6PJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S3 | doub | 1.42Å | 1.62Å | |
| O12 | S3 | doub | 1.42Å | 1.63Å | |
| S3 | O11 | sing | 1.52Å | 1.63Å | |
| S3 | C37 | sing | 1.76Å | 1.60Å | |
| C37 | C38 | doub | 1.36Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.40Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| O14 | S4 | doub | 1.42Å | 1.63Å | |
| C35 | C36 | doub | 1.41Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.36Å | 1.40Å | Aromatic |
| C36 | C41 | sing | 1.42Å | 1.39Å | Aromatic |
| O15 | S4 | doub | 1.42Å | 1.62Å | |
| C39 | S4 | sing | 1.76Å | 1.61Å | |
| C39 | C40 | doub | 1.36Å | 1.40Å | Aromatic |
| S4 | O16 | sing | 1.52Å | 1.62Å | |
| C34 | C33 | doub | 1.41Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.41Å | 1.39Å | Aromatic |
| C41 | C42 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | N1 | sing | 1.39Å | 1.36Å | |
| C42 | C43 | sing | 1.51Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| O7 | C22 | doub | 1.21Å | 1.21Å | |
| N1 | C18 | sing | 1.47Å | 1.47Å | |
| N1 | C17 | sing | 1.38Å | 1.37Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | C17 | sing | 1.51Å | 1.49Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | N2 | sing | 1.35Å | 1.32Å | |
| C17 | C16 | doub | 1.34Å | 1.51Å | |
| C32 | C31 | sing | 1.53Å | 1.51Å | |
| N2 | C23 | sing | 1.47Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.47Å | 1.46Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | O10 | sing | 1.43Å | 1.42Å | |
| C15 | C14 | doub | 1.33Å | 1.34Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | O8 | sing | 1.43Å | 1.42Å | |
| C29 | O10 | sing | 1.43Å | 1.43Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.47Å | |
| O8 | C26 | sing | 1.43Å | 1.42Å | |
| O9 | C28 | sing | 1.43Å | 1.42Å | |
| O9 | C27 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.34Å | |
| C12 | C11 | doub | 1.32Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | N3 | sing | 1.39Å | 1.34Å | |
| C10 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C46 | N3 | sing | 1.47Å | 1.46Å | |
| C46 | C47 | sing | 1.53Å | 1.51Å | |
| N3 | C48 | sing | 1.39Å | 1.35Å | |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| C7 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C48 | C49 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| S2 | O6 | doub | 1.42Å | 1.63Å | |
| S2 | C4 | sing | 1.76Å | 1.59Å | |
| S2 | O5 | sing | 1.52Å | 1.44Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C49 | C50 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C50 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.60Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.63Å | |
| S1 | O3 | sing | 1.52Å | 1.44Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C40 | H31 | sing | 1.08Å | 1.08Å | |
| C38 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C45 | H38 | sing | 1.09Å | 1.10Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.08Å | 1.08Å | |
| C15 | H42 | sing | 1.08Å | 1.08Å | |
| C14 | H43 | sing | 1.08Å | 1.08Å | |
| C13 | H44 | sing | 1.09Å | 1.10Å | |
| C13 | H45 | sing | 1.09Å | 1.10Å | |
| C12 | H46 | sing | 1.08Å | 1.08Å | |
| C10 | H47 | sing | 1.09Å | 1.10Å | |
| C10 | H48 | sing | 1.09Å | 1.10Å | |
| C10 | H49 | sing | 1.09Å | 1.10Å | |
| C9 | H50 | sing | 1.09Å | 1.10Å | |
| C9 | H51 | sing | 1.09Å | 1.10Å | |
| C9 | H52 | sing | 1.09Å | 1.10Å | |
| C46 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C47 | H55 | sing | 1.09Å | 1.10Å | |
| C47 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C49 | H58 | sing | 1.08Å | 1.08Å | |
| C50 | H59 | sing | 1.08Å | 1.08Å | |
| C3 | H60 | sing | 1.08Å | 1.08Å | |
| C5 | H61 | sing | 1.08Å | 1.08Å | |
| O16 | H62 | sing | 0.97Å | 0.95Å | |
| O11 | H63 | sing | 0.97Å | 0.95Å | |
| O3 | H64 | sing | 0.97Å | 0.95Å | |
| O5 | H65 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S3 | O12 | 107.5° | 123.1° |
| O13 | S3 | O11 | 109.3° | 106.4° |
| O13 | S3 | C37 | 110.7° | 106.4° |
| O12 | S3 | O11 | 110.2° | 106.4° |
| O12 | S3 | C37 | 108.5° | 106.4° |
| O11 | S3 | C37 | 110.5° | 107.2° |
| S3 | O11 | H63 | 109.5° | 114.0° |
| S3 | C37 | C38 | 118.8° | 120.2° |
| S3 | C37 | C36 | 121.9° | 120.2° |
| C38 | C37 | C36 | 119.3° | 119.6° |
| C37 | C38 | C39 | 121.2° | 121.0° |
| C37 | C38 | H32 | 119.4° | 119.5° |
| C37 | C36 | C35 | 120.8° | 121.3° |
| C37 | C36 | C41 | 120.2° | 119.4° |
| C38 | C39 | S4 | 119.6° | 119.5° |
| C38 | C39 | C40 | 119.0° | 121.0° |
| C39 | C38 | H32 | 119.4° | 119.5° |
| O14 | S4 | O15 | 107.6° | 123.1° |
| O14 | S4 | C39 | 111.5° | 106.4° |
| O14 | S4 | O16 | 110.6° | 106.4° |
| C36 | C35 | C34 | 121.1° | 120.1° |
| C35 | C36 | C41 | 119.0° | 119.3° |
| C36 | C35 | H33 | 119.4° | 120.0° |
| C35 | C34 | C33 | 120.3° | 121.3° |
| C34 | C35 | H33 | 119.4° | 119.9° |
| C35 | C34 | H34 | 119.8° | 119.4° |
| C36 | C41 | C40 | 119.9° | 119.3° |
| C36 | C41 | C42 | 119.0° | 119.4° |
| O15 | S4 | C39 | 108.3° | 106.4° |
| O15 | S4 | O16 | 108.3° | 106.4° |
| S4 | C39 | C40 | 121.4° | 119.5° |
| C39 | S4 | O16 | 110.4° | 107.3° |
| C39 | C40 | C41 | 120.4° | 119.7° |
| C39 | C40 | H31 | 119.8° | 120.1° |
| S4 | O16 | H62 | 109.5° | 114.0° |
| C34 | C33 | C42 | 118.1° | 119.5° |
| C34 | C33 | N1 | 133.1° | 129.9° |
| C33 | C34 | H34 | 119.9° | 119.3° |
| C40 | C41 | C42 | 121.2° | 121.4° |
| C41 | C40 | H31 | 119.8° | 120.2° |
| C41 | C42 | C33 | 122.5° | 120.4° |
| C41 | C42 | C43 | 125.1° | 132.4° |
| C42 | C33 | N1 | 108.7° | 110.5° |
| C33 | C42 | C43 | 112.5° | 107.2° |
| C33 | N1 | C18 | 122.3° | 124.1° |
| C33 | N1 | C17 | 108.3° | 111.7° |
| C42 | C43 | C44 | 111.3° | 110.5° |
| C42 | C43 | C17 | 97.4° | 104.2° |
| C42 | C43 | C45 | 111.4° | 110.5° |
| C20 | C19 | C18 | 111.6° | 109.5° |
| C19 | C20 | C21 | 112.0° | 109.5° |
| C19 | C20 | H25 | 108.8° | 109.5° |
| C19 | C20 | H26 | 108.8° | 109.4° |
| C20 | C19 | H27 | 108.9° | 109.5° |
| C20 | C19 | H28 | 108.9° | 109.4° |
| C19 | C18 | N1 | 113.1° | 109.5° |
| C18 | C19 | H27 | 108.9° | 109.5° |
| C18 | C19 | H28 | 109.0° | 109.5° |
| C19 | C18 | H29 | 108.6° | 109.5° |
| C19 | C18 | H30 | 108.6° | 109.5° |
| C20 | C21 | C22 | 109.5° | 109.5° |
| C20 | C21 | H23 | 109.4° | 109.5° |
| C20 | C21 | H24 | 109.4° | 109.5° |
| C21 | C20 | H25 | 108.9° | 109.5° |
| C21 | C20 | H26 | 108.8° | 109.5° |
| O7 | C22 | C21 | 121.5° | 120.1° |
| O7 | C22 | N2 | 122.4° | 120.0° |
| C18 | N1 | C17 | 129.3° | 124.2° |
| N1 | C18 | H29 | 108.6° | 109.5° |
| N1 | C18 | H30 | 108.6° | 109.4° |
| N1 | C17 | C43 | 113.1° | 106.5° |
| N1 | C17 | C16 | 129.2° | 126.7° |
| C44 | C43 | C17 | 110.4° | 110.7° |
| C44 | C43 | C45 | 114.0° | 110.5° |
| C43 | C44 | H35 | 109.5° | 109.4° |
| C43 | C44 | H36 | 109.5° | 109.4° |
| C43 | C44 | H37 | 109.5° | 109.5° |
| C17 | C43 | C45 | 111.2° | 110.4° |
| C43 | C17 | C16 | 117.6° | 126.8° |
| C43 | C45 | H38 | 109.5° | 109.5° |
| C43 | C45 | H39 | 109.5° | 109.5° |
| C43 | C45 | H40 | 109.5° | 109.4° |
| C21 | C22 | N2 | 116.1° | 120.0° |
| C22 | C21 | H23 | 109.5° | 109.5° |
| C22 | C21 | H24 | 109.5° | 109.4° |
| C22 | N2 | C23 | 121.2° | 120.0° |
| C22 | N2 | H1 | 119.4° | 120.1° |
| C17 | C16 | C15 | 124.1° | 120.0° |
| C17 | C16 | H41 | 117.9° | 119.9° |
| C32 | C31 | C30 | 110.7° | 109.5° |
| C32 | C31 | H18 | 109.2° | 109.5° |
| C32 | C31 | H19 | 109.2° | 109.5° |
| C31 | C32 | H20 | 109.5° | 109.5° |
| C31 | C32 | H21 | 109.5° | 109.5° |
| C31 | C32 | H22 | 109.5° | 109.4° |
| N2 | C23 | C24 | 110.9° | 109.5° |
| C23 | N2 | H1 | 119.4° | 120.0° |
| N2 | C23 | H2 | 109.1° | 109.5° |
| N2 | C23 | H3 | 109.1° | 109.5° |
| C23 | C24 | C25 | 111.8° | 109.5° |
| C24 | C23 | H2 | 109.1° | 109.5° |
| C24 | C23 | H3 | 109.1° | 109.5° |
| C23 | C24 | H4 | 108.9° | 109.5° |
| C23 | C24 | H5 | 108.9° | 109.5° |
| C16 | C15 | C14 | 124.4° | 120.0° |
| C15 | C16 | H41 | 118.0° | 120.0° |
| C16 | C15 | H42 | 117.8° | 120.0° |
| C31 | C30 | O10 | 109.6° | 109.5° |
| C31 | C30 | H16 | 109.4° | 109.4° |
| C31 | C30 | H17 | 109.4° | 109.5° |
| C30 | C31 | H18 | 109.2° | 109.4° |
| C30 | C31 | H19 | 109.1° | 109.4° |
| C30 | O10 | C29 | 111.3° | 114.0° |
| O10 | C30 | H16 | 109.4° | 109.5° |
| O10 | C30 | H17 | 109.4° | 109.5° |
| C15 | C14 | C13 | 129.1° | 120.0° |
| C14 | C15 | H42 | 117.8° | 120.0° |
| C15 | C14 | H43 | 115.4° | 120.1° |
| C24 | C25 | O8 | 108.0° | 109.5° |
| C25 | C24 | H4 | 108.9° | 109.5° |
| C25 | C24 | H5 | 108.9° | 109.4° |
| C24 | C25 | H6 | 109.8° | 109.5° |
| C24 | C25 | H7 | 109.8° | 109.4° |
| C25 | O8 | C26 | 112.6° | 114.0° |
| O8 | C25 | H6 | 109.8° | 109.5° |
| O8 | C25 | H7 | 109.8° | 109.5° |
| O10 | C29 | C28 | 109.8° | 109.4° |
| O10 | C29 | H14 | 109.4° | 109.5° |
| O10 | C29 | H15 | 109.4° | 109.4° |
| C29 | C28 | O9 | 108.9° | 109.5° |
| C29 | C28 | H12 | 109.6° | 109.5° |
| C29 | C28 | H13 | 109.6° | 109.5° |
| C28 | C29 | H14 | 109.4° | 109.5° |
| C28 | C29 | H15 | 109.4° | 109.5° |
| C14 | C13 | C12 | 114.5° | 109.5° |
| C13 | C14 | H43 | 115.4° | 119.9° |
| C14 | C13 | H44 | 108.2° | 109.5° |
| C14 | C13 | H45 | 108.2° | 109.5° |
| O8 | C26 | C27 | 108.7° | 109.5° |
| O8 | C26 | H8 | 109.7° | 109.5° |
| O8 | C26 | H9 | 109.7° | 109.5° |
| C28 | O9 | C27 | 112.2° | 114.0° |
| O9 | C28 | H12 | 109.6° | 109.4° |
| O9 | C28 | H13 | 109.6° | 109.4° |
| O9 | C27 | C26 | 108.5° | 109.5° |
| O9 | C27 | H10 | 109.7° | 109.5° |
| O9 | C27 | H11 | 109.7° | 109.5° |
| C27 | C26 | H8 | 109.7° | 109.5° |
| C27 | C26 | H9 | 109.7° | 109.5° |
| C26 | C27 | H10 | 109.7° | 109.5° |
| C26 | C27 | H11 | 109.7° | 109.5° |
| C13 | C12 | C11 | 130.5° | 120.0° |
| C12 | C13 | H44 | 108.2° | 109.4° |
| C12 | C13 | H45 | 108.2° | 109.5° |
| C13 | C12 | H46 | 114.7° | 120.0° |
| C12 | C11 | C8 | 127.6° | 126.9° |
| C12 | C11 | N3 | 118.6° | 126.9° |
| C11 | C12 | H46 | 114.7° | 120.0° |
| C9 | C8 | C11 | 112.3° | 110.5° |
| C9 | C8 | C10 | 113.6° | 110.5° |
| C9 | C8 | C7 | 110.9° | 110.5° |
| C8 | C9 | H50 | 109.5° | 109.5° |
| C8 | C9 | H51 | 109.5° | 109.4° |
| C8 | C9 | H52 | 109.5° | 109.4° |
| C8 | C11 | N3 | 113.7° | 106.3° |
| C11 | C8 | C10 | 111.1° | 110.5° |
| C11 | C8 | C7 | 96.2° | 104.3° |
| C11 | N3 | C46 | 125.1° | 124.2° |
| C11 | N3 | C48 | 109.3° | 111.5° |
| C10 | C8 | C7 | 111.4° | 110.5° |
| C8 | C10 | H47 | 109.5° | 109.5° |
| C8 | C10 | H48 | 109.5° | 109.5° |
| C8 | C10 | H49 | 109.5° | 109.5° |
| C8 | C7 | C48 | 112.4° | 107.3° |
| C8 | C7 | C6 | 126.9° | 132.3° |
| N3 | C46 | C47 | 109.7° | 109.5° |
| C46 | N3 | C48 | 125.5° | 124.3° |
| N3 | C46 | H53 | 109.4° | 109.5° |
| N3 | C46 | H54 | 109.4° | 109.5° |
| C47 | C46 | H53 | 109.4° | 109.4° |
| C47 | C46 | H54 | 109.4° | 109.5° |
| C46 | C47 | H55 | 109.5° | 109.6° |
| C46 | C47 | H56 | 109.5° | 109.5° |
| C46 | C47 | H57 | 109.5° | 109.4° |
| N3 | C48 | C7 | 108.3° | 110.6° |
| N3 | C48 | C49 | 131.9° | 129.8° |
| O4 | S2 | O6 | 106.8° | 123.2° |
| O4 | S2 | C4 | 109.6° | 106.4° |
| O4 | S2 | O5 | 109.4° | 106.4° |
| C48 | C7 | C6 | 120.7° | 120.4° |
| C7 | C48 | C49 | 119.8° | 119.6° |
| C7 | C6 | C5 | 122.1° | 121.4° |
| C7 | C6 | C1 | 119.1° | 119.4° |
| C48 | C49 | C50 | 119.9° | 121.3° |
| C48 | C49 | H58 | 120.0° | 119.4° |
| C6 | C5 | C4 | 120.4° | 119.7° |
| C5 | C6 | C1 | 118.8° | 119.3° |
| C6 | C5 | H61 | 119.8° | 120.2° |
| C5 | C4 | S2 | 121.3° | 119.5° |
| C5 | C4 | C3 | 120.1° | 121.0° |
| C4 | C5 | H61 | 119.8° | 120.1° |
| C6 | C1 | C50 | 119.8° | 119.2° |
| C6 | C1 | C2 | 120.7° | 119.4° |
| O6 | S2 | C4 | 108.5° | 106.4° |
| O6 | S2 | O5 | 110.5° | 106.4° |
| C4 | S2 | O5 | 111.9° | 107.2° |
| S2 | C4 | C3 | 118.7° | 119.5° |
| S2 | O5 | H65 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.2° | 121.0° |
| C4 | C3 | H60 | 119.9° | 119.5° |
| C49 | C50 | C1 | 120.7° | 120.2° |
| C50 | C49 | H58 | 120.0° | 119.3° |
| C49 | C50 | H59 | 119.6° | 119.9° |
| C50 | C1 | C2 | 119.6° | 121.4° |
| C1 | C50 | H59 | 119.6° | 119.9° |
| C1 | C2 | C3 | 119.8° | 119.6° |
| C1 | C2 | S1 | 122.2° | 120.2° |
| C3 | C2 | S1 | 118.0° | 120.2° |
| C2 | C3 | H60 | 119.9° | 119.5° |
| C2 | S1 | O2 | 109.8° | 106.4° |
| C2 | S1 | O1 | 108.5° | 106.4° |
| C2 | S1 | O3 | 110.4° | 107.2° |
| O2 | S1 | O1 | 109.3° | 123.2° |
| O2 | S1 | O3 | 109.9° | 106.4° |
| O1 | S1 | O3 | 108.9° | 106.4° |
| S1 | O3 | H64 | 109.5° | 114.0° |
| H2 | C23 | H3 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.5° |
| H20 | C32 | H22 | 109.4° | 109.4° |
| H21 | C32 | H22 | 109.4° | 109.4° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.4° | 109.5° |
| H35 | C44 | H36 | 109.5° | 109.5° |
| H35 | C44 | H37 | 109.4° | 109.5° |
| H36 | C44 | H37 | 109.5° | 109.5° |
| H38 | C45 | H39 | 109.4° | 109.5° |
| H38 | C45 | H40 | 109.4° | 109.4° |
| H39 | C45 | H40 | 109.5° | 109.5° |
| H44 | C13 | H45 | 109.4° | 109.5° |
| H47 | C10 | H48 | 109.5° | 109.4° |
| H47 | C10 | H49 | 109.5° | 109.5° |
| H48 | C10 | H49 | 109.4° | 109.5° |
| H50 | C9 | H51 | 109.5° | 109.5° |
| H50 | C9 | H52 | 109.5° | 109.5° |
| H51 | C9 | H52 | 109.4° | 109.5° |
| H53 | C46 | H54 | 109.5° | 109.5° |
| H55 | C47 | H56 | 109.5° | 109.5° |
| H55 | C47 | H57 | 109.5° | 109.4° |
| H56 | C47 | H57 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S3 | O12 | O11 | 119.0° | 123.0° |
| O13 | S3 | O12 | C37 | 119.8° | 122.9° |
| O13 | S3 | O11 | C37 | 122.1° | 113.6° |
| O13 | S3 | C37 | C38 | 8.9° | 146.7° |
| O13 | S3 | C37 | C36 | 172.4° | 33.4° |
| O13 | S3 | O11 | H63 | 0.0° | 66.4° |
| O12 | S3 | O11 | C37 | 120.0° | 113.5° |
| O12 | S3 | C37 | C38 | 108.9° | 13.8° |
| O12 | S3 | C37 | C36 | 69.8° | 166.3° |
| O12 | S3 | O11 | H63 | 117.9° | 66.5° |
| O11 | S3 | C37 | C38 | 130.1° | 99.8° |
| O11 | S3 | C37 | C36 | 51.1° | 80.1° |
| S3 | C37 | C38 | C36 | 178.7° | 179.9° |
| S3 | C37 | C38 | C39 | 179.1° | 180.0° |
| S3 | C37 | C36 | C35 | 0.8° | 0.1° |
| S3 | C37 | C36 | C41 | 179.3° | 180.0° |
| S3 | C37 | C38 | H32 | 0.9° | 0.1° |
| C37 | S3 | O11 | H63 | 122.1° | 180.0° |
| C37 | C38 | C39 | H32 | 180.0° | 179.9° |
| C38 | C37 | C36 | C35 | 179.5° | 180.0° |
| C38 | C37 | C36 | C41 | 0.6° | 0.1° |
| C37 | C38 | C39 | S4 | 179.2° | 180.0° |
| C37 | C38 | C39 | C40 | 0.5° | 0.0° |
| C36 | C37 | C38 | C39 | 0.3° | 0.1° |
| C37 | C36 | C35 | C41 | 179.8° | 179.9° |
| C37 | C36 | C35 | C34 | 179.7° | 180.0° |
| C37 | C36 | C41 | C40 | 0.1° | 0.0° |
| C37 | C36 | C41 | C42 | 179.8° | 180.0° |
| C36 | C37 | C38 | H32 | 179.7° | 180.0° |
| C37 | C36 | C35 | H33 | 0.3° | 0.0° |
| C38 | C39 | S4 | O14 | 60.7° | 156.5° |
| C38 | C39 | S4 | O15 | 57.5° | 23.6° |
| C38 | C39 | S4 | C40 | 178.7° | 180.0° |
| C38 | C39 | S4 | O16 | 175.9° | 90.0° |
| C38 | C39 | C40 | C41 | 1.0° | 0.0° |
| C38 | C39 | C40 | H31 | 179.0° | 180.0° |
| O14 | S4 | O15 | C39 | 120.7° | 122.9° |
| O14 | S4 | O15 | O16 | 119.5° | 122.9° |
| O14 | S4 | C39 | O16 | 123.4° | 113.5° |
| O14 | S4 | C39 | C40 | 120.6° | 23.6° |
| O14 | S4 | O16 | H62 | 117.6° | 66.5° |
| C36 | C35 | C34 | H33 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 0.1° | 0.1° |
| C35 | C36 | C41 | C40 | 180.0° | 180.0° |
| C35 | C36 | C41 | C42 | 0.0° | 0.1° |
| C36 | C35 | C34 | H34 | 179.9° | 180.0° |
| C34 | C35 | C36 | C41 | 0.2° | 0.1° |
| C35 | C34 | C33 | H34 | 180.0° | 179.9° |
| C35 | C34 | C33 | C42 | 0.5° | 0.1° |
| C35 | C34 | C33 | N1 | 178.8° | 180.0° |
| C36 | C41 | C40 | C39 | 0.7° | 0.0° |
| C36 | C41 | C40 | C42 | 180.0° | 180.0° |
| C36 | C41 | C42 | C33 | 0.4° | 0.0° |
| C36 | C41 | C42 | C43 | 180.0° | 179.9° |
| C36 | C41 | C40 | H31 | 179.3° | 180.0° |
| C41 | C36 | C35 | H33 | 179.8° | 179.9° |
| O15 | S4 | C39 | O16 | 118.4° | 113.6° |
| O15 | S4 | C39 | C40 | 121.2° | 156.4° |
| O15 | S4 | O16 | H62 | 0.0° | 66.4° |
| S4 | C39 | C40 | C41 | 179.7° | 180.0° |
| S4 | C39 | C40 | H31 | 0.3° | 0.1° |
| S4 | C39 | C38 | H32 | 0.8° | 0.1° |
| C39 | S4 | O16 | H62 | 118.5° | 180.0° |
| C40 | C39 | S4 | O16 | 2.8° | 90.0° |
| C39 | C40 | C41 | H31 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 179.4° | 180.0° |
| C40 | C39 | C38 | H32 | 179.5° | 180.0° |
| C34 | C33 | C42 | C41 | 0.7° | 0.0° |
| C34 | C33 | C42 | N1 | 178.7° | 179.9° |
| C34 | C33 | C42 | C43 | 179.6° | 179.9° |
| C34 | C33 | N1 | C18 | 2.6° | 0.1° |
| C34 | C33 | N1 | C17 | 179.8° | 179.8° |
| C33 | C34 | C35 | H33 | 179.9° | 179.9° |
| C40 | C41 | C42 | C33 | 179.5° | 180.0° |
| C40 | C41 | C42 | C43 | 0.1° | 0.0° |
| C41 | C42 | C33 | C43 | 179.7° | 180.0° |
| C41 | C42 | C33 | N1 | 179.4° | 179.9° |
| C41 | C42 | C43 | C44 | 64.9° | 61.3° |
| C41 | C42 | C43 | C17 | 179.8° | 179.8° |
| C41 | C42 | C43 | C45 | 63.6° | 61.3° |
| C42 | C41 | C40 | H31 | 0.6° | 0.0° |
| C42 | C33 | N1 | C18 | 179.0° | 180.0° |
| C42 | C33 | N1 | C17 | 1.4° | 0.3° |
| C33 | C42 | C43 | C44 | 115.5° | 118.7° |
| C33 | C42 | C43 | C17 | 0.2° | 0.2° |
| C33 | C42 | C43 | C45 | 116.1° | 118.8° |
| C42 | C33 | C34 | H34 | 179.5° | 180.0° |
| N1 | C33 | C42 | C43 | 1.0° | 0.0° |
| C33 | N1 | C18 | C19 | 63.3° | 94.9° |
| C33 | N1 | C18 | C17 | 177.1° | 179.6° |
| C33 | N1 | C17 | C43 | 1.4° | 0.4° |
| C33 | N1 | C17 | C16 | 179.6° | 179.7° |
| C33 | N1 | C18 | H29 | 57.2° | 145.1° |
| C33 | N1 | C18 | H30 | 176.1° | 25.1° |
| N1 | C33 | C34 | H34 | 1.2° | 0.2° |
| C42 | C43 | C17 | N1 | 0.7° | 0.4° |
| C42 | C43 | C44 | C17 | 107.0° | 114.8° |
| C42 | C43 | C44 | C45 | 127.0° | 122.6° |
| C42 | C43 | C17 | C45 | 116.4° | 118.6° |
| C42 | C43 | C17 | C16 | 179.9° | 179.8° |
| C42 | C43 | C44 | H35 | 180.0° | 60.0° |
| C42 | C43 | C44 | H36 | 60.0° | 180.0° |
| C42 | C43 | C44 | H37 | 60.0° | 60.0° |
| C42 | C43 | C45 | H38 | 180.0° | 59.9° |
| C42 | C43 | C45 | H39 | 60.0° | 180.0° |
| C42 | C43 | C45 | H40 | 60.0° | 60.0° |
| C20 | C19 | C18 | H27 | 120.3° | 120.1° |
| C20 | C19 | C18 | H28 | 120.3° | 119.9° |
| C19 | C20 | C21 | H25 | 120.4° | 120.1° |
| C19 | C20 | C21 | H26 | 120.3° | 119.9° |
| C20 | C19 | C18 | N1 | 42.0° | 179.5° |
| C19 | C20 | C21 | C22 | 163.1° | 180.0° |
| C19 | C20 | C21 | H23 | 76.9° | 59.9° |
| C19 | C20 | C21 | H24 | 43.2° | 60.1° |
| C19 | C20 | H25 | H26 | 118.8° | 119.9° |
| C20 | C19 | H27 | H28 | 119.0° | 119.9° |
| C20 | C19 | C18 | H29 | 162.5° | 59.4° |
| C20 | C19 | C18 | H30 | 78.6° | 60.6° |
| C18 | C19 | C20 | C21 | 42.1° | 180.0° |
| C19 | C18 | N1 | H29 | 120.5° | 120.0° |
| C19 | C18 | N1 | H30 | 120.6° | 120.0° |
| C19 | C18 | N1 | C17 | 119.6° | 84.8° |
| C18 | C19 | C20 | H25 | 162.5° | 59.9° |
| C18 | C19 | C20 | H26 | 78.2° | 60.0° |
| C18 | C19 | H27 | H28 | 119.1° | 120.0° |
| C19 | C18 | H29 | H30 | 118.4° | 120.0° |
| C20 | C21 | C22 | O7 | 52.0° | 0.0° |
| C20 | C21 | C22 | H23 | 120.0° | 120.1° |
| C20 | C21 | C22 | H24 | 120.0° | 120.0° |
| C20 | C21 | C22 | N2 | 128.0° | 180.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C21 | C20 | H25 | H26 | 118.9° | 120.0° |
| C21 | C20 | C19 | H27 | 162.4° | 59.9° |
| C21 | C20 | C19 | H28 | 78.2° | 60.0° |
| O7 | C22 | C21 | N2 | 180.0° | 180.0° |
| O7 | C22 | N2 | C23 | 2.0° | 0.0° |
| O7 | C22 | N2 | H1 | 178.0° | 179.7° |
| O7 | C22 | C21 | H23 | 67.9° | 120.0° |
| O7 | C22 | C21 | H24 | 172.0° | 120.0° |
| C18 | N1 | C17 | C43 | 178.7° | 179.9° |
| C18 | N1 | C17 | C16 | 2.2° | 0.1° |
| N1 | C18 | C19 | H27 | 78.3° | 60.5° |
| N1 | C18 | C19 | H28 | 162.3° | 59.5° |
| N1 | C18 | H29 | H30 | 118.4° | 120.0° |
| N1 | C17 | C43 | C44 | 115.3° | 118.4° |
| N1 | C17 | C43 | C16 | 179.2° | 179.9° |
| N1 | C17 | C43 | C45 | 117.1° | 119.0° |
| N1 | C17 | C16 | C15 | 0.4° | 9.8° |
| C17 | N1 | C18 | H29 | 119.9° | 35.3° |
| C17 | N1 | C18 | H30 | 1.0° | 155.2° |
| N1 | C17 | C16 | H41 | 179.5° | 170.3° |
| C44 | C43 | C17 | C45 | 127.5° | 122.6° |
| C44 | C43 | C17 | C16 | 63.9° | 61.5° |
| C43 | C44 | H35 | H36 | 120.0° | 120.0° |
| C43 | C44 | H35 | H37 | 120.0° | 120.0° |
| C43 | C44 | H36 | H37 | 120.0° | 120.0° |
| C44 | C43 | C45 | H38 | 53.0° | 177.5° |
| C44 | C43 | C45 | H39 | 67.0° | 57.5° |
| C44 | C43 | C45 | H40 | 173.0° | 62.5° |
| C43 | C17 | C16 | C15 | 179.5° | 170.4° |
| C17 | C43 | C44 | H35 | 73.0° | 174.9° |
| C17 | C43 | C44 | H36 | 47.0° | 65.1° |
| C17 | C43 | C44 | H37 | 167.0° | 54.8° |
| C17 | C43 | C45 | H38 | 72.5° | 54.8° |
| C17 | C43 | C45 | H39 | 167.5° | 65.3° |
| C17 | C43 | C45 | H40 | 47.5° | 174.7° |
| C43 | C17 | C16 | H41 | 0.5° | 9.6° |
| C45 | C43 | C17 | C16 | 63.6° | 61.2° |
| C45 | C43 | C44 | H35 | 53.0° | 62.5° |
| C45 | C43 | C44 | H36 | 173.0° | 57.5° |
| C45 | C43 | C44 | H37 | 67.0° | 177.5° |
| C43 | C45 | H38 | H39 | 120.0° | 120.1° |
| C43 | C45 | H38 | H40 | 120.0° | 120.0° |
| C43 | C45 | H39 | H40 | 120.0° | 120.0° |
| C21 | C22 | N2 | C23 | 178.0° | 180.0° |
| C21 | C22 | N2 | H1 | 2.0° | 0.3° |
| C22 | C21 | H23 | H24 | 120.0° | 120.0° |
| C22 | C21 | C20 | H25 | 42.8° | 59.9° |
| C22 | C21 | C20 | H26 | 76.5° | 60.1° |
| C22 | N2 | C23 | H1 | 180.0° | 179.7° |
| C22 | N2 | C23 | C24 | 177.8° | 179.7° |
| C22 | N2 | C23 | H2 | 62.0° | 60.3° |
| C22 | N2 | C23 | H3 | 57.6° | 59.7° |
| N2 | C22 | C21 | H23 | 112.1° | 60.0° |
| N2 | C22 | C21 | H24 | 8.0° | 60.0° |
| C17 | C16 | C15 | H41 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 177.3° | 172.7° |
| C17 | C16 | C15 | H42 | 2.7° | 7.3° |
| C32 | C31 | C30 | H18 | 120.2° | 120.0° |
| C32 | C31 | C30 | H19 | 120.2° | 120.0° |
| C32 | C31 | C30 | O10 | 157.0° | 180.0° |
| C32 | C31 | C30 | H16 | 37.1° | 60.0° |
| C32 | C31 | C30 | H17 | 82.9° | 60.0° |
| C32 | C31 | H18 | H19 | 119.4° | 120.1° |
| C31 | C32 | H20 | H21 | 120.0° | 120.1° |
| C31 | C32 | H20 | H22 | 120.0° | 120.0° |
| C31 | C32 | H21 | H22 | 120.0° | 120.0° |
| N2 | C23 | C24 | H2 | 120.2° | 120.0° |
| N2 | C23 | C24 | H3 | 120.2° | 120.0° |
| N2 | C23 | C24 | C25 | 172.7° | 180.0° |
| N2 | C23 | H2 | H3 | 119.4° | 120.0° |
| N2 | C23 | C24 | H4 | 66.9° | 60.0° |
| N2 | C23 | C24 | H5 | 52.4° | 60.0° |
| C23 | C24 | C25 | H4 | 120.4° | 120.0° |
| C23 | C24 | C25 | H5 | 120.3° | 120.0° |
| C23 | C24 | C25 | O8 | 174.9° | 180.0° |
| C24 | C23 | N2 | H1 | 2.2° | 0.0° |
| C24 | C23 | H2 | H3 | 119.3° | 120.0° |
| C23 | C24 | H4 | H5 | 118.9° | 120.0° |
| C23 | C24 | C25 | H6 | 55.2° | 60.0° |
| C23 | C24 | C25 | H7 | 65.3° | 60.0° |
| C16 | C15 | C14 | H42 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.0° | 6.5° |
| C16 | C15 | C14 | H43 | 178.0° | 173.5° |
| C31 | C30 | O10 | H16 | 120.0° | 120.0° |
| C31 | C30 | O10 | H17 | 120.0° | 120.0° |
| C31 | C30 | O10 | C29 | 159.6° | 180.0° |
| C31 | C30 | H16 | H17 | 119.9° | 120.0° |
| C30 | C31 | H18 | H19 | 119.4° | 119.9° |
| C30 | C31 | C32 | H20 | 180.0° | 180.0° |
| C30 | C31 | C32 | H21 | 60.0° | 60.0° |
| C30 | C31 | C32 | H22 | 60.0° | 60.0° |
| C30 | O10 | C29 | C28 | 166.2° | 180.0° |
| C30 | O10 | C29 | H14 | 46.1° | 60.0° |
| C30 | O10 | C29 | H15 | 73.8° | 60.0° |
| O10 | C30 | H16 | H17 | 119.9° | 120.0° |
| O10 | C30 | C31 | H18 | 82.7° | 60.0° |
| O10 | C30 | C31 | H19 | 36.9° | 60.0° |
| C15 | C14 | C13 | H43 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 173.9° | 118.7° |
| C14 | C15 | C16 | H41 | 2.7° | 7.4° |
| C15 | C14 | C13 | H44 | 53.2° | 121.3° |
| C15 | C14 | C13 | H45 | 65.3° | 1.3° |
| C24 | C25 | O8 | H6 | 119.8° | 120.1° |
| C24 | C25 | O8 | H7 | 119.8° | 120.0° |
| C24 | C25 | O8 | C26 | 172.3° | 180.0° |
| C25 | C24 | C23 | H2 | 52.5° | 60.0° |
| C25 | C24 | C23 | H3 | 67.1° | 60.0° |
| C25 | C24 | H4 | H5 | 118.9° | 120.0° |
| C24 | C25 | H6 | H7 | 120.7° | 120.0° |
| C25 | O8 | C26 | C27 | 154.2° | 180.0° |
| O8 | C25 | C24 | H4 | 64.7° | 60.0° |
| O8 | C25 | C24 | H5 | 54.6° | 60.1° |
| O8 | C25 | H6 | H7 | 120.7° | 119.9° |
| C25 | O8 | C26 | H8 | 34.3° | 60.0° |
| C25 | O8 | C26 | H9 | 85.9° | 60.0° |
| O10 | C29 | C28 | H14 | 120.1° | 120.0° |
| O10 | C29 | C28 | H15 | 120.0° | 120.0° |
| O10 | C29 | C28 | O9 | 165.2° | 65.0° |
| O10 | C29 | C28 | H12 | 74.9° | 55.0° |
| O10 | C29 | C28 | H13 | 45.3° | 175.0° |
| O10 | C29 | H14 | H15 | 119.9° | 119.9° |
| C29 | O10 | C30 | H16 | 39.6° | 60.0° |
| C29 | O10 | C30 | H17 | 80.4° | 60.0° |
| C29 | C28 | O9 | H12 | 119.9° | 120.1° |
| C29 | C28 | O9 | H13 | 119.9° | 120.0° |
| C29 | C28 | O9 | C27 | 178.6° | 180.0° |
| C29 | C28 | H12 | H13 | 120.3° | 120.1° |
| C28 | C29 | H14 | H15 | 119.8° | 120.1° |
| C14 | C13 | C12 | H44 | 120.8° | 120.0° |
| C14 | C13 | C12 | H45 | 120.8° | 120.0° |
| C14 | C13 | C12 | C11 | 178.3° | 116.4° |
| C13 | C14 | C15 | H42 | 178.0° | 173.5° |
| C14 | C13 | H44 | H45 | 117.7° | 120.0° |
| C14 | C13 | C12 | H46 | 1.8° | 63.5° |
| O8 | C26 | C27 | O9 | 52.9° | 65.0° |
| O8 | C26 | C27 | H8 | 119.9° | 120.0° |
| O8 | C26 | C27 | H9 | 119.9° | 120.0° |
| C26 | O8 | C25 | H6 | 67.9° | 59.9° |
| C26 | O8 | C25 | H7 | 52.5° | 60.0° |
| O8 | C26 | H8 | H9 | 120.4° | 120.0° |
| O8 | C26 | C27 | H10 | 67.0° | 175.0° |
| O8 | C26 | C27 | H11 | 172.7° | 55.0° |
| C28 | O9 | C27 | C26 | 159.7° | 180.0° |
| C28 | O9 | C27 | H10 | 80.5° | 60.0° |
| C28 | O9 | C27 | H11 | 39.9° | 60.0° |
| O9 | C28 | H12 | H13 | 120.2° | 119.9° |
| O9 | C28 | C29 | H14 | 45.2° | 175.0° |
| O9 | C28 | C29 | H15 | 74.7° | 55.0° |
| O9 | C27 | C26 | H10 | 119.8° | 120.0° |
| O9 | C27 | C26 | H11 | 119.8° | 120.0° |
| O9 | C27 | C26 | H8 | 67.0° | 55.0° |
| O9 | C27 | C26 | H9 | 172.7° | 175.0° |
| O9 | C27 | H10 | H11 | 120.5° | 120.0° |
| C27 | O9 | C28 | H12 | 58.7° | 60.0° |
| C27 | O9 | C28 | H13 | 61.5° | 60.0° |
| C27 | C26 | H8 | H9 | 120.4° | 120.0° |
| C26 | C27 | H10 | H11 | 120.4° | 120.0° |
| C13 | C12 | C11 | H46 | 180.0° | 179.9° |
| C13 | C12 | C11 | C8 | 4.5° | 2.3° |
| C13 | C12 | C11 | N3 | 179.5° | 177.7° |
| C12 | C13 | C14 | H43 | 6.1° | 61.3° |
| C12 | C13 | H44 | H45 | 117.7° | 120.0° |
| C12 | C11 | C8 | C9 | 66.7° | 61.3° |
| C12 | C11 | C8 | N3 | 176.1° | 180.0° |
| C12 | C11 | C8 | C10 | 61.8° | 61.3° |
| C12 | C11 | C8 | C7 | 177.7° | 180.0° |
| C12 | C11 | N3 | C46 | 3.0° | 0.1° |
| C12 | C11 | N3 | C48 | 178.3° | 180.0° |
| C11 | C12 | C13 | H44 | 61.0° | 3.6° |
| C11 | C12 | C13 | H45 | 57.5° | 123.6° |
| C9 | C8 | C11 | C10 | 128.5° | 122.6° |
| C9 | C8 | C11 | C7 | 115.7° | 118.7° |
| C9 | C8 | C11 | N3 | 117.2° | 118.6° |
| C9 | C8 | C10 | C7 | 126.2° | 122.6° |
| C9 | C8 | C7 | C48 | 117.6° | 118.7° |
| C9 | C8 | C7 | C6 | 62.3° | 61.3° |
| C9 | C8 | C10 | H47 | 180.0° | 178.8° |
| C9 | C8 | C10 | H48 | 60.0° | 58.9° |
| C9 | C8 | C10 | H49 | 60.0° | 61.1° |
| C8 | C9 | H50 | H51 | 120.0° | 120.0° |
| C8 | C9 | H50 | H52 | 120.0° | 120.0° |
| C8 | C9 | H51 | H52 | 120.0° | 119.9° |
| C11 | C8 | C10 | C7 | 106.0° | 114.9° |
| C8 | C11 | N3 | C46 | 179.5° | 179.9° |
| C8 | C11 | N3 | C48 | 1.8° | 0.1° |
| C11 | C8 | C7 | C48 | 0.9° | 0.0° |
| C11 | C8 | C7 | C6 | 179.0° | 180.0° |
| C8 | C11 | C12 | H46 | 175.5° | 177.6° |
| C11 | C8 | C10 | H47 | 52.2° | 58.6° |
| C11 | C8 | C10 | H48 | 172.3° | 178.6° |
| C11 | C8 | C10 | H49 | 67.8° | 61.4° |
| C11 | C8 | C9 | H50 | 180.0° | 68.2° |
| C11 | C8 | C9 | H51 | 60.0° | 171.8° |
| C11 | C8 | C9 | H52 | 60.0° | 51.9° |
| N3 | C11 | C8 | C10 | 114.3° | 118.8° |
| N3 | C11 | C8 | C7 | 1.6° | 0.1° |
| C11 | N3 | C46 | C48 | 178.6° | 179.9° |
| C11 | N3 | C46 | C47 | 149.4° | 90.0° |
| C11 | N3 | C48 | C7 | 1.1° | 0.1° |
| C11 | N3 | C48 | C49 | 178.8° | 180.0° |
| N3 | C11 | C12 | H46 | 0.4° | 2.3° |
| C11 | N3 | C46 | H53 | 29.3° | 29.9° |
| C11 | N3 | C46 | H54 | 90.6° | 150.0° |
| C10 | C8 | C7 | C48 | 114.7° | 118.7° |
| C10 | C8 | C7 | C6 | 65.4° | 61.3° |
| C8 | C10 | H47 | H48 | 120.0° | 120.0° |
| C8 | C10 | H47 | H49 | 120.0° | 120.1° |
| C8 | C10 | H48 | H49 | 120.0° | 120.1° |
| C10 | C8 | C9 | H50 | 52.9° | 54.4° |
| C10 | C8 | C9 | H51 | 172.9° | 65.6° |
| C10 | C8 | C9 | H52 | 67.2° | 174.4° |
| C8 | C7 | C48 | N3 | 0.0° | 0.0° |
| C8 | C7 | C48 | C6 | 179.9° | 180.0° |
| C8 | C7 | C48 | C49 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | C1 | 179.9° | 180.0° |
| C7 | C8 | C10 | H47 | 53.8° | 56.3° |
| C7 | C8 | C10 | H48 | 66.2° | 63.7° |
| C7 | C8 | C10 | H49 | 173.8° | 176.3° |
| C7 | C8 | C9 | H50 | 73.6° | 177.0° |
| C7 | C8 | C9 | H51 | 46.5° | 57.0° |
| C7 | C8 | C9 | H52 | 166.4° | 63.0° |
| N3 | C46 | C47 | H53 | 120.0° | 119.9° |
| N3 | C46 | C47 | H54 | 120.1° | 120.1° |
| C46 | N3 | C48 | C7 | 179.8° | 179.9° |
| C46 | N3 | C48 | C49 | 0.1° | 0.1° |
| N3 | C46 | H53 | H54 | 119.9° | 120.1° |
| N3 | C46 | C47 | H55 | 180.0° | 60.0° |
| N3 | C46 | C47 | H56 | 60.0° | 180.0° |
| N3 | C46 | C47 | H57 | 60.0° | 60.0° |
| C47 | C46 | N3 | C48 | 32.1° | 90.1° |
| C47 | C46 | H53 | H54 | 119.9° | 120.0° |
| C46 | C47 | H55 | H56 | 120.0° | 120.0° |
| C46 | C47 | H55 | H57 | 120.0° | 120.0° |
| C46 | C47 | H56 | H57 | 120.0° | 120.0° |
| N3 | C48 | C7 | C49 | 179.9° | 180.0° |
| N3 | C48 | C7 | C6 | 180.0° | 179.9° |
| N3 | C48 | C49 | C50 | 180.0° | 180.0° |
| C48 | N3 | C46 | H53 | 152.1° | 150.0° |
| C48 | N3 | C46 | H54 | 88.0° | 29.9° |
| N3 | C48 | C49 | H58 | 0.0° | 0.1° |
| O4 | S2 | C4 | C5 | 34.8° | 156.4° |
| O4 | S2 | O6 | C4 | 118.1° | 123.0° |
| O4 | S2 | O6 | O5 | 118.9° | 122.9° |
| O4 | S2 | C4 | O5 | 121.5° | 113.5° |
| O4 | S2 | C4 | C3 | 144.7° | 23.5° |
| O4 | S2 | O5 | H65 | 0.0° | 66.5° |
| C48 | C7 | C6 | C5 | 179.9° | 180.0° |
| C48 | C7 | C6 | C1 | 0.0° | 0.1° |
| C7 | C48 | C49 | C50 | 0.1° | 0.0° |
| C7 | C48 | C49 | H58 | 179.9° | 180.0° |
| C6 | C7 | C48 | C49 | 0.0° | 0.0° |
| C7 | C6 | C5 | C1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.7° | 179.7° |
| C7 | C6 | C1 | C50 | 0.0° | 0.1° |
| C7 | C6 | C1 | C2 | 179.9° | 179.9° |
| C7 | C6 | C5 | H61 | 0.3° | 0.2° |
| C48 | C49 | C50 | H58 | 180.0° | 180.0° |
| C48 | C49 | C50 | C1 | 0.1° | 0.0° |
| C48 | C49 | C50 | H59 | 179.9° | 180.0° |
| C6 | C5 | C4 | H61 | 180.0° | 179.6° |
| C6 | C5 | C4 | S2 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.6° | 0.4° |
| C5 | C6 | C1 | C50 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | C1 | 0.3° | 0.4° |
| C5 | C4 | S2 | O6 | 81.5° | 23.5° |
| C5 | C4 | S2 | C3 | 179.5° | 179.9° |
| C5 | C4 | S2 | O5 | 156.3° | 90.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | H60 | 179.3° | 180.0° |
| C6 | C1 | C50 | C49 | 0.1° | 0.1° |
| C6 | C1 | C50 | C2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | S1 | 179.9° | 180.0° |
| C6 | C1 | C50 | H59 | 179.9° | 180.0° |
| C1 | C6 | C5 | H61 | 179.7° | 180.0° |
| O6 | S2 | C4 | O5 | 122.1° | 113.5° |
| O6 | S2 | C4 | C3 | 99.0° | 156.4° |
| O6 | S2 | O5 | H65 | 117.3° | 66.4° |
| S2 | C4 | C3 | C2 | 179.8° | 180.0° |
| S2 | C4 | C3 | H60 | 0.2° | 0.1° |
| S2 | C4 | C5 | H61 | 0.1° | 0.1° |
| C4 | S2 | O5 | H65 | 121.6° | 180.0° |
| O5 | S2 | C4 | C3 | 23.1° | 90.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.3° |
| C4 | C3 | C2 | H60 | 180.0° | 180.0° |
| C4 | C3 | C2 | S1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H61 | 179.4° | 180.0° |
| C49 | C50 | C1 | H59 | 180.0° | 180.0° |
| C49 | C50 | C1 | C2 | 180.0° | 180.0° |
| C50 | C1 | C2 | C3 | 179.8° | 179.7° |
| C50 | C1 | C2 | S1 | 0.0° | 0.0° |
| C1 | C50 | C49 | H58 | 179.8° | 180.0° |
| C1 | C2 | C3 | S1 | 179.9° | 179.7° |
| C1 | C2 | S1 | O2 | 49.6° | 96.5° |
| C1 | C2 | S1 | O1 | 169.0° | 36.5° |
| C1 | C2 | S1 | O3 | 71.7° | 150.0° |
| C2 | C1 | C50 | H59 | 0.0° | 0.0° |
| C1 | C2 | C3 | H60 | 179.5° | 179.7° |
| C3 | C2 | S1 | O2 | 130.3° | 83.2° |
| C3 | C2 | S1 | O1 | 10.9° | 143.9° |
| C3 | C2 | S1 | O3 | 108.4° | 30.3° |
| C2 | S1 | O2 | O1 | 118.9° | 122.9° |
| C2 | S1 | O2 | O3 | 121.6° | 114.1° |
| C2 | S1 | O1 | O3 | 120.2° | 114.1° |
| S1 | C2 | C3 | H60 | 0.4° | 0.0° |
| C2 | S1 | O3 | H64 | 121.2° | 180.0° |
| O2 | S1 | O1 | O3 | 120.1° | 123.0° |
| O2 | S1 | O3 | H64 | 0.0° | 66.5° |
| O1 | S1 | O3 | H64 | 119.7° | 66.4° |
| H1 | N2 | C23 | H2 | 118.0° | 120.0° |
| H1 | N2 | C23 | H3 | 122.4° | 120.0° |
| H2 | C23 | C24 | H4 | 172.9° | 180.0° |
| H2 | C23 | C24 | H5 | 67.8° | 59.9° |
| H3 | C23 | C24 | H4 | 53.3° | 60.0° |
| H3 | C23 | C24 | H5 | 172.6° | 179.9° |
| H4 | C24 | C25 | H6 | 175.5° | 180.0° |
| H4 | C24 | C25 | H7 | 55.1° | 60.0° |
| H5 | C24 | C25 | H6 | 65.2° | 60.0° |
| H5 | C24 | C25 | H7 | 174.4° | 180.0° |
| H8 | C26 | C27 | H10 | 173.2° | 65.0° |
| H8 | C26 | C27 | H11 | 52.8° | 175.0° |
| H9 | C26 | C27 | H10 | 52.9° | 54.9° |
| H9 | C26 | C27 | H11 | 67.4° | 65.0° |
| H12 | C28 | C29 | H14 | 165.0° | 65.0° |
| H12 | C28 | C29 | H15 | 45.1° | 175.0° |
| H13 | C28 | C29 | H14 | 74.8° | 55.1° |
| H13 | C28 | C29 | H15 | 165.3° | 65.0° |
| H16 | C30 | C31 | H18 | 157.3° | 180.0° |
| H16 | C30 | C31 | H19 | 83.1° | 60.0° |
| H17 | C30 | C31 | H18 | 37.3° | 60.0° |
| H17 | C30 | C31 | H19 | 156.9° | 180.0° |
| H18 | C31 | C32 | H20 | 59.8° | 60.0° |
| H18 | C31 | C32 | H21 | 60.2° | 179.9° |
| H18 | C31 | C32 | H22 | 179.8° | 60.0° |
| H19 | C31 | C32 | H20 | 59.8° | 60.1° |
| H19 | C31 | C32 | H21 | 179.9° | 60.0° |
| H19 | C31 | C32 | H22 | 60.2° | 180.0° |
| H20 | C32 | H21 | H22 | 119.9° | 119.9° |
| H23 | C21 | C20 | H25 | 162.8° | 180.0° |
| H23 | C21 | C20 | H26 | 43.5° | 60.0° |
| H24 | C21 | C20 | H25 | 77.2° | 60.0° |
| H24 | C21 | C20 | H26 | 163.5° | NaN° |
| H25 | C20 | C19 | H27 | 77.2° | 180.0° |
| H25 | C20 | C19 | H28 | 42.2° | 60.0° |
| H26 | C20 | C19 | H27 | 42.1° | 60.0° |
| H26 | C20 | C19 | H28 | 161.5° | 180.0° |
| H27 | C19 | C18 | H29 | 42.2° | 179.5° |
| H27 | C19 | C18 | H30 | 161.1° | 59.5° |
| H28 | C19 | C18 | H29 | 77.2° | 60.5° |
| H28 | C19 | C18 | H30 | 41.7° | 179.5° |
| H33 | C35 | C34 | H34 | 0.1° | 0.1° |
| H35 | C44 | H36 | H37 | 120.0° | 120.1° |
| H38 | C45 | H39 | H40 | 120.0° | 120.0° |
| H41 | C16 | C15 | H42 | 177.3° | 172.6° |
| H42 | C15 | C14 | H43 | 2.0° | 6.5° |
| H43 | C14 | C13 | H44 | 126.8° | 58.7° |
| H43 | C14 | C13 | H45 | 114.7° | 178.7° |
| H44 | C13 | C12 | H46 | 119.0° | 176.5° |
| H45 | C13 | C12 | H46 | 122.5° | 56.5° |
| H47 | C10 | H48 | H49 | 120.0° | 120.0° |
| H50 | C9 | H51 | H52 | 120.0° | 120.1° |
| H53 | C46 | C47 | H55 | 59.9° | 60.0° |
| H53 | C46 | C47 | H56 | 180.0° | 60.1° |
| H53 | C46 | C47 | H57 | 60.0° | 180.0° |
| H54 | C46 | C47 | H55 | 60.0° | 180.0° |
| H54 | C46 | C47 | H56 | 60.1° | 59.9° |
| H54 | C46 | C47 | H57 | 180.0° | 60.0° |
| H55 | C47 | H56 | H57 | 120.0° | 119.9° |
| H58 | C49 | C50 | H59 | 0.1° | 0.0° |
