J42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | N4 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| N4 | C19 | sing | 1.47Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | O8 | sing | 1.43Å | 1.43Å | |
| O8 | C17 | sing | 1.36Å | 1.37Å | |
| C17 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C17 | C57 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.34Å | |
| C4 | O7 | doub | 1.22Å | 1.22Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| N2 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O6 | doub | 1.22Å | 1.22Å | |
| C11 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | O5 | doub | 1.21Å | 1.22Å | |
| C16 | O4 | sing | 1.34Å | 1.33Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | O3 | doub | 1.21Å | 1.22Å | |
| C15 | O2 | sing | 1.34Å | 1.33Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | O | sing | 1.34Å | 1.33Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C57 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C | BR | sing | 1.89Å | 1.89Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O9 | sing | 1.43Å | 1.43Å | |
| O9 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | O10 | sing | 1.43Å | 1.43Å | |
| O10 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | O11 | sing | 1.43Å | 1.43Å | |
| O11 | C27 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | O12 | sing | 1.43Å | 1.43Å | |
| O12 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | O13 | sing | 1.43Å | 1.43Å | |
| O13 | C31 | sing | 1.43Å | 1.43Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | O14 | sing | 1.43Å | 1.43Å | |
| O14 | C33 | sing | 1.43Å | 1.43Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | C35 | sing | 1.43Å | 1.43Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C36 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | C37 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C38 | O17 | sing | 1.43Å | 1.43Å | |
| O17 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C40 | O18 | sing | 1.43Å | 1.43Å | |
| O18 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C42 | O19 | sing | 1.43Å | 1.43Å | |
| O19 | C43 | sing | 1.43Å | 1.43Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C44 | O20 | sing | 1.43Å | 1.43Å | |
| O20 | C45 | sing | 1.43Å | 1.43Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C46 | N5 | sing | 1.46Å | 1.45Å | |
| N5 | C47 | sing | 1.35Å | 1.33Å | |
| C47 | O22 | doub | 1.21Å | 1.22Å | |
| C47 | C48 | sing | 1.51Å | 1.51Å | |
| C48 | C49 | sing | 1.53Å | 1.52Å | |
| C49 | C50 | sing | 1.53Å | 1.52Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C52 | C55 | sing | 1.54Å | 1.53Å | |
| C52 | S | sing | 1.84Å | 1.76Å | |
| C55 | C54 | sing | 1.53Å | 1.54Å | |
| C55 | N7 | sing | 1.47Å | 1.45Å | |
| C54 | C53 | sing | 1.54Å | 1.53Å | |
| C54 | N6 | sing | 1.47Å | 1.45Å | |
| C53 | S | sing | 1.84Å | 1.76Å | |
| N7 | C56 | sing | 1.34Å | 1.33Å | |
| C56 | O21 | doub | 1.22Å | 1.22Å | |
| C56 | N6 | sing | 1.34Å | 1.32Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C57 | H96 | sing | 1.08Å | 1.08Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C40 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C41 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C43 | H75 | sing | 1.09Å | 1.10Å | |
| C43 | H76 | sing | 1.09Å | 1.10Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| C46 | H81 | sing | 1.09Å | 1.10Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| N5 | H83 | sing | 0.97Å | 1.00Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| C48 | H85 | sing | 1.09Å | 1.10Å | |
| C49 | H86 | sing | 1.09Å | 1.10Å | |
| C49 | H87 | sing | 1.09Å | 1.10Å | |
| C50 | H88 | sing | 1.09Å | 1.10Å | |
| C50 | H89 | sing | 1.09Å | 1.10Å | |
| C51 | H90 | sing | 1.09Å | 1.10Å | |
| C51 | H91 | sing | 1.09Å | 1.10Å | |
| C52 | H2 | sing | 1.09Å | 1.10Å | |
| C55 | H4 | sing | 1.09Å | 1.10Å | |
| C54 | H3 | sing | 1.09Å | 1.10Å | |
| C53 | H93 | sing | 1.09Å | 1.10Å | |
| C53 | H92 | sing | 1.09Å | 1.10Å | |
| N7 | H95 | sing | 0.97Å | 1.00Å | |
| N6 | H94 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C20 | N4 | 122.0° | 120.0° |
| O23 | C20 | C21 | 119.6° | 120.0° |
| N4 | C20 | C21 | 118.4° | 120.0° |
| C20 | N4 | C19 | 123.2° | 120.0° |
| C20 | N4 | H30 | 118.4° | 120.0° |
| C20 | C21 | C22 | 109.8° | 109.5° |
| C20 | C21 | H31 | 109.4° | 109.5° |
| C20 | C21 | H32 | 109.4° | 109.5° |
| N4 | C19 | C18 | 111.9° | 109.5° |
| C19 | N4 | H30 | 118.4° | 120.0° |
| N4 | C19 | H28 | 108.9° | 109.4° |
| N4 | C19 | H29 | 108.9° | 109.5° |
| C19 | C18 | O8 | 109.7° | 109.5° |
| C18 | C19 | H28 | 108.9° | 109.5° |
| C18 | C19 | H29 | 108.8° | 109.5° |
| C19 | C18 | H26 | 109.4° | 109.5° |
| C19 | C18 | H27 | 109.4° | 109.5° |
| C18 | O8 | C17 | 120.0° | 117.0° |
| O8 | C18 | H26 | 109.4° | 109.5° |
| O8 | C18 | H27 | 109.4° | 109.4° |
| O8 | C17 | C3 | 125.3° | 120.1° |
| O8 | C17 | C57 | 115.5° | 120.1° |
| C3 | C17 | C57 | 119.2° | 119.9° |
| C17 | C3 | N | 129.1° | 120.1° |
| C17 | C3 | C2 | 116.3° | 119.8° |
| C17 | C57 | C | 121.2° | 120.0° |
| C17 | C57 | H96 | 119.4° | 120.0° |
| N | C3 | C2 | 114.7° | 120.1° |
| C3 | N | C4 | 130.1° | 120.0° |
| C3 | N | H7 | 115.0° | 120.0° |
| C3 | C2 | C1 | 122.2° | 120.0° |
| C3 | C2 | H6 | 118.9° | 120.0° |
| N | C4 | O7 | 126.1° | 120.0° |
| N | C4 | N1 | 114.8° | 120.0° |
| C4 | N | H7 | 114.9° | 120.0° |
| O7 | C4 | N1 | 119.0° | 120.0° |
| C4 | N1 | C5 | 122.3° | 120.0° |
| C4 | N1 | H8 | 118.8° | 120.0° |
| N1 | C5 | C6 | 111.8° | 109.5° |
| C5 | N1 | H8 | 118.8° | 120.1° |
| N1 | C5 | H9 | 108.9° | 109.5° |
| N1 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | C7 | 111.0° | 109.5° |
| C6 | C5 | H9 | 108.9° | 109.4° |
| C6 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | H11 | 109.1° | 109.5° |
| C5 | C6 | H12 | 109.1° | 109.5° |
| C6 | C7 | C8 | 111.0° | 109.5° |
| C7 | C6 | H11 | 109.1° | 109.5° |
| C7 | C6 | H12 | 109.1° | 109.5° |
| C6 | C7 | H13 | 109.1° | 109.5° |
| C6 | C7 | H14 | 109.1° | 109.5° |
| C7 | C8 | C9 | 111.0° | 109.5° |
| C8 | C7 | H13 | 109.1° | 109.5° |
| C8 | C7 | H14 | 109.1° | 109.4° |
| C7 | C8 | H15 | 109.1° | 109.5° |
| C7 | C8 | H16 | 109.1° | 109.4° |
| C8 | C9 | N2 | 110.0° | 109.5° |
| C8 | C9 | C10 | 109.4° | 109.5° |
| C9 | C8 | H15 | 109.1° | 109.5° |
| C9 | C8 | H16 | 109.1° | 109.4° |
| C8 | C9 | H | 108.2° | 109.4° |
| N2 | C9 | C10 | 111.6° | 109.5° |
| C9 | N2 | C11 | 121.5° | 120.0° |
| N2 | C9 | H | 109.1° | 109.4° |
| C9 | N2 | H18 | 119.3° | 119.9° |
| C9 | C10 | O1 | 120.7° | 120.0° |
| C9 | C10 | O | 120.1° | 120.0° |
| C10 | C9 | H | 108.4° | 109.5° |
| N2 | C11 | O6 | 121.0° | 120.0° |
| N2 | C11 | N3 | 118.0° | 120.0° |
| C11 | N2 | H18 | 119.2° | 120.1° |
| O6 | C11 | N3 | 121.0° | 120.0° |
| C11 | N3 | C12 | 121.5° | 120.0° |
| C11 | N3 | H19 | 119.3° | 120.0° |
| N3 | C12 | C16 | 111.6° | 109.5° |
| N3 | C12 | C13 | 110.0° | 109.4° |
| C12 | N3 | H19 | 119.3° | 120.0° |
| N3 | C12 | H1 | 109.1° | 109.4° |
| C16 | C12 | C13 | 109.4° | 109.5° |
| C12 | C16 | O5 | 120.7° | 120.1° |
| C12 | C16 | O4 | 120.2° | 120.0° |
| C16 | C12 | H1 | 108.4° | 109.5° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C13 | C12 | H1 | 108.2° | 109.5° |
| C12 | C13 | H20 | 109.1° | 109.5° |
| C12 | C13 | H21 | 109.1° | 109.4° |
| O5 | C16 | O4 | 119.2° | 120.0° |
| C16 | O4 | H25 | 109.5° | 117.0° |
| C13 | C14 | C15 | 109.7° | 109.5° |
| C14 | C13 | H20 | 109.1° | 109.5° |
| C14 | C13 | H21 | 109.1° | 109.5° |
| C13 | C14 | H22 | 109.4° | 109.5° |
| C13 | C14 | H23 | 109.4° | 109.5° |
| C14 | C15 | O3 | 120.5° | 120.0° |
| C14 | C15 | O2 | 120.5° | 120.0° |
| C15 | C14 | H22 | 109.4° | 109.4° |
| C15 | C14 | H23 | 109.4° | 109.5° |
| O3 | C15 | O2 | 119.0° | 120.0° |
| C15 | O2 | H24 | 109.5° | 117.1° |
| O1 | C10 | O | 119.2° | 120.0° |
| C10 | O | H17 | 109.5° | 117.0° |
| C2 | C1 | C | 120.9° | 120.1° |
| C1 | C2 | H6 | 118.9° | 120.0° |
| C2 | C1 | H5 | 119.5° | 120.0° |
| C1 | C | C57 | 120.3° | 120.2° |
| C1 | C | BR | 119.9° | 119.9° |
| C | C1 | H5 | 119.6° | 119.9° |
| C57 | C | BR | 119.8° | 119.9° |
| C | C57 | H96 | 119.4° | 120.0° |
| C21 | C22 | O9 | 109.7° | 109.5° |
| C22 | C21 | H31 | 109.4° | 109.5° |
| C22 | C21 | H32 | 109.4° | 109.5° |
| C21 | C22 | H33 | 109.4° | 109.4° |
| C21 | C22 | H34 | 109.4° | 109.4° |
| C22 | O9 | C23 | 111.9° | 114.0° |
| O9 | C22 | H33 | 109.4° | 109.5° |
| O9 | C22 | H34 | 109.4° | 109.5° |
| O9 | C23 | C24 | 109.7° | 109.4° |
| O9 | C23 | H35 | 109.4° | 109.5° |
| O9 | C23 | H36 | 109.4° | 109.4° |
| C23 | C24 | O10 | 109.8° | 109.5° |
| C24 | C23 | H35 | 109.4° | 109.5° |
| C24 | C23 | H36 | 109.4° | 109.5° |
| C23 | C24 | H37 | 109.4° | 109.4° |
| C23 | C24 | H38 | 109.4° | 109.5° |
| C24 | O10 | C25 | 111.8° | 114.0° |
| O10 | C24 | H37 | 109.4° | 109.5° |
| O10 | C24 | H38 | 109.4° | 109.5° |
| O10 | C25 | C26 | 109.8° | 109.5° |
| O10 | C25 | H39 | 109.4° | 109.5° |
| O10 | C25 | H40 | 109.4° | 109.5° |
| C25 | C26 | O11 | 109.8° | 109.5° |
| C26 | C25 | H39 | 109.4° | 109.5° |
| C26 | C25 | H40 | 109.4° | 109.5° |
| C25 | C26 | H41 | 109.4° | 109.5° |
| C25 | C26 | H42 | 109.4° | 109.5° |
| C26 | O11 | C27 | 111.8° | 114.0° |
| O11 | C26 | H41 | 109.4° | 109.5° |
| O11 | C26 | H42 | 109.4° | 109.5° |
| O11 | C27 | C28 | 109.8° | 109.5° |
| O11 | C27 | H43 | 109.4° | 109.5° |
| O11 | C27 | H44 | 109.4° | 109.5° |
| C27 | C28 | O12 | 109.8° | 109.5° |
| C28 | C27 | H43 | 109.4° | 109.5° |
| C28 | C27 | H44 | 109.4° | 109.5° |
| C27 | C28 | H45 | 109.4° | 109.5° |
| C27 | C28 | H46 | 109.4° | 109.5° |
| C28 | O12 | C29 | 111.9° | 114.0° |
| O12 | C28 | H45 | 109.4° | 109.5° |
| O12 | C28 | H46 | 109.4° | 109.5° |
| O12 | C29 | C30 | 109.8° | 109.4° |
| O12 | C29 | H47 | 109.4° | 109.5° |
| O12 | C29 | H48 | 109.4° | 109.5° |
| C29 | C30 | O13 | 109.8° | 109.5° |
| C30 | C29 | H47 | 109.4° | 109.5° |
| C30 | C29 | H48 | 109.4° | 109.5° |
| C29 | C30 | H49 | 109.4° | 109.4° |
| C29 | C30 | H50 | 109.4° | 109.5° |
| C30 | O13 | C31 | 111.8° | 114.0° |
| O13 | C30 | H49 | 109.4° | 109.5° |
| O13 | C30 | H50 | 109.4° | 109.5° |
| O13 | C31 | C32 | 109.7° | 109.5° |
| O13 | C31 | H51 | 109.4° | 109.5° |
| O13 | C31 | H52 | 109.4° | 109.5° |
| C31 | C32 | O14 | 109.7° | 109.4° |
| C32 | C31 | H51 | 109.4° | 109.4° |
| C32 | C31 | H52 | 109.4° | 109.4° |
| C31 | C32 | H53 | 109.4° | 109.5° |
| C31 | C32 | H54 | 109.4° | 109.4° |
| C32 | O14 | C33 | 111.8° | 114.0° |
| O14 | C32 | H53 | 109.4° | 109.5° |
| O14 | C32 | H54 | 109.4° | 109.5° |
| O14 | C33 | C34 | 109.7° | 109.5° |
| O14 | C33 | H55 | 109.4° | 109.4° |
| O14 | C33 | H56 | 109.4° | 109.4° |
| C33 | C34 | O15 | 109.7° | 109.5° |
| C34 | C33 | H55 | 109.4° | 109.5° |
| C34 | C33 | H56 | 109.4° | 109.5° |
| C33 | C34 | H57 | 109.4° | 109.4° |
| C33 | C34 | H58 | 109.4° | 109.4° |
| C34 | O15 | C35 | 111.8° | 114.0° |
| O15 | C34 | H57 | 109.4° | 109.5° |
| O15 | C34 | H58 | 109.4° | 109.5° |
| O15 | C35 | C36 | 109.7° | 109.5° |
| O15 | C35 | H59 | 109.4° | 109.4° |
| O15 | C35 | H60 | 109.4° | 109.5° |
| C35 | C36 | O16 | 109.7° | 109.5° |
| C36 | C35 | H59 | 109.4° | 109.5° |
| C36 | C35 | H60 | 109.4° | 109.5° |
| C35 | C36 | H61 | 109.4° | 109.5° |
| C35 | C36 | H62 | 109.4° | 109.5° |
| C36 | O16 | C37 | 111.8° | 114.0° |
| O16 | C36 | H61 | 109.4° | 109.4° |
| O16 | C36 | H62 | 109.4° | 109.4° |
| O16 | C37 | C38 | 109.7° | 109.5° |
| O16 | C37 | H63 | 109.4° | 109.5° |
| O16 | C37 | H64 | 109.4° | 109.5° |
| C37 | C38 | O17 | 109.7° | 109.4° |
| C38 | C37 | H63 | 109.4° | 109.5° |
| C38 | C37 | H64 | 109.4° | 109.4° |
| C37 | C38 | H65 | 109.4° | 109.5° |
| C37 | C38 | H66 | 109.4° | 109.5° |
| C38 | O17 | C39 | 111.8° | 114.0° |
| O17 | C38 | H65 | 109.4° | 109.5° |
| O17 | C38 | H66 | 109.4° | 109.5° |
| O17 | C39 | C40 | 109.7° | 109.5° |
| O17 | C39 | H67 | 109.4° | 109.4° |
| O17 | C39 | H68 | 109.4° | 109.5° |
| C39 | C40 | O18 | 109.7° | 109.5° |
| C40 | C39 | H67 | 109.4° | 109.4° |
| C40 | C39 | H68 | 109.4° | 109.5° |
| C39 | C40 | H69 | 109.4° | 109.5° |
| C39 | C40 | H70 | 109.4° | 109.4° |
| C40 | O18 | C41 | 111.8° | 114.0° |
| O18 | C40 | H69 | 109.4° | 109.5° |
| O18 | C40 | H70 | 109.4° | 109.4° |
| O18 | C41 | C42 | 109.7° | 109.4° |
| O18 | C41 | H71 | 109.4° | 109.5° |
| O18 | C41 | H72 | 109.4° | 109.5° |
| C41 | C42 | O19 | 109.7° | 109.5° |
| C42 | C41 | H71 | 109.4° | 109.5° |
| C42 | C41 | H72 | 109.4° | 109.5° |
| C41 | C42 | H73 | 109.4° | 109.5° |
| C41 | C42 | H74 | 109.4° | 109.5° |
| C42 | O19 | C43 | 111.8° | 114.0° |
| O19 | C42 | H73 | 109.4° | 109.4° |
| O19 | C42 | H74 | 109.4° | 109.5° |
| O19 | C43 | C44 | 109.7° | 109.4° |
| O19 | C43 | H75 | 109.4° | 109.5° |
| O19 | C43 | H76 | 109.4° | 109.4° |
| C43 | C44 | O20 | 109.7° | 109.5° |
| C44 | C43 | H75 | 109.4° | 109.5° |
| C44 | C43 | H76 | 109.4° | 109.5° |
| C43 | C44 | H77 | 109.4° | 109.4° |
| C43 | C44 | H78 | 109.4° | 109.5° |
| C44 | O20 | C45 | 111.7° | 114.0° |
| O20 | C44 | H77 | 109.4° | 109.4° |
| O20 | C44 | H78 | 109.4° | 109.5° |
| O20 | C45 | C46 | 109.7° | 109.5° |
| O20 | C45 | H79 | 109.4° | 109.5° |
| O20 | C45 | H80 | 109.4° | 109.5° |
| C45 | C46 | N5 | 111.8° | 109.5° |
| C46 | C45 | H79 | 109.4° | 109.4° |
| C46 | C45 | H80 | 109.4° | 109.5° |
| C45 | C46 | H81 | 108.9° | 109.5° |
| C45 | C46 | H82 | 108.9° | 109.4° |
| C46 | N5 | C47 | 121.5° | 120.0° |
| N5 | C46 | H81 | 108.9° | 109.5° |
| N5 | C46 | H82 | 108.9° | 109.5° |
| C46 | N5 | H83 | 119.2° | 120.0° |
| N5 | C47 | O22 | 122.9° | 120.0° |
| N5 | C47 | C48 | 116.5° | 120.0° |
| C47 | N5 | H83 | 119.2° | 120.0° |
| O22 | C47 | C48 | 120.5° | 120.0° |
| C47 | C48 | C49 | 109.8° | 109.5° |
| C47 | C48 | H84 | 109.4° | 109.5° |
| C47 | C48 | H85 | 109.4° | 109.5° |
| C48 | C49 | C50 | 111.0° | 109.5° |
| C49 | C48 | H84 | 109.4° | 109.5° |
| C49 | C48 | H85 | 109.4° | 109.5° |
| C48 | C49 | H86 | 109.1° | 109.5° |
| C48 | C49 | H87 | 109.1° | 109.5° |
| C49 | C50 | C51 | 111.0° | 109.5° |
| C50 | C49 | H86 | 109.1° | 109.4° |
| C50 | C49 | H87 | 109.1° | 109.5° |
| C49 | C50 | H88 | 109.1° | 109.5° |
| C49 | C50 | H89 | 109.1° | 109.5° |
| C50 | C51 | C52 | 111.0° | 109.5° |
| C51 | C50 | H88 | 109.1° | 109.4° |
| C51 | C50 | H89 | 109.1° | 109.5° |
| C50 | C51 | H90 | 109.1° | 109.4° |
| C50 | C51 | H91 | 109.1° | 109.5° |
| C51 | C52 | C55 | 113.6° | 110.8° |
| C51 | C52 | S | 110.0° | 110.8° |
| C52 | C51 | H90 | 109.1° | 109.5° |
| C52 | C51 | H91 | 109.1° | 109.5° |
| C51 | C52 | H2 | 109.9° | 110.7° |
| C55 | C52 | S | 106.2° | 102.7° |
| C52 | C55 | C54 | 112.5° | 112.4° |
| C52 | C55 | N7 | 113.4° | 109.2° |
| C55 | C52 | H2 | 109.8° | 110.8° |
| C52 | C55 | H4 | 109.2° | 110.2° |
| C52 | S | C53 | 101.8° | 94.8° |
| S | C52 | H2 | 107.1° | 110.9° |
| C54 | C55 | N7 | 102.1° | 104.0° |
| C55 | C54 | C53 | 113.2° | 112.4° |
| C55 | C54 | N6 | 102.5° | 104.0° |
| C54 | C55 | H4 | 109.1° | 110.3° |
| C55 | C54 | H3 | 109.5° | 110.2° |
| C55 | N7 | C56 | 113.4° | 109.0° |
| N7 | C55 | H4 | 110.3° | 110.6° |
| C55 | N7 | H95 | 123.3° | 125.5° |
| C53 | C54 | N6 | 111.2° | 109.3° |
| C54 | C53 | S | 106.2° | 102.7° |
| C53 | C54 | H3 | 109.6° | 110.2° |
| C54 | C53 | H93 | 110.3° | 110.8° |
| C54 | C53 | H92 | 110.3° | 110.8° |
| C54 | N6 | C56 | 113.2° | 109.1° |
| N6 | C54 | H3 | 110.7° | 110.6° |
| C54 | N6 | H94 | 123.4° | 125.5° |
| S | C53 | H93 | 110.3° | 110.7° |
| S | C53 | H92 | 110.3° | 110.7° |
| N7 | C56 | O21 | 125.6° | 123.1° |
| N7 | C56 | N6 | 108.8° | 113.9° |
| C56 | N7 | H95 | 123.3° | 125.5° |
| O21 | C56 | N6 | 125.6° | 123.0° |
| C56 | N6 | H94 | 123.4° | 125.5° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| H26 | C18 | H27 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.4° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.4° |
| H39 | C25 | H40 | 109.4° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.4° |
| H43 | C27 | H44 | 109.5° | 109.4° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.5° | 109.5° |
| H51 | C31 | H52 | 109.5° | 109.5° |
| H53 | C32 | H54 | 109.5° | 109.5° |
| H55 | C33 | H56 | 109.5° | 109.5° |
| H57 | C34 | H58 | 109.5° | 109.5° |
| H59 | C35 | H60 | 109.4° | 109.5° |
| H61 | C36 | H62 | 109.4° | 109.4° |
| H63 | C37 | H64 | 109.4° | 109.5° |
| H65 | C38 | H66 | 109.4° | 109.5° |
| H67 | C39 | H68 | 109.4° | 109.5° |
| H69 | C40 | H70 | 109.5° | 109.5° |
| H71 | C41 | H72 | 109.5° | 109.5° |
| H73 | C42 | H74 | 109.5° | 109.5° |
| H75 | C43 | H76 | 109.5° | 109.5° |
| H77 | C44 | H78 | 109.5° | 109.5° |
| H79 | C45 | H80 | 109.5° | 109.5° |
| H81 | C46 | H82 | 109.4° | 109.4° |
| H84 | C48 | H85 | 109.5° | 109.4° |
| H86 | C49 | H87 | 109.5° | 109.5° |
| H88 | C50 | H89 | 109.5° | 109.4° |
| H90 | C51 | H91 | 109.4° | 109.4° |
| H93 | C53 | H92 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C20 | N4 | C21 | 179.9° | 179.7° |
| O23 | C20 | N4 | C19 | 180.0° | 0.0° |
| O23 | C20 | C21 | C22 | 107.0° | 0.0° |
| O23 | C20 | N4 | H30 | 0.0° | 180.0° |
| O23 | C20 | C21 | H31 | 132.9° | 120.0° |
| O23 | C20 | C21 | H32 | 13.1° | 120.0° |
| C20 | N4 | C19 | H30 | 180.0° | 179.9° |
| C20 | N4 | C19 | C18 | 72.0° | 180.0° |
| N4 | C20 | C21 | C22 | 73.0° | 179.7° |
| C20 | N4 | C19 | H28 | 48.4° | 60.0° |
| C20 | N4 | C19 | H29 | 167.7° | 60.0° |
| N4 | C20 | C21 | H31 | 47.1° | 60.3° |
| N4 | C20 | C21 | H32 | 167.0° | 59.7° |
| C21 | C20 | N4 | C19 | 0.0° | 179.7° |
| C20 | C21 | C22 | H31 | 120.1° | 120.0° |
| C20 | C21 | C22 | H32 | 120.0° | 120.0° |
| C20 | C21 | C22 | O9 | 131.9° | 180.0° |
| C21 | C20 | N4 | H30 | 180.0° | 0.3° |
| C20 | C21 | H31 | H32 | 119.8° | 120.0° |
| C20 | C21 | C22 | H33 | 108.1° | 60.0° |
| C20 | C21 | C22 | H34 | 11.9° | 60.0° |
| N4 | C19 | C18 | H28 | 120.4° | 120.0° |
| N4 | C19 | C18 | H29 | 120.4° | 120.0° |
| N4 | C19 | C18 | O8 | 157.4° | 65.0° |
| N4 | C19 | H28 | H29 | 118.9° | 120.0° |
| N4 | C19 | C18 | H26 | 37.3° | 175.0° |
| N4 | C19 | C18 | H27 | 82.6° | 55.0° |
| C19 | C18 | O8 | H26 | 120.0° | 120.0° |
| C19 | C18 | O8 | H27 | 120.1° | 120.0° |
| C19 | C18 | O8 | C17 | 49.7° | 180.0° |
| C18 | C19 | N4 | H30 | 108.0° | 0.0° |
| C18 | C19 | H28 | H29 | 118.9° | 120.0° |
| C19 | C18 | H26 | H27 | 119.9° | 120.1° |
| C18 | O8 | C17 | C3 | 96.0° | 180.0° |
| C18 | O8 | C17 | C57 | 84.0° | 0.3° |
| O8 | C18 | C19 | H28 | 82.3° | 55.0° |
| O8 | C18 | C19 | H29 | 37.0° | 175.0° |
| O8 | C18 | H26 | H27 | 119.9° | 119.9° |
| O8 | C17 | C3 | C57 | 180.0° | 179.7° |
| O8 | C17 | C3 | N | 0.0° | 0.1° |
| O8 | C17 | C3 | C2 | 180.0° | 180.0° |
| O8 | C17 | C57 | C | 180.0° | 179.7° |
| C17 | O8 | C18 | H26 | 169.7° | 60.0° |
| C17 | O8 | C18 | H27 | 70.3° | 60.0° |
| O8 | C17 | C57 | H96 | 0.1° | 0.0° |
| C17 | C3 | N | C2 | 180.0° | 179.9° |
| C17 | C3 | N | C4 | 0.0° | 155.2° |
| C17 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C17 | C57 | C | 0.0° | 0.6° |
| C17 | C3 | N | H7 | 179.9° | 24.7° |
| C17 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C17 | C57 | H96 | 180.0° | 179.7° |
| C57 | C17 | C3 | N | 180.0° | 179.7° |
| C57 | C17 | C3 | C2 | 0.0° | 0.3° |
| C17 | C57 | C | C1 | 0.0° | 0.6° |
| C17 | C57 | C | H96 | 180.0° | 179.7° |
| C17 | C57 | C | BR | 180.0° | 179.7° |
| C3 | N | C4 | H7 | 180.0° | 180.0° |
| C3 | N | C4 | O7 | 0.1° | 5.6° |
| C3 | N | C4 | N1 | 179.9° | 174.4° |
| N | C3 | C2 | C1 | 180.0° | 180.0° |
| N | C3 | C2 | H6 | 0.0° | 0.1° |
| C2 | C3 | N | C4 | 180.0° | 24.8° |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C2 | C3 | N | H7 | 0.0° | 155.2° |
| C3 | C2 | C1 | H5 | 179.9° | 180.0° |
| N | C4 | O7 | N1 | 180.0° | 180.0° |
| N | C4 | N1 | C5 | 180.0° | 180.0° |
| N | C4 | N1 | H8 | 0.0° | 0.0° |
| O7 | C4 | N1 | C5 | 0.0° | 0.0° |
| O7 | C4 | N | H7 | 179.9° | 174.3° |
| O7 | C4 | N1 | H8 | 180.0° | 180.0° |
| C4 | N1 | C5 | H8 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 101.2° | 180.0° |
| N1 | C4 | N | H7 | 0.1° | 5.6° |
| C4 | N1 | C5 | H9 | 138.4° | 60.0° |
| C4 | N1 | C5 | H10 | 19.1° | 60.0° |
| N1 | C5 | C6 | H9 | 120.4° | 120.0° |
| N1 | C5 | C6 | H10 | 120.3° | 120.0° |
| N1 | C5 | C6 | C7 | 133.5° | 180.0° |
| N1 | C5 | H9 | H10 | 118.9° | 120.0° |
| N1 | C5 | C6 | H11 | 106.3° | 60.0° |
| N1 | C5 | C6 | H12 | 13.3° | 60.0° |
| C5 | C6 | C7 | H11 | 120.2° | 120.0° |
| C5 | C6 | C7 | H12 | 120.2° | 120.0° |
| C5 | C6 | C7 | C8 | 113.9° | 180.0° |
| C6 | C5 | N1 | H8 | 78.7° | 0.0° |
| C6 | C5 | H9 | H10 | 118.9° | 120.0° |
| C5 | C6 | H11 | H12 | 119.3° | 120.0° |
| C5 | C6 | C7 | H13 | 125.9° | 60.0° |
| C5 | C6 | C7 | H14 | 6.4° | 60.1° |
| C6 | C7 | C8 | H13 | 120.2° | 120.0° |
| C6 | C7 | C8 | H14 | 120.2° | 119.9° |
| C6 | C7 | C8 | C9 | 170.8° | 180.0° |
| C7 | C6 | C5 | H9 | 13.1° | 60.0° |
| C7 | C6 | C5 | H10 | 106.2° | 60.0° |
| C7 | C6 | H11 | H12 | 119.3° | 120.0° |
| C6 | C7 | H13 | H14 | 119.3° | 120.0° |
| C6 | C7 | C8 | H15 | 68.9° | 59.9° |
| C6 | C7 | C8 | H16 | 50.6° | 60.0° |
| C7 | C8 | C9 | H15 | 120.2° | 120.1° |
| C7 | C8 | C9 | H16 | 120.2° | 120.0° |
| C7 | C8 | C9 | N2 | 42.9° | 64.9° |
| C7 | C8 | C9 | C10 | 165.8° | 175.0° |
| C8 | C7 | C6 | H11 | 6.4° | 59.9° |
| C8 | C7 | C6 | H12 | 125.9° | 60.0° |
| C8 | C7 | H13 | H14 | 119.3° | 120.0° |
| C7 | C8 | H15 | H16 | 119.3° | 120.0° |
| C7 | C8 | C9 | H | 76.3° | 55.0° |
| C8 | C9 | N2 | C10 | 121.6° | 120.0° |
| C8 | C9 | N2 | H | 118.6° | 119.9° |
| C8 | C9 | C10 | H | 117.8° | 120.0° |
| C8 | C9 | N2 | C11 | 56.6° | 154.9° |
| C8 | C9 | C10 | O1 | 44.4° | 120.0° |
| C8 | C9 | C10 | O | 135.6° | 60.0° |
| C9 | C8 | C7 | H13 | 50.6° | 60.0° |
| C9 | C8 | C7 | H14 | 68.9° | 60.1° |
| C9 | C8 | H15 | H16 | 119.3° | 120.0° |
| C8 | C9 | N2 | H18 | 123.4° | 25.0° |
| N2 | C9 | C10 | H | 120.2° | 120.0° |
| C9 | N2 | C11 | H18 | 180.0° | 179.9° |
| C9 | N2 | C11 | O6 | 0.0° | 0.0° |
| C9 | N2 | C11 | N3 | 180.0° | 180.0° |
| N2 | C9 | C10 | O1 | 77.6° | 0.0° |
| N2 | C9 | C10 | O | 102.4° | 180.0° |
| N2 | C9 | C8 | H15 | 163.1° | 175.0° |
| N2 | C9 | C8 | H16 | 77.3° | 55.0° |
| C10 | C9 | N2 | C11 | 65.1° | 85.0° |
| C9 | C10 | O1 | O | 180.0° | 180.0° |
| C10 | C9 | C8 | H15 | 74.0° | 55.0° |
| C10 | C9 | C8 | H16 | 45.6° | 65.0° |
| C10 | C9 | N2 | H18 | 114.9° | 95.1° |
| C9 | C10 | O | H17 | 180.0° | 180.0° |
| N2 | C11 | O6 | N3 | 180.0° | 180.0° |
| N2 | C11 | N3 | C12 | 180.0° | 180.0° |
| C11 | N2 | C9 | H | 175.1° | 35.0° |
| N2 | C11 | N3 | H19 | 0.0° | 0.0° |
| O6 | C11 | N3 | C12 | 0.1° | 0.0° |
| O6 | C11 | N2 | H18 | 180.0° | 179.9° |
| O6 | C11 | N3 | H19 | 179.9° | 180.0° |
| C11 | N3 | C12 | H19 | 180.0° | 180.0° |
| C11 | N3 | C12 | C16 | 170.1° | 85.0° |
| C11 | N3 | C12 | C13 | 68.2° | 155.0° |
| N3 | C11 | N2 | H18 | 0.0° | 0.1° |
| C11 | N3 | C12 | H1 | 50.3° | 35.0° |
| N3 | C12 | C16 | C13 | 122.0° | 119.9° |
| N3 | C12 | C16 | H1 | 120.2° | 120.0° |
| N3 | C12 | C13 | H1 | 119.1° | 120.0° |
| N3 | C12 | C16 | O5 | 19.8° | 0.0° |
| N3 | C12 | C16 | O4 | 160.1° | 180.0° |
| N3 | C12 | C13 | C14 | 176.5° | 65.0° |
| N3 | C12 | C13 | H20 | 63.2° | 55.1° |
| N3 | C12 | C13 | H21 | 56.3° | 175.0° |
| C16 | C12 | C13 | H1 | 118.0° | 120.1° |
| C12 | C16 | O5 | O4 | 179.9° | 180.0° |
| C16 | C12 | C13 | C14 | 53.6° | 175.0° |
| C16 | C12 | N3 | H19 | 9.9° | 95.0° |
| C12 | C16 | O4 | H25 | 179.9° | 180.0° |
| C16 | C12 | C13 | H20 | 173.8° | 64.9° |
| C16 | C12 | C13 | H21 | 66.6° | 55.1° |
| C13 | C12 | C16 | O5 | 102.2° | 119.9° |
| C13 | C12 | C16 | O4 | 77.9° | 60.1° |
| C12 | C13 | C14 | H20 | 120.2° | 120.0° |
| C12 | C13 | C14 | H21 | 120.2° | 119.9° |
| C12 | C13 | C14 | C15 | 175.9° | 179.9° |
| C13 | C12 | N3 | H19 | 111.7° | 25.0° |
| C12 | C13 | H20 | H21 | 119.3° | 119.9° |
| C12 | C13 | C14 | H22 | 64.1° | 60.0° |
| C12 | C13 | C14 | H23 | 55.8° | 60.0° |
| O5 | C16 | C12 | H1 | 140.1° | 120.0° |
| O5 | C16 | O4 | H25 | 0.0° | 0.1° |
| O4 | C16 | C12 | H1 | 39.8° | 60.0° |
| C13 | C14 | C15 | H22 | 120.0° | 120.0° |
| C13 | C14 | C15 | H23 | 120.0° | 120.0° |
| C13 | C14 | C15 | O3 | 29.3° | 0.0° |
| C13 | C14 | C15 | O2 | 150.7° | 179.9° |
| C14 | C13 | C12 | H1 | 64.4° | 54.9° |
| C14 | C13 | H20 | H21 | 119.3° | 120.0° |
| C13 | C14 | H22 | H23 | 119.9° | 120.1° |
| C14 | C15 | O3 | O2 | 180.0° | 179.9° |
| C15 | C14 | C13 | H20 | 55.7° | 60.0° |
| C15 | C14 | C13 | H21 | 63.9° | 60.0° |
| C15 | C14 | H22 | H23 | 119.9° | 120.0° |
| C14 | C15 | O2 | H24 | 180.0° | 180.0° |
| O3 | C15 | C14 | H22 | 149.4° | 120.0° |
| O3 | C15 | C14 | H23 | 90.7° | 120.0° |
| O3 | C15 | O2 | H24 | 0.0° | 0.1° |
| O2 | C15 | C14 | H22 | 30.7° | 60.1° |
| O2 | C15 | C14 | H23 | 89.3° | 59.9° |
| O1 | C10 | C9 | H | 162.2° | 120.0° |
| O1 | C10 | O | H17 | 0.0° | 0.0° |
| O | C10 | C9 | H | 17.8° | 60.0° |
| C2 | C1 | C | H5 | 180.0° | 179.9° |
| C2 | C1 | C | C57 | 0.1° | 0.3° |
| C2 | C1 | C | BR | 180.0° | 180.0° |
| C1 | C | C57 | BR | 179.9° | 179.7° |
| C | C1 | C2 | H6 | 179.9° | 179.9° |
| C1 | C | C57 | H96 | 179.9° | 179.7° |
| C57 | C | C1 | H5 | 179.9° | 179.7° |
| BR | C | C1 | H5 | 0.0° | 0.0° |
| BR | C | C57 | H96 | 0.0° | 0.0° |
| C21 | C22 | O9 | H33 | 120.0° | 120.0° |
| C21 | C22 | O9 | H34 | 120.1° | 120.0° |
| C21 | C22 | O9 | C23 | 153.4° | 180.0° |
| C22 | C21 | H31 | H32 | 119.8° | 120.0° |
| C21 | C22 | H33 | H34 | 119.9° | 119.9° |
| C22 | O9 | C23 | C24 | 153.3° | 180.0° |
| O9 | C22 | C21 | H31 | 11.8° | 60.0° |
| O9 | C22 | C21 | H32 | 108.1° | 60.0° |
| O9 | C22 | H33 | H34 | 119.9° | 120.1° |
| C22 | O9 | C23 | H35 | 33.3° | 60.0° |
| C22 | O9 | C23 | H36 | 86.6° | 60.0° |
| O9 | C23 | C24 | H35 | 120.0° | 120.0° |
| O9 | C23 | C24 | H36 | 120.0° | 119.9° |
| O9 | C23 | C24 | O10 | 127.1° | 65.0° |
| C23 | O9 | C22 | H33 | 33.4° | 60.0° |
| C23 | O9 | C22 | H34 | 86.5° | 60.0° |
| O9 | C23 | H35 | H36 | 119.9° | 120.0° |
| O9 | C23 | C24 | H37 | 7.0° | 175.0° |
| O9 | C23 | C24 | H38 | 112.9° | 55.0° |
| C23 | C24 | O10 | H37 | 120.1° | 120.0° |
| C23 | C24 | O10 | H38 | 120.0° | 120.0° |
| C23 | C24 | O10 | C25 | 161.6° | 179.9° |
| C24 | C23 | H35 | H36 | 119.9° | 120.1° |
| C23 | C24 | H37 | H38 | 119.8° | 120.0° |
| C24 | O10 | C25 | C26 | 179.1° | 180.0° |
| O10 | C24 | C23 | H35 | 112.9° | 55.0° |
| O10 | C24 | C23 | H36 | 7.1° | 175.1° |
| O10 | C24 | H37 | H38 | 119.9° | 120.0° |
| C24 | O10 | C25 | H39 | 60.8° | 60.0° |
| C24 | O10 | C25 | H40 | 59.1° | 60.1° |
| O10 | C25 | C26 | H39 | 120.0° | 120.0° |
| O10 | C25 | C26 | H40 | 120.1° | 120.0° |
| O10 | C25 | C26 | O11 | 162.2° | 65.0° |
| C25 | O10 | C24 | H37 | 41.6° | 60.0° |
| C25 | O10 | C24 | H38 | 78.4° | 60.0° |
| O10 | C25 | H39 | H40 | 119.8° | 120.0° |
| O10 | C25 | C26 | H41 | 42.2° | 175.0° |
| O10 | C25 | C26 | H42 | 77.7° | 55.0° |
| C25 | C26 | O11 | H41 | 120.0° | 120.0° |
| C25 | C26 | O11 | H42 | 120.0° | 120.0° |
| C25 | C26 | O11 | C27 | 176.7° | 180.0° |
| C26 | C25 | H39 | H40 | 119.9° | 120.0° |
| C25 | C26 | H41 | H42 | 119.9° | 120.0° |
| C26 | O11 | C27 | C28 | 176.3° | 180.0° |
| O11 | C26 | C25 | H39 | 77.7° | 55.0° |
| O11 | C26 | C25 | H40 | 42.2° | 175.0° |
| O11 | C26 | H41 | H42 | 119.9° | 120.0° |
| C26 | O11 | C27 | H43 | 56.3° | 60.0° |
| C26 | O11 | C27 | H44 | 63.6° | 60.0° |
| O11 | C27 | C28 | H43 | 120.1° | 120.0° |
| O11 | C27 | C28 | H44 | 120.0° | 120.0° |
| O11 | C27 | C28 | O12 | 166.0° | 65.0° |
| C27 | O11 | C26 | H41 | 63.3° | 60.0° |
| C27 | O11 | C26 | H42 | 56.6° | 60.0° |
| O11 | C27 | H43 | H44 | 119.8° | 120.0° |
| O11 | C27 | C28 | H45 | 74.0° | 175.0° |
| O11 | C27 | C28 | H46 | 46.0° | 55.0° |
| C27 | C28 | O12 | H45 | 120.0° | 120.0° |
| C27 | C28 | O12 | H46 | 120.1° | 120.0° |
| C27 | C28 | O12 | C29 | 175.6° | 180.0° |
| C28 | C27 | H43 | H44 | 119.9° | 120.0° |
| C27 | C28 | H45 | H46 | 119.9° | 120.0° |
| C28 | O12 | C29 | C30 | 178.9° | 180.0° |
| O12 | C28 | C27 | H43 | 45.9° | 55.0° |
| O12 | C28 | C27 | H44 | 74.0° | 175.0° |
| O12 | C28 | H45 | H46 | 119.8° | 120.0° |
| C28 | O12 | C29 | H47 | 61.0° | 60.0° |
| C28 | O12 | C29 | H48 | 58.9° | 60.0° |
| O12 | C29 | C30 | H47 | 120.0° | 120.0° |
| O12 | C29 | C30 | H48 | 120.0° | 120.0° |
| O12 | C29 | C30 | O13 | 177.7° | 65.0° |
| C29 | O12 | C28 | H45 | 64.3° | 60.0° |
| C29 | O12 | C28 | H46 | 55.6° | 59.9° |
| O12 | C29 | H47 | H48 | 119.9° | 120.0° |
| O12 | C29 | C30 | H49 | 57.6° | 175.0° |
| O12 | C29 | C30 | H50 | 62.3° | 55.0° |
| C29 | C30 | O13 | H49 | 120.1° | 119.9° |
| C29 | C30 | O13 | H50 | 120.0° | 120.0° |
| C29 | C30 | O13 | C31 | 179.8° | 180.0° |
| C30 | C29 | H47 | H48 | 119.9° | 120.0° |
| C29 | C30 | H49 | H50 | 119.9° | 120.0° |
| C30 | O13 | C31 | C32 | 180.0° | 180.0° |
| O13 | C30 | C29 | H47 | 62.3° | 54.9° |
| O13 | C30 | C29 | H48 | 57.6° | 175.0° |
| O13 | C30 | H49 | H50 | 119.9° | 120.1° |
| C30 | O13 | C31 | H51 | 60.0° | 60.0° |
| C30 | O13 | C31 | H52 | 60.0° | 60.0° |
| O13 | C31 | C32 | H51 | 120.0° | 120.0° |
| O13 | C31 | C32 | H52 | 120.0° | 120.0° |
| O13 | C31 | C32 | O14 | 179.4° | 65.0° |
| C31 | O13 | C30 | H49 | 59.7° | 60.1° |
| C31 | O13 | C30 | H50 | 60.2° | 60.0° |
| O13 | C31 | H51 | H52 | 119.9° | 120.1° |
| O13 | C31 | C32 | H53 | 60.6° | 175.0° |
| O13 | C31 | C32 | H54 | 59.4° | 55.0° |
| C31 | C32 | O14 | H53 | 120.0° | 120.0° |
| C31 | C32 | O14 | H54 | 120.0° | 120.0° |
| C31 | C32 | O14 | C33 | 179.9° | 180.0° |
| C32 | C31 | H51 | H52 | 119.9° | 119.9° |
| C31 | C32 | H53 | H54 | 119.9° | 120.0° |
| C32 | O14 | C33 | C34 | 180.0° | 180.0° |
| O14 | C32 | C31 | H51 | 59.4° | 55.0° |
| O14 | C32 | C31 | H52 | 60.5° | 175.0° |
| O14 | C32 | H53 | H54 | 119.9° | 120.1° |
| C32 | O14 | C33 | H55 | 60.0° | 60.0° |
| C32 | O14 | C33 | H56 | 59.9° | 60.0° |
| O14 | C33 | C34 | H55 | 120.0° | 120.0° |
| O14 | C33 | C34 | H56 | 120.1° | 119.9° |
| O14 | C33 | C34 | O15 | 179.9° | 65.0° |
| C33 | O14 | C32 | H53 | 60.1° | 60.0° |
| C33 | O14 | C32 | H54 | 59.9° | 60.0° |
| O14 | C33 | H55 | H56 | 119.9° | 119.9° |
| O14 | C33 | C34 | H57 | 59.9° | 175.0° |
| O14 | C33 | C34 | H58 | 60.1° | 55.0° |
| C33 | C34 | O15 | H57 | 120.0° | 120.0° |
| C33 | C34 | O15 | H58 | 120.0° | 120.0° |
| C33 | C34 | O15 | C35 | 180.0° | 180.0° |
| C34 | C33 | H55 | H56 | 119.9° | 120.1° |
| C33 | C34 | H57 | H58 | 119.9° | 120.0° |
| C34 | O15 | C35 | C36 | 180.0° | 180.0° |
| O15 | C34 | C33 | H55 | 60.1° | 54.9° |
| O15 | C34 | C33 | H56 | 59.8° | 175.0° |
| O15 | C34 | H57 | H58 | 119.9° | 120.0° |
| C34 | O15 | C35 | H59 | 60.0° | 60.1° |
| C34 | O15 | C35 | H60 | 59.9° | 60.0° |
| O15 | C35 | C36 | H59 | 120.0° | 119.9° |
| O15 | C35 | C36 | H60 | 120.0° | 120.0° |
| O15 | C35 | C36 | O16 | NaN° | 65.0° |
| C35 | O15 | C34 | H57 | 59.9° | 60.0° |
| C35 | O15 | C34 | H58 | 60.0° | 60.0° |
| O15 | C35 | H59 | H60 | 119.9° | 120.0° |
| O15 | C35 | C36 | H61 | 60.0° | 175.0° |
| O15 | C35 | C36 | H62 | 60.0° | 55.0° |
| C35 | C36 | O16 | H61 | 120.0° | 120.0° |
| C35 | C36 | O16 | H62 | 120.1° | 120.1° |
| C35 | C36 | O16 | C37 | 180.0° | 180.0° |
| C36 | C35 | H59 | H60 | 119.9° | 120.0° |
| C35 | C36 | H61 | H62 | 119.9° | 120.1° |
| C36 | O16 | C37 | C38 | 180.0° | 180.0° |
| O16 | C36 | C35 | H59 | 60.0° | 54.9° |
| O16 | C36 | C35 | H60 | 60.0° | 175.0° |
| O16 | C36 | H61 | H62 | 119.9° | 119.9° |
| C36 | O16 | C37 | H63 | 59.9° | 60.0° |
| C36 | O16 | C37 | H64 | 60.0° | 60.0° |
| O16 | C37 | C38 | H63 | 120.1° | 120.0° |
| O16 | C37 | C38 | H64 | 120.1° | 120.0° |
| O16 | C37 | C38 | O17 | 179.9° | 65.0° |
| C37 | O16 | C36 | H61 | 60.0° | 59.9° |
| C37 | O16 | C36 | H62 | 59.9° | 59.9° |
| O16 | C37 | H63 | H64 | 119.9° | 120.0° |
| O16 | C37 | C38 | H65 | 59.8° | 175.0° |
| O16 | C37 | C38 | H66 | 60.0° | 55.0° |
| C37 | C38 | O17 | H65 | 120.1° | 120.0° |
| C37 | C38 | O17 | H66 | 120.0° | 120.0° |
| C37 | C38 | O17 | C39 | 179.8° | 180.0° |
| C38 | C37 | H63 | H64 | 119.9° | 120.0° |
| C37 | C38 | H65 | H66 | 119.8° | 120.0° |
| C38 | O17 | C39 | C40 | 179.9° | 180.0° |
| O17 | C38 | C37 | H63 | 60.0° | 55.0° |
| O17 | C38 | C37 | H64 | 59.9° | 175.0° |
| O17 | C38 | H65 | H66 | 119.9° | 120.0° |
| C38 | O17 | C39 | H67 | 60.1° | 60.0° |
| C38 | O17 | C39 | H68 | 59.8° | 60.0° |
| O17 | C39 | C40 | H67 | 120.0° | 120.0° |
| O17 | C39 | C40 | H68 | 120.1° | 120.1° |
| O17 | C39 | C40 | O18 | 180.0° | 64.9° |
| C39 | O17 | C38 | H65 | 60.1° | 60.0° |
| C39 | O17 | C38 | H66 | 59.8° | 60.0° |
| O17 | C39 | H67 | H68 | 119.9° | 120.0° |
| O17 | C39 | C40 | H69 | 60.0° | 175.0° |
| O17 | C39 | C40 | H70 | 59.9° | 55.0° |
| C39 | C40 | O18 | H69 | 120.0° | 120.1° |
| C39 | C40 | O18 | H70 | 120.0° | 119.9° |
| C39 | C40 | O18 | C41 | 179.2° | 180.0° |
| C40 | C39 | H67 | H68 | 119.9° | 120.0° |
| C39 | C40 | H69 | H70 | 119.9° | 120.0° |
| C40 | O18 | C41 | C42 | 177.6° | 180.0° |
| O18 | C40 | C39 | H67 | 59.9° | 55.0° |
| O18 | C40 | C39 | H68 | 60.0° | 175.0° |
| O18 | C40 | H69 | H70 | 119.9° | 120.0° |
| C40 | O18 | C41 | H71 | 57.5° | 60.0° |
| C40 | O18 | C41 | H72 | 62.4° | 60.0° |
| O18 | C41 | C42 | H71 | 120.0° | 120.0° |
| O18 | C41 | C42 | H72 | 120.1° | 120.0° |
| O18 | C41 | C42 | O19 | 174.6° | 65.0° |
| C41 | O18 | C40 | H69 | 60.8° | 60.0° |
| C41 | O18 | C40 | H70 | 59.2° | 60.0° |
| O18 | C41 | H71 | H72 | 119.9° | 120.0° |
| O18 | C41 | C42 | H73 | 65.4° | 175.0° |
| O18 | C41 | C42 | H74 | 54.6° | 55.0° |
| C41 | C42 | O19 | H73 | 120.0° | 120.0° |
| C41 | C42 | O19 | H74 | 120.0° | 120.0° |
| C41 | C42 | O19 | C43 | 174.1° | 180.0° |
| C42 | C41 | H71 | H72 | 119.9° | 120.0° |
| C41 | C42 | H73 | H74 | 119.9° | 120.0° |
| C42 | O19 | C43 | C44 | 172.9° | 180.0° |
| O19 | C42 | C41 | H71 | 54.6° | 55.0° |
| O19 | C42 | C41 | H72 | 65.3° | 175.0° |
| O19 | C42 | H73 | H74 | 119.9° | 120.0° |
| C42 | O19 | C43 | H75 | 52.9° | 60.0° |
| C42 | O19 | C43 | H76 | 67.0° | 60.0° |
| O19 | C43 | C44 | H75 | 120.0° | 120.0° |
| O19 | C43 | C44 | H76 | 120.0° | 119.9° |
| O19 | C43 | C44 | O20 | 175.5° | 65.0° |
| C43 | O19 | C42 | H73 | 54.1° | 60.0° |
| C43 | O19 | C42 | H74 | 65.8° | 60.0° |
| O19 | C43 | H75 | H76 | 119.9° | 120.0° |
| O19 | C43 | C44 | H77 | 55.5° | 175.0° |
| O19 | C43 | C44 | H78 | 64.4° | 55.0° |
| C43 | C44 | O20 | H77 | 120.0° | 119.9° |
| C43 | C44 | O20 | H78 | 120.0° | 120.1° |
| C43 | C44 | O20 | C45 | 179.2° | 179.9° |
| C44 | C43 | H75 | H76 | 119.9° | 120.0° |
| C43 | C44 | H77 | H78 | 119.9° | 120.0° |
| C44 | O20 | C45 | C46 | 170.1° | 180.0° |
| O20 | C44 | C43 | H75 | 64.5° | 55.0° |
| O20 | C44 | C43 | H76 | 55.5° | 175.0° |
| O20 | C44 | H77 | H78 | 119.9° | 120.0° |
| C44 | O20 | C45 | H79 | 69.8° | 60.0° |
| C44 | O20 | C45 | H80 | 50.1° | 60.0° |
| O20 | C45 | C46 | H79 | 120.0° | 120.0° |
| O20 | C45 | C46 | H80 | 120.0° | 120.0° |
| O20 | C45 | C46 | N5 | 164.2° | 65.0° |
| C45 | O20 | C44 | H77 | 59.2° | 60.0° |
| C45 | O20 | C44 | H78 | 60.7° | 60.0° |
| O20 | C45 | H79 | H80 | 119.9° | 120.0° |
| O20 | C45 | C46 | H81 | 75.5° | 175.0° |
| O20 | C45 | C46 | H82 | 43.8° | 55.0° |
| C45 | C46 | N5 | H81 | 120.4° | 120.0° |
| C45 | C46 | N5 | H82 | 120.4° | 120.0° |
| C45 | C46 | N5 | C47 | 53.1° | 180.0° |
| C46 | C45 | H79 | H80 | 119.9° | 120.0° |
| C45 | C46 | H81 | H82 | 118.9° | 120.0° |
| C45 | C46 | N5 | H83 | 126.9° | 0.0° |
| C46 | N5 | C47 | H83 | 180.0° | 180.0° |
| C46 | N5 | C47 | O22 | 0.0° | 0.1° |
| C46 | N5 | C47 | C48 | 179.9° | 180.0° |
| N5 | C46 | C45 | H79 | 44.2° | 55.0° |
| N5 | C46 | C45 | H80 | 75.8° | 175.0° |
| N5 | C46 | H81 | H82 | 118.9° | 120.0° |
| N5 | C47 | O22 | C48 | 180.0° | 179.9° |
| N5 | C47 | C48 | C49 | 149.9° | 180.0° |
| C47 | N5 | C46 | H81 | 67.3° | 60.0° |
| C47 | N5 | C46 | H82 | 173.5° | 60.0° |
| N5 | C47 | C48 | H84 | 90.1° | 60.0° |
| N5 | C47 | C48 | H85 | 29.8° | 60.0° |
| O22 | C47 | C48 | C49 | 30.1° | 0.0° |
| O22 | C47 | N5 | H83 | 180.0° | 179.9° |
| O22 | C47 | C48 | H84 | 90.0° | 120.0° |
| O22 | C47 | C48 | H85 | 150.1° | 120.0° |
| C47 | C48 | C49 | H84 | 120.0° | 120.0° |
| C47 | C48 | C49 | H85 | 120.0° | 120.0° |
| C47 | C48 | C49 | C50 | 178.3° | 180.0° |
| C48 | C47 | N5 | H83 | 0.1° | 0.0° |
| C47 | C48 | H84 | H85 | 119.9° | 120.0° |
| C47 | C48 | C49 | H86 | 61.5° | 60.0° |
| C47 | C48 | C49 | H87 | 58.0° | 60.0° |
| C48 | C49 | C50 | H86 | 120.2° | 120.0° |
| C48 | C49 | C50 | H87 | 120.2° | 120.0° |
| C48 | C49 | C50 | C51 | 169.2° | 180.0° |
| C49 | C48 | H84 | H85 | 119.9° | 120.0° |
| C48 | C49 | H86 | H87 | 119.3° | 120.1° |
| C48 | C49 | C50 | H88 | 70.6° | 60.0° |
| C48 | C49 | C50 | H89 | 49.0° | 60.0° |
| C49 | C50 | C51 | H88 | 120.3° | 120.0° |
| C49 | C50 | C51 | H89 | 120.2° | 120.1° |
| C49 | C50 | C51 | C52 | 135.9° | 180.0° |
| C50 | C49 | C48 | H84 | 58.2° | 60.0° |
| C50 | C49 | C48 | H85 | 61.7° | 60.0° |
| C50 | C49 | H86 | H87 | 119.3° | 120.0° |
| C49 | C50 | H88 | H89 | 119.3° | 120.0° |
| C49 | C50 | C51 | H90 | 103.8° | 60.0° |
| C49 | C50 | C51 | H91 | 15.7° | 59.9° |
| C50 | C51 | C52 | H90 | 120.3° | 120.0° |
| C50 | C51 | C52 | H91 | 120.3° | 120.1° |
| C50 | C51 | C52 | C55 | 177.8° | 175.0° |
| C50 | C51 | C52 | S | 58.9° | 71.7° |
| C51 | C50 | C49 | H86 | 48.9° | 60.0° |
| C51 | C50 | C49 | H87 | 70.6° | 60.0° |
| C51 | C50 | H88 | H89 | 119.2° | 120.0° |
| C50 | C51 | H90 | H91 | 119.3° | 120.0° |
| C50 | C51 | C52 | H2 | 58.8° | 51.7° |
| C51 | C52 | C55 | S | 121.1° | 118.3° |
| C51 | C52 | C55 | H2 | 123.4° | 123.2° |
| C51 | C52 | S | H2 | 119.4° | 123.3° |
| C51 | C52 | C55 | C54 | 123.5° | 142.9° |
| C51 | C52 | C55 | N7 | 8.3° | 28.0° |
| C51 | C52 | S | C53 | 125.1° | 153.0° |
| C52 | C51 | C50 | H88 | 15.7° | 60.0° |
| C52 | C51 | C50 | H89 | 103.8° | 59.9° |
| C52 | C51 | H90 | H91 | 119.3° | 120.0° |
| C51 | C52 | C55 | H4 | 115.1° | 93.7° |
| C55 | C52 | S | H2 | 117.3° | 118.4° |
| C52 | C55 | C54 | N7 | 121.9° | 118.0° |
| C52 | C55 | C54 | H4 | 121.4° | 123.4° |
| C52 | C55 | N7 | H4 | 122.8° | 121.5° |
| C52 | C55 | C54 | C53 | 2.3° | 0.0° |
| C52 | C55 | C54 | N6 | 122.1° | 118.1° |
| C55 | C52 | S | C53 | 1.8° | 34.7° |
| C52 | C55 | N7 | C56 | 121.5° | 120.2° |
| C55 | C52 | C51 | H90 | 61.9° | 55.0° |
| C55 | C52 | C51 | H91 | 57.6° | 64.9° |
| C52 | C55 | C54 | H3 | 120.3° | 123.4° |
| C52 | C55 | N7 | H95 | 58.5° | 59.8° |
| S | C52 | C55 | C54 | 2.5° | 24.6° |
| S | C52 | C55 | N7 | 112.8° | 90.3° |
| C52 | S | C53 | C54 | 0.5° | 34.7° |
| S | C52 | C51 | H90 | 179.2° | 168.3° |
| S | C52 | C51 | H91 | 61.4° | 48.4° |
| S | C52 | C55 | H4 | 123.8° | 148.0° |
| C52 | S | C53 | H93 | 118.9° | 83.6° |
| C52 | S | C53 | H92 | 120.0° | 153.0° |
| C54 | C55 | N7 | H4 | 115.9° | 118.4° |
| C55 | C54 | C53 | N6 | 114.7° | 114.9° |
| C55 | C54 | C53 | H3 | 122.5° | 123.4° |
| C55 | C54 | N6 | H3 | 116.7° | 118.3° |
| C55 | C54 | C53 | S | 0.9° | 24.6° |
| C54 | C55 | N7 | C56 | 0.2° | 0.0° |
| C55 | C54 | N6 | C56 | 0.2° | 0.1° |
| C54 | C55 | C52 | H2 | 113.0° | 93.9° |
| C55 | C54 | C53 | H93 | 120.4° | 93.7° |
| C55 | C54 | C53 | H92 | 118.6° | 142.9° |
| C54 | C55 | N7 | H95 | 179.8° | 180.0° |
| C55 | C54 | N6 | H94 | 179.8° | 180.0° |
| N7 | C55 | C54 | C53 | 119.6° | 118.0° |
| N7 | C55 | C54 | N6 | 0.2° | 0.1° |
| C55 | N7 | C56 | H95 | 180.0° | 180.0° |
| C55 | N7 | C56 | O21 | 179.9° | 180.0° |
| C55 | N7 | C56 | N6 | 0.1° | 0.0° |
| N7 | C55 | C52 | H2 | 131.7° | 151.2° |
| N7 | C55 | C54 | H3 | 117.8° | 118.6° |
| C53 | C54 | N6 | H3 | 122.2° | 121.5° |
| C54 | C53 | S | H93 | 119.5° | 118.3° |
| C54 | C53 | S | H92 | 119.5° | 118.3° |
| C53 | C54 | N6 | C56 | 121.0° | 120.2° |
| C53 | C54 | C55 | H4 | 123.6° | 123.4° |
| C54 | C53 | H93 | H92 | 121.5° | 123.4° |
| C53 | C54 | N6 | H94 | 59.0° | 59.8° |
| N6 | C54 | C53 | S | 115.6° | 90.3° |
| C54 | N6 | C56 | N7 | 0.0° | 0.0° |
| C54 | N6 | C56 | O21 | 180.0° | 180.0° |
| C54 | N6 | C56 | H94 | 180.0° | 180.0° |
| N6 | C54 | C55 | H4 | 116.5° | 118.5° |
| N6 | C54 | C53 | H93 | 124.9° | 151.4° |
| N6 | C54 | C53 | H92 | 3.9° | 28.0° |
| C53 | S | C52 | H2 | 115.5° | 83.7° |
| S | C53 | C54 | H3 | 121.6° | 148.0° |
| S | C53 | H93 | H92 | 121.5° | 123.3° |
| N7 | C56 | O21 | N6 | 180.0° | 180.0° |
| C56 | N7 | C55 | H4 | 115.7° | 118.3° |
| N7 | C56 | N6 | H94 | 180.0° | 180.0° |
| O21 | C56 | N7 | H95 | 0.1° | 0.0° |
| O21 | C56 | N6 | H94 | 0.0° | 0.0° |
| C56 | N6 | C54 | H3 | 116.8° | 118.4° |
| N6 | C56 | N7 | H95 | 179.9° | 180.0° |
| H30 | N4 | C19 | H28 | 131.6° | 120.0° |
| H30 | N4 | C19 | H29 | 12.3° | 120.0° |
| H28 | C19 | C18 | H26 | 157.7° | 65.0° |
| H28 | C19 | C18 | H27 | 37.8° | 174.9° |
| H29 | C19 | C18 | H26 | 83.0° | 55.0° |
| H29 | C19 | C18 | H27 | 157.1° | 65.0° |
| H8 | N1 | C5 | H9 | 41.6° | 119.9° |
| H8 | N1 | C5 | H10 | 160.9° | 120.0° |
| H9 | C5 | C6 | H11 | 133.4° | 180.0° |
| H9 | C5 | C6 | H12 | 107.1° | 60.0° |
| H10 | C5 | C6 | H11 | 14.0° | 60.0° |
| H10 | C5 | C6 | H12 | 133.6° | NaN° |
| H11 | C6 | C7 | H13 | 113.9° | 179.9° |
| H11 | C6 | C7 | H14 | 126.6° | 60.0° |
| H12 | C6 | C7 | H13 | 5.7° | 60.0° |
| H12 | C6 | C7 | H14 | 113.8° | 180.0° |
| H13 | C7 | C8 | H15 | 170.9° | 180.0° |
| H13 | C7 | C8 | H16 | 69.6° | 60.0° |
| H14 | C7 | C8 | H15 | 51.3° | 60.0° |
| H14 | C7 | C8 | H16 | 170.8° | 180.0° |
| H15 | C8 | C9 | H | 44.0° | 65.1° |
| H16 | C8 | C9 | H | 163.5° | 175.0° |
| H | C9 | N2 | H18 | 4.9° | 144.9° |
| H19 | N3 | C12 | H1 | 129.7° | 145.0° |
| H1 | C12 | C13 | H20 | 55.9° | 175.0° |
| H1 | C12 | C13 | H21 | 175.4° | 65.0° |
| H20 | C13 | C14 | H22 | 175.7° | 180.0° |
| H20 | C13 | C14 | H23 | 64.4° | 60.0° |
| H21 | C13 | C14 | H22 | 56.2° | 59.9° |
| H21 | C13 | C14 | H23 | 176.1° | 180.0° |
| H6 | C2 | C1 | H5 | 0.1° | 0.0° |
| H31 | C21 | C22 | H33 | 131.9° | 180.0° |
| H31 | C21 | C22 | H34 | 108.2° | 60.0° |
| H32 | C21 | C22 | H33 | 12.0° | 60.1° |
| H32 | C21 | C22 | H34 | 131.9° | 180.0° |
| H35 | C23 | C24 | H37 | 127.1° | 65.0° |
| H35 | C23 | C24 | H38 | 7.2° | 175.0° |
| H36 | C23 | C24 | H37 | 113.0° | 55.1° |
| H36 | C23 | C24 | H38 | 127.1° | 64.9° |
| H39 | C25 | C26 | H41 | 162.2° | 65.0° |
| H39 | C25 | C26 | H42 | 42.3° | 175.0° |
| H40 | C25 | C26 | H41 | 77.9° | 55.0° |
| H40 | C25 | C26 | H42 | 162.2° | 65.0° |
| H43 | C27 | C28 | H45 | 166.0° | 65.0° |
| H43 | C27 | C28 | H46 | 74.1° | 175.0° |
| H44 | C27 | C28 | H45 | 46.1° | 55.0° |
| H44 | C27 | C28 | H46 | 166.0° | 65.0° |
| H47 | C29 | C30 | H49 | 177.6° | 65.0° |
| H47 | C29 | C30 | H50 | 57.7° | 175.0° |
| H48 | C29 | C30 | H49 | 62.4° | 55.0° |
| H48 | C29 | C30 | H50 | 177.7° | 65.0° |
| H51 | C31 | C32 | H53 | 179.4° | 65.0° |
| H51 | C31 | C32 | H54 | 60.6° | 175.0° |
| H52 | C31 | C32 | H53 | 59.5° | 55.0° |
| H52 | C31 | C32 | H54 | 179.5° | 65.0° |
| H55 | C33 | C34 | H57 | 179.9° | 65.1° |
| H55 | C33 | C34 | H58 | 60.0° | 174.9° |
| H56 | C33 | C34 | H57 | 60.2° | 55.0° |
| H56 | C33 | C34 | H58 | 179.9° | 65.0° |
| H59 | C35 | C36 | H61 | 180.0° | 65.0° |
| H59 | C35 | C36 | H62 | 60.1° | 175.0° |
| H60 | C35 | C36 | H61 | 60.1° | 55.0° |
| H60 | C35 | C36 | H62 | 180.0° | 65.0° |
| H63 | C37 | C38 | H65 | 179.9° | 65.0° |
| H63 | C37 | C38 | H66 | 60.0° | 175.0° |
| H64 | C37 | C38 | H65 | 60.2° | 55.0° |
| H64 | C37 | C38 | H66 | 179.9° | 65.0° |
| H67 | C39 | C40 | H69 | 180.0° | 65.0° |
| H67 | C39 | C40 | H70 | 60.1° | 175.0° |
| H68 | C39 | C40 | H69 | 60.0° | 54.9° |
| H68 | C39 | C40 | H70 | 180.0° | 65.1° |
| H71 | C41 | C42 | H73 | 174.6° | 64.9° |
| H71 | C41 | C42 | H74 | 65.4° | 175.0° |
| H72 | C41 | C42 | H73 | 54.7° | 55.0° |
| H72 | C41 | C42 | H74 | 174.6° | 65.0° |
| H75 | C43 | C44 | H77 | 175.5° | 65.0° |
| H75 | C43 | C44 | H78 | 55.6° | 175.0° |
| H76 | C43 | C44 | H77 | 64.6° | 55.1° |
| H76 | C43 | C44 | H78 | 175.5° | 64.9° |
| H79 | C45 | C46 | H81 | 164.5° | 65.0° |
| H79 | C45 | C46 | H82 | 76.2° | 175.0° |
| H80 | C45 | C46 | H81 | 44.6° | 55.0° |
| H80 | C45 | C46 | H82 | 163.8° | 65.0° |
| H81 | C46 | N5 | H83 | 112.8° | 120.0° |
| H82 | C46 | N5 | H83 | 6.5° | 120.0° |
| H84 | C48 | C49 | H86 | 178.5° | 180.0° |
| H84 | C48 | C49 | H87 | 62.0° | 60.0° |
| H85 | C48 | C49 | H86 | 58.5° | 60.0° |
| H85 | C48 | C49 | H87 | 178.1° | 179.9° |
| H86 | C49 | C50 | H88 | 169.2° | 180.0° |
| H86 | C49 | C50 | H89 | 71.3° | 60.0° |
| H87 | C49 | C50 | H88 | 49.6° | 60.0° |
| H87 | C49 | C50 | H89 | 169.2° | 180.0° |
| H88 | C50 | C51 | H90 | 135.9° | 180.0° |
| H88 | C50 | C51 | H91 | 104.6° | 60.1° |
| H89 | C50 | C51 | H90 | 16.4° | 60.1° |
| H89 | C50 | C51 | H91 | 135.9° | 180.0° |
| H90 | C51 | C52 | H2 | 61.4° | 68.3° |
| H91 | C51 | C52 | H2 | 179.1° | 171.8° |
| H2 | C52 | C55 | H4 | 8.3° | 29.5° |
| H4 | C55 | C54 | H3 | 1.0° | 0.0° |
| H4 | C55 | N7 | H95 | 64.3° | 61.7° |
| H3 | C54 | C53 | H93 | 2.2° | 29.8° |
| H3 | C54 | C53 | H92 | 118.9° | 93.7° |
| H3 | C54 | N6 | H94 | 63.2° | 61.7° |
