 | H39 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H8 | 120.4° | 120.0° |
| C20 | C21 | C22 | H9 | 120.3° | 120.0° |
| C21 | C20 | C19 | H6 | 120.5° | 120.0° |
| C21 | C20 | C19 | H7 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 18.5° | 60.0° |
| C21 | C20 | C19 | C18 | 173.4° | 180.0° |
| C21 | C20 | C19 | C24 | 62.3° | 60.0° |
| C21 | C20 | H6 | H7 | 118.6° | 120.0° |
| C20 | C21 | H8 | H9 | 119.0° | 120.0° |
| C20 | C21 | C22 | H10 | 101.8° | 180.0° |
| C20 | C21 | C22 | H11 | 138.8° | 60.0° |
| C21 | C20 | C19 | H28 | 55.0° | 60.0° |
| C22 | C21 | C20 | C19 | 41.7° | 60.0° |
| C21 | C22 | C23 | H10 | 120.3° | 120.0° |
| C21 | C22 | C23 | H11 | 120.3° | 120.0° |
| C21 | C22 | C23 | C24 | 60.9° | 60.0° |
| C22 | C21 | C20 | H6 | 78.7° | 60.0° |
| C22 | C21 | C20 | H7 | 162.2° | 180.0° |
| C22 | C21 | H8 | H9 | 119.0° | 120.0° |
| C21 | C22 | H10 | H11 | 119.2° | 120.0° |
| C21 | C22 | C23 | H29 | 178.7° | 60.1° |
| C21 | C22 | C23 | H30 | 59.4° | 180.0° |
| C20 | C19 | C18 | C24 | 123.5° | 120.0° |
| C20 | C19 | C18 | H28 | 118.4° | 120.0° |
| C20 | C19 | C24 | H28 | 117.3° | 120.0° |
| C20 | C19 | C18 | S | 141.1° | 175.0° |
| C20 | C19 | C24 | C23 | 19.1° | 60.0° |
| C19 | C20 | H6 | H7 | 118.6° | 120.0° |
| C19 | C20 | C21 | H8 | 78.6° | 60.0° |
| C19 | C20 | C21 | H9 | 162.1° | 180.0° |
| C20 | C19 | C24 | H12 | 101.4° | 60.0° |
| C20 | C19 | C24 | H13 | 139.7° | 180.0° |
| C20 | C19 | C18 | H26 | 97.8° | 55.0° |
| C20 | C19 | C18 | H27 | 20.0° | 65.0° |
| C22 | C23 | C24 | C19 | 40.1° | 60.0° |
| C22 | C23 | C24 | H29 | 120.4° | 120.0° |
| C22 | C23 | C24 | H30 | 120.3° | 120.0° |
| C23 | C22 | C21 | H8 | 138.8° | 60.0° |
| C23 | C22 | C21 | H9 | 101.8° | 180.0° |
| C23 | C22 | H10 | H11 | 119.1° | 120.0° |
| C22 | C23 | C24 | H12 | 160.6° | 60.0° |
| C22 | C23 | C24 | H13 | 80.4° | 180.0° |
| C22 | C23 | H29 | H30 | 118.9° | 119.9° |
| C18 | C19 | C24 | H28 | 118.1° | 120.1° |
| C19 | C18 | S | O1 | 82.5° | 65.5° |
| C19 | C18 | S | H26 | 121.1° | 120.0° |
| C19 | C18 | S | H27 | 121.1° | 120.0° |
| C18 | C19 | C24 | C23 | 143.8° | 180.0° |
| C19 | C18 | S | C17 | 161.8° | 180.0° |
| C19 | C18 | S | O | 46.4° | 65.5° |
| C18 | C19 | C20 | H6 | 66.1° | 60.0° |
| C18 | C19 | C20 | H7 | 53.0° | 60.0° |
| C18 | C19 | C24 | H12 | 23.2° | 60.0° |
| C18 | C19 | C24 | H13 | 95.7° | 60.0° |
| C19 | C18 | H26 | H27 | 116.6° | 120.0° |
| C24 | C19 | C18 | S | 95.4° | 65.0° |
| C19 | C24 | C23 | H12 | 120.5° | 120.1° |
| C19 | C24 | C23 | H13 | 120.5° | 120.0° |
| C24 | C19 | C20 | H6 | 58.2° | 60.0° |
| C24 | C19 | C20 | H7 | 177.3° | 180.0° |
| C19 | C24 | H12 | H13 | 118.4° | 120.0° |
| C24 | C19 | C18 | H26 | 25.7° | 175.0° |
| C24 | C19 | C18 | H27 | 143.6° | 54.9° |
| C19 | C24 | C23 | H29 | 160.5° | 59.9° |
| C19 | C24 | C23 | H30 | 80.2° | 180.0° |
| O1 | S | C18 | C17 | 115.7° | 114.5° |
| O1 | S | C18 | O | 128.9° | 131.0° |
| O1 | S | C17 | O | 128.6° | 131.0° |
| O1 | S | C17 | C16 | 167.9° | 65.5° |
| O1 | S | C17 | H4 | 46.7° | 54.5° |
| O1 | S | C17 | H5 | 70.9° | 174.5° |
| O1 | S | C18 | H26 | 156.5° | 54.5° |
| O1 | S | C18 | H27 | 38.6° | 174.5° |
| C18 | S | C17 | O | 115.9° | 114.5° |
| C18 | S | C17 | C16 | 52.4° | 180.0° |
| C18 | S | C17 | H4 | 68.7° | 60.0° |
| C18 | S | C17 | H5 | 173.6° | 60.0° |
| S | C18 | H26 | H27 | 116.6° | 120.0° |
| S | C18 | C19 | H28 | 22.7° | 55.0° |
| C24 | C23 | C22 | H10 | 59.4° | 180.0° |
| C24 | C23 | C22 | H11 | 178.8° | 60.0° |
| C23 | C24 | H12 | H13 | 118.4° | 119.9° |
| C23 | C24 | C19 | H28 | 98.2° | 60.0° |
| C24 | C23 | H29 | H30 | 118.9° | 120.1° |
| S | C17 | C16 | H4 | 121.2° | 120.0° |
| S | C17 | C16 | H5 | 121.2° | 120.0° |
| S | C17 | C16 | C25 | 177.7° | 180.0° |
| S | C17 | C16 | N2 | 54.7° | 59.9° |
| S | C17 | H4 | H5 | 116.3° | 120.0° |
| S | C17 | C16 | H24 | 65.0° | 60.0° |
| C17 | S | C18 | H26 | 40.8° | 60.0° |
| C17 | S | C18 | H27 | 77.1° | 60.0° |
| O | S | C17 | C16 | 63.5° | 65.5° |
| O | S | C17 | H4 | 175.3° | 174.4° |
| O | S | C17 | H5 | 57.7° | 54.5° |
| O | S | C18 | H26 | 74.7° | 174.5° |
| O | S | C18 | H27 | 167.5° | 54.5° |
| C17 | C16 | C25 | N2 | 123.9° | 120.0° |
| C17 | C16 | C25 | H24 | 117.0° | 120.0° |
| C17 | C16 | N2 | H24 | 118.8° | 119.9° |
| C17 | C16 | C25 | O2 | 77.5° | 120.0° |
| C17 | C16 | C25 | O3 | 102.6° | 60.0° |
| C17 | C16 | N2 | C15 | 154.2° | 155.0° |
| C16 | C17 | H4 | H5 | 116.3° | 120.0° |
| C17 | C16 | N2 | H23 | 25.8° | 25.0° |
| C31 | C30 | C32 | C29 | 179.2° | 179.7° |
| C31 | C30 | C32 | C33 | 179.0° | 180.0° |
| C31 | C30 | C29 | C28 | 179.0° | 179.7° |
| C31 | C30 | C32 | H18 | 1.0° | 0.1° |
| C30 | C31 | H19 | H20 | 120.0° | 120.0° |
| C30 | C31 | H19 | H21 | 120.0° | 120.0° |
| C30 | C31 | H20 | H21 | 119.9° | 120.0° |
| C31 | C30 | C29 | H22 | 1.0° | 0.3° |
| C25 | C16 | N2 | H24 | 118.5° | 120.0° |
| C16 | C25 | O2 | O3 | 179.9° | 180.0° |
| C25 | C16 | N2 | C15 | 83.2° | 84.9° |
| C25 | C16 | C17 | H4 | 61.1° | 60.0° |
| C25 | C16 | C17 | H5 | 56.5° | 59.9° |
| C25 | C16 | N2 | H23 | 96.9° | 95.0° |
| C16 | C25 | O3 | H25 | 179.9° | 180.0° |
| N2 | C16 | C25 | O2 | 158.5° | 0.0° |
| N2 | C16 | C25 | O3 | 21.4° | 180.0° |
| C16 | N2 | C15 | H23 | 180.0° | 180.0° |
| C16 | N2 | C15 | O4 | 4.1° | 0.1° |
| C16 | N2 | C15 | N1 | 176.2° | 179.9° |
| N2 | C16 | C17 | H4 | 175.8° | 60.0° |
| N2 | C16 | C17 | H5 | 66.5° | 180.0° |
| O2 | C25 | C16 | H24 | 39.4° | 120.0° |
| O2 | C25 | O3 | H25 | 0.0° | 0.0° |
| C30 | C32 | C33 | H18 | 180.0° | 179.9° |
| C32 | C30 | C29 | C28 | 0.2° | 0.6° |
| C30 | C32 | C33 | C27 | 0.3° | 0.0° |
| C30 | C32 | C33 | H17 | 179.8° | 180.0° |
| C32 | C30 | C31 | H19 | 90.4° | 90.0° |
| C32 | C30 | C31 | H20 | 149.5° | 150.0° |
| C32 | C30 | C31 | H21 | 29.6° | 30.0° |
| C32 | C30 | C29 | H22 | 179.8° | 180.0° |
| C29 | C30 | C32 | C33 | 0.2° | 0.3° |
| C30 | C29 | C28 | H22 | 180.0° | 179.4° |
| C30 | C29 | C28 | C27 | 0.3° | 0.6° |
| C30 | C29 | C28 | H16 | 179.7° | 179.7° |
| C29 | C30 | C32 | H18 | 179.8° | 179.7° |
| C29 | C30 | C31 | H19 | 90.4° | 89.7° |
| C29 | C30 | C31 | H20 | 29.6° | 30.3° |
| C29 | C30 | C31 | H21 | 149.6° | 150.3° |
| O3 | C25 | C16 | H24 | 140.5° | 60.0° |
| C32 | C33 | C27 | H17 | 180.0° | 180.0° |
| C32 | C33 | C27 | C28 | 0.4° | 0.0° |
| C32 | C33 | C27 | C26 | 178.0° | 180.0° |
| N2 | C15 | O4 | N1 | 179.6° | 180.0° |
| N2 | C15 | N1 | C14 | 6.5° | 180.0° |
| N2 | C15 | N1 | C26 | 171.1° | 0.3° |
| C15 | N2 | C16 | H24 | 35.3° | 35.1° |
| C29 | C28 | C27 | C33 | 0.4° | 0.3° |
| C29 | C28 | C27 | H16 | 180.0° | 179.7° |
| C29 | C28 | C27 | C26 | 178.0° | 179.7° |
| O4 | C15 | N1 | C14 | 173.8° | 0.0° |
| O4 | C15 | N1 | C26 | 8.6° | 179.7° |
| O4 | C15 | N2 | H23 | 175.8° | 180.0° |
| C15 | N1 | C26 | C27 | 72.7° | 85.9° |
| C15 | N1 | C14 | O5 | 16.1° | 6.7° |
| C15 | N1 | C14 | C26 | 177.5° | 179.7° |
| C15 | N1 | C14 | C13 | 166.9° | 173.4° |
| C15 | N1 | C26 | H14 | 166.7° | 34.2° |
| C15 | N1 | C26 | H15 | 48.0° | 154.1° |
| N1 | C15 | N2 | H23 | 3.8° | 0.0° |
| C33 | C27 | C28 | C26 | 178.4° | 180.0° |
| C33 | C27 | C26 | N1 | 116.2° | 83.2° |
| C33 | C27 | C26 | H14 | 123.1° | 156.7° |
| C33 | C27 | C26 | H15 | 4.4° | 36.7° |
| C33 | C27 | C28 | H16 | 179.6° | 180.0° |
| C27 | C33 | C32 | H18 | 179.7° | 180.0° |
| C28 | C27 | C26 | N1 | 65.5° | 96.8° |
| C28 | C27 | C26 | H14 | 55.2° | 23.2° |
| C28 | C27 | C26 | H15 | 173.9° | 143.2° |
| C28 | C27 | C33 | H17 | 179.7° | 180.0° |
| C27 | C28 | C29 | H22 | 179.7° | 180.0° |
| C27 | C26 | N1 | C14 | 105.0° | 94.4° |
| C27 | C26 | N1 | H14 | 120.7° | 120.0° |
| C27 | C26 | N1 | H15 | 120.7° | 120.0° |
| C27 | C26 | H14 | H15 | 118.0° | 120.0° |
| C26 | C27 | C28 | H16 | 2.0° | 0.0° |
| C26 | C27 | C33 | H17 | 2.0° | 0.0° |
| O5 | C14 | N1 | C13 | 177.0° | 179.9° |
| O5 | C14 | N1 | C26 | 161.5° | 173.1° |
| O5 | C14 | C13 | C12 | 44.3° | 114.7° |
| O5 | C14 | C13 | C34 | 130.3° | 65.5° |
| N1 | C14 | C13 | C12 | 132.7° | 65.2° |
| N1 | C14 | C13 | C34 | 52.7° | 114.5° |
| C14 | N1 | C26 | H14 | 15.6° | 145.6° |
| C14 | N1 | C26 | H15 | 134.3° | 25.6° |
| C26 | N1 | C14 | C13 | 15.5° | 6.9° |
| N1 | C26 | H14 | H15 | 118.0° | 119.9° |
| C14 | C13 | C12 | C34 | 174.9° | 179.7° |
| C14 | C13 | C12 | C11 | 174.6° | 179.9° |
| C14 | C13 | C34 | C35 | 175.0° | 180.0° |
| C14 | C13 | C12 | H31 | 5.4° | 0.2° |
| C14 | C13 | C34 | H33 | 5.0° | 0.2° |
| C13 | C12 | C11 | H31 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.1° |
| C12 | C13 | C34 | C35 | 0.5° | 0.3° |
| C13 | C12 | C11 | H32 | 178.9° | 180.0° |
| C12 | C13 | C34 | H33 | 179.5° | 180.0° |
| C11 | C12 | C13 | C34 | 0.3° | 0.2° |
| C12 | C11 | C10 | H32 | 180.0° | 179.9° |
| C12 | C11 | C10 | C35 | 1.1° | 0.2° |
| C12 | C11 | C10 | C9 | 176.6° | 179.5° |
| C13 | C34 | C35 | H33 | 180.0° | 179.8° |
| C13 | C34 | C35 | C10 | 0.5° | 0.2° |
| C13 | C34 | C35 | C36 | 178.5° | 179.9° |
| C34 | C13 | C12 | H31 | 179.7° | 180.0° |
| C11 | C10 | C35 | C34 | 0.3° | 0.1° |
| C11 | C10 | C35 | C9 | 177.6° | 179.7° |
| C11 | C10 | C35 | C36 | 179.3° | 179.7° |
| C11 | C10 | C9 | N | 163.9° | 162.7° |
| C10 | C11 | C12 | H31 | 178.9° | 179.8° |
| C11 | C10 | C9 | H34 | 43.5° | 42.4° |
| C11 | C10 | C9 | H35 | 75.7° | 77.1° |
| C34 | C35 | C10 | C36 | 179.0° | 179.8° |
| C34 | C35 | C10 | C9 | 177.3° | 179.6° |
| C34 | C35 | C36 | C37 | 163.5° | 163.2° |
| C34 | C35 | C36 | H36 | 43.1° | 43.0° |
| C34 | C35 | C36 | H37 | 76.1° | 76.6° |
| C35 | C10 | C9 | N | 18.5° | 17.7° |
| C10 | C35 | C36 | C37 | 15.5° | 17.1° |
| C35 | C10 | C11 | H32 | 178.9° | 179.9° |
| C10 | C35 | C34 | H33 | 179.5° | 179.9° |
| C35 | C10 | C9 | H34 | 138.9° | 137.9° |
| C35 | C10 | C9 | H35 | 101.9° | 102.6° |
| C10 | C35 | C36 | H36 | 135.8° | 137.2° |
| C10 | C35 | C36 | H37 | 104.9° | 103.1° |
| C9 | C10 | C35 | C36 | 1.7° | 0.6° |
| C10 | C9 | N | H34 | 120.3° | 120.3° |
| C10 | C9 | N | H35 | 120.4° | 120.2° |
| C10 | C9 | N | C37 | 48.9° | 52.6° |
| C10 | C9 | N | C8 | 178.7° | 176.0° |
| C9 | C10 | C11 | H32 | 3.4° | 0.4° |
| C10 | C9 | H34 | H35 | 118.9° | 119.5° |
| C35 | C36 | C37 | H36 | 120.4° | 120.1° |
| C35 | C36 | C37 | H37 | 120.4° | 120.1° |
| C35 | C36 | C37 | N | 46.5° | 50.5° |
| C36 | C35 | C34 | H33 | 1.5° | 0.3° |
| C35 | C36 | H36 | H37 | 118.8° | 119.7° |
| C35 | C36 | C37 | H38 | 73.8° | 69.2° |
| C35 | C36 | C37 | H39 | 166.9° | 170.2° |
| C9 | N | C37 | C36 | 65.2° | 71.3° |
| C9 | N | C37 | C8 | 135.1° | 123.4° |
| C9 | N | C8 | C7 | 44.4° | 75.8° |
| C9 | N | C8 | H2 | 76.3° | 164.3° |
| C9 | N | C8 | H3 | 165.1° | 44.2° |
| N | C9 | H34 | H35 | 119.0° | 119.5° |
| C9 | N | C37 | H38 | 55.1° | 48.4° |
| C9 | N | C37 | H39 | 174.5° | 169.0° |
| C36 | C37 | N | H38 | 120.3° | 119.8° |
| C36 | C37 | N | H39 | 120.3° | 119.7° |
| C36 | C37 | N | C8 | 159.7° | 165.2° |
| C37 | C36 | H36 | H37 | 118.8° | 119.8° |
| C36 | C37 | H38 | H39 | 119.0° | 120.5° |
| C2 | C1 | C | H46 | 180.0° | 179.9° |
| C1 | C2 | C5 | H45 | 180.0° | 179.9° |
| C2 | C1 | C | CL | 176.6° | 180.0° |
| C2 | C1 | C | C3 | 1.2° | 0.2° |
| C1 | C2 | C5 | C6 | 172.9° | 180.0° |
| C1 | C2 | C5 | C4 | 1.8° | 0.0° |
| C | C1 | C2 | C5 | 0.5° | 0.1° |
| C1 | C | CL | C3 | 177.9° | 179.9° |
| C1 | C | C3 | C4 | 1.5° | 0.4° |
| C | C1 | C2 | H45 | 179.5° | 180.0° |
| C1 | C | C3 | H47 | 178.5° | 179.8° |
| C2 | C5 | C6 | C4 | 174.6° | 180.0° |
| C2 | C5 | C6 | C7 | 115.9° | 58.9° |
| C2 | C5 | C6 | C41 | 60.7° | 120.8° |
| C2 | C5 | C4 | C3 | 1.5° | 0.2° |
| C2 | C5 | C4 | H1 | 178.4° | 179.9° |
| C5 | C2 | C1 | H46 | 179.5° | 180.0° |
| C37 | N | C8 | C7 | 174.4° | 161.3° |
| C37 | N | C8 | H2 | 53.6° | 41.3° |
| C37 | N | C8 | H3 | 64.9° | 78.8° |
| C37 | N | C9 | H34 | 169.3° | 172.9° |
| C37 | N | C9 | H35 | 71.4° | 67.7° |
| N | C37 | C36 | H36 | 166.9° | 170.7° |
| N | C37 | C36 | H37 | 73.9° | 69.6° |
| N | C37 | H38 | H39 | 119.0° | 120.5° |
| N | C8 | C7 | H2 | 120.8° | 120.0° |
| N | C8 | C7 | H3 | 120.7° | 120.0° |
| N | C8 | C7 | C6 | 110.9° | 73.3° |
| N | C8 | C7 | C38 | 75.1° | 106.7° |
| N | C8 | H2 | H3 | 117.8° | 120.1° |
| C8 | N | C9 | H34 | 61.0° | 63.7° |
| C8 | N | C9 | H35 | 58.3° | 55.8° |
| C8 | N | C37 | H38 | 80.0° | 75.0° |
| C8 | N | C37 | H39 | 39.3° | 45.5° |
| CL | C | C3 | C4 | 176.3° | 179.7° |
| CL | C | C1 | H46 | 3.4° | 0.1° |
| CL | C | C3 | H47 | 3.7° | 0.1° |
| C | C3 | C4 | C5 | 0.1° | 0.5° |
| C | C3 | C4 | H47 | 180.0° | 179.8° |
| C | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C | C1 | H46 | 178.8° | 179.8° |
| C5 | C6 | C7 | C8 | 13.0° | 0.0° |
| C5 | C6 | C7 | C41 | 176.6° | 179.7° |
| C5 | C6 | C7 | C38 | 173.0° | 180.0° |
| C6 | C5 | C4 | C3 | 173.1° | 179.8° |
| C5 | C6 | C41 | C40 | 175.9° | 179.8° |
| C6 | C5 | C4 | H1 | 6.9° | 0.1° |
| C5 | C6 | C41 | H44 | 4.2° | 0.0° |
| C6 | C5 | C2 | H45 | 7.1° | 0.1° |
| C4 | C5 | C6 | C7 | 69.5° | 121.1° |
| C4 | C5 | C6 | C41 | 113.8° | 59.2° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C2 | H45 | 178.2° | 179.9° |
| C5 | C4 | C3 | H47 | 179.9° | 179.7° |
| C8 | C7 | C6 | C38 | 173.9° | 180.0° |
| C8 | C7 | C6 | C41 | 170.4° | 179.7° |
| C8 | C7 | C38 | C39 | 170.9° | 180.0° |
| C7 | C8 | H2 | H3 | 117.7° | 119.9° |
| C8 | C7 | C38 | H41 | 9.0° | 0.1° |
| C6 | C7 | C38 | C39 | 3.4° | 0.0° |
| C7 | C6 | C41 | C40 | 0.9° | 0.5° |
| C6 | C7 | C8 | H2 | 9.9° | 46.7° |
| C6 | C7 | C8 | H3 | 128.4° | 166.7° |
| C6 | C7 | C38 | H41 | 176.6° | 179.9° |
| C7 | C6 | C41 | H44 | 179.1° | 179.7° |
| C38 | C7 | C6 | C41 | 3.5° | 0.3° |
| C7 | C38 | C39 | H41 | 180.0° | 179.9° |
| C7 | C38 | C39 | C40 | 0.5° | 0.0° |
| C38 | C7 | C8 | H2 | 164.1° | 133.3° |
| C38 | C7 | C8 | H3 | 45.6° | 13.3° |
| C7 | C38 | C39 | H42 | 179.5° | 180.0° |
| C6 | C41 | C40 | H44 | 180.0° | 179.8° |
| C6 | C41 | C40 | C39 | 2.0° | 0.5° |
| C6 | C41 | C40 | H43 | 178.0° | 179.7° |
| C38 | C39 | C40 | C41 | 2.2° | 0.2° |
| C38 | C39 | C40 | H42 | 180.0° | 180.0° |
| C38 | C39 | C40 | H43 | 177.8° | 180.0° |
| C41 | C40 | C39 | H43 | 180.0° | 179.8° |
| C41 | C40 | C39 | H42 | 177.8° | 179.8° |
| C40 | C39 | C38 | H41 | 179.5° | 180.0° |
| C39 | C40 | C41 | H44 | 178.0° | 179.7° |
| H1 | C4 | C3 | H47 | 0.1° | 0.0° |
| H4 | C17 | C16 | H24 | 56.1° | 180.0° |
| H5 | C17 | C16 | H24 | 173.8° | 60.1° |
| H6 | C20 | C21 | H8 | 160.9° | 179.9° |
| H6 | C20 | C21 | H9 | 41.6° | 60.0° |
| H6 | C20 | C19 | H28 | 175.5° | 180.0° |
| H7 | C20 | C21 | H8 | 41.8° | 60.0° |
| H7 | C20 | C21 | H9 | 77.5° | 60.0° |
| H7 | C20 | C19 | H28 | 65.4° | 60.0° |
| H8 | C21 | C22 | H10 | 18.6° | 60.0° |
| H8 | C21 | C22 | H11 | 100.9° | 180.0° |
| H9 | C21 | C22 | H10 | 137.9° | 60.0° |
| H9 | C21 | C22 | H11 | 18.4° | 60.0° |
| H10 | C22 | C23 | H29 | 61.0° | 60.0° |
| H10 | C22 | C23 | H30 | 179.7° | 60.0° |
| H11 | C22 | C23 | H29 | 58.4° | 180.0° |
| H11 | C22 | C23 | H30 | 60.9° | 60.1° |
| H12 | C24 | C19 | H28 | 141.3° | 180.0° |
| H12 | C24 | C23 | H29 | 79.0° | 180.0° |
| H12 | C24 | C23 | H30 | 40.3° | 60.0° |
| H13 | C24 | C19 | H28 | 22.4° | 60.0° |
| H13 | C24 | C23 | H29 | 39.9° | 60.1° |
| H13 | C24 | C23 | H30 | 159.2° | 60.0° |
| H16 | C28 | C29 | H22 | 0.3° | 0.3° |
| H17 | C33 | C32 | H18 | 0.3° | 0.1° |
| H19 | C31 | H20 | H21 | 120.0° | 120.0° |
| H23 | N2 | C16 | H24 | 144.7° | 144.9° |
| H26 | C18 | C19 | H28 | 143.8° | 64.9° |
| H27 | C18 | C19 | H28 | 98.4° | 175.0° |
| H31 | C12 | C11 | H32 | 1.1° | 0.1° |
| H36 | C36 | C37 | H38 | 46.6° | 50.9° |
| H36 | C36 | C37 | H39 | 72.7° | 69.7° |
| H37 | C36 | C37 | H38 | 165.8° | 170.6° |
| H37 | C36 | C37 | H39 | 46.5° | 50.0° |
| H41 | C38 | C39 | H42 | 0.5° | 0.0° |
| H42 | C39 | C40 | H43 | 2.2° | 0.0° |
| H43 | C40 | C41 | H44 | 2.0° | 0.1° |
| H45 | C2 | C1 | H46 | 0.5° | 0.1° |
