PRD_002492
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | O3 | sing | 1.36Å | 1.38Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.23Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | C17 | sing | 1.48Å | 1.47Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | O6 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| N5 | C22 | sing | 1.47Å | 1.46Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.21Å | 1.23Å | |
| C24 | O8 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| O8 | H32 | sing | 0.97Å | 0.95Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| N6 | C26 | sing | 1.48Å | 1.46Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | O9 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| N7 | C31 | sing | 1.47Å | 1.47Å | |
| N7 | H45 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | O10 | doub | 1.21Å | 1.24Å | |
| C33 | C34 | sing | 1.51Å | 1.54Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.34Å | 1.38Å | Aromatic |
| C34 | C36 | sing | 1.47Å | 1.43Å | Aromatic |
| C35 | N8 | sing | 1.37Å | 1.38Å | Aromatic |
| C35 | H49 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
| C36 | C38 | sing | 1.40Å | 1.40Å | Aromatic |
| N8 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| C37 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C38 | C40 | doub | 1.37Å | 1.38Å | Aromatic |
| C38 | H51 | sing | 1.08Å | 1.08Å | |
| C39 | C41 | doub | 1.38Å | 1.37Å | Aromatic |
| C39 | H52 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | H53 | sing | 1.08Å | 1.08Å | |
| C41 | H54 | sing | 1.08Å | 1.08Å | |
| N9 | C42 | sing | 1.48Å | 1.46Å | |
| N9 | H55 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | O11 | doub | 1.21Å | 1.24Å | |
| C44 | C45 | sing | 1.51Å | 1.50Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.34Å | 1.37Å | Aromatic |
| C45 | C47 | sing | 1.47Å | 1.44Å | Aromatic |
| C46 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C46 | H59 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | doub | 1.41Å | 1.41Å | Aromatic |
| C47 | C49 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | C48 | sing | 1.38Å | 1.37Å | Aromatic |
| N10 | H60 | sing | 0.97Å | 1.00Å | |
| C48 | C50 | sing | 1.39Å | 1.40Å | Aromatic |
| C49 | C51 | doub | 1.37Å | 1.38Å | Aromatic |
| C49 | H61 | sing | 1.08Å | 1.08Å | |
| C50 | C52 | doub | 1.38Å | 1.37Å | Aromatic |
| C50 | H62 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | sing | 1.39Å | 1.41Å | Aromatic |
| C51 | H63 | sing | 1.08Å | 1.08Å | |
| C52 | H64 | sing | 1.08Å | 1.08Å | |
| N11 | C53 | sing | 1.48Å | 1.46Å | |
| N11 | H65 | sing | 0.97Å | 1.00Å | |
| C53 | C54 | sing | 1.51Å | 1.53Å | |
| C53 | C55 | sing | 1.53Å | 1.51Å | |
| C53 | H66 | sing | 1.09Å | 1.10Å | |
| C54 | O12 | doub | 1.21Å | 1.23Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| C55 | H69 | sing | 1.09Å | 1.10Å | |
| C59 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C57 | sing | 1.48Å | 1.48Å | |
| O13 | C56 | doub | 1.21Å | 1.24Å | |
| C57 | C56 | sing | 1.51Å | 1.58Å | |
| C57 | C58 | sing | 1.53Å | 1.59Å | |
| C58 | O14 | sing | 1.43Å | 1.41Å | |
| C57 | H70 | sing | 1.09Å | 1.10Å | |
| C58 | H71 | sing | 1.09Å | 1.10Å | |
| C58 | H72 | sing | 1.09Å | 1.10Å | |
| O14 | H73 | sing | 0.97Å | 0.95Å | |
| C59 | H74 | sing | 1.09Å | 1.10Å | |
| C59 | H75 | sing | 1.09Å | 1.10Å | |
| C59 | H76 | sing | 1.09Å | 1.10Å | |
| N13 | C60 | sing | 1.47Å | 1.47Å | |
| N13 | C64 | sing | 1.47Å | 1.47Å | |
| C60 | C61 | sing | 1.50Å | 1.53Å | |
| C60 | C62 | sing | 1.54Å | 1.55Å | |
| C60 | H77 | sing | 1.09Å | 1.10Å | |
| C61 | O15 | doub | 1.21Å | 1.24Å | |
| C62 | C63 | sing | 1.54Å | 1.52Å | |
| C62 | H78 | sing | 1.09Å | 1.10Å | |
| C62 | H79 | sing | 1.09Å | 1.10Å | |
| C63 | C64 | sing | 1.54Å | 1.52Å | |
| C63 | H80 | sing | 1.09Å | 1.10Å | |
| C63 | H81 | sing | 1.09Å | 1.10Å | |
| C64 | H82 | sing | 1.09Å | 1.10Å | |
| C64 | H83 | sing | 1.09Å | 1.10Å | |
| N14 | C65 | sing | 1.47Å | 1.45Å | |
| N14 | H84 | sing | 0.97Å | 1.00Å | |
| C65 | C66 | sing | 1.51Å | 1.53Å | |
| C65 | C67 | sing | 1.53Å | 1.53Å | |
| C65 | H85 | sing | 1.09Å | 1.10Å | |
| C66 | O16 | doub | 1.21Å | 1.24Å | |
| C67 | C68 | sing | 1.51Å | 1.52Å | |
| C67 | H86 | sing | 1.09Å | 1.10Å | |
| C67 | H87 | sing | 1.09Å | 1.10Å | |
| C68 | C69 | doub | 1.34Å | 1.35Å | Aromatic |
| C68 | C70 | sing | 1.46Å | 1.44Å | Aromatic |
| C69 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| C69 | H88 | sing | 1.08Å | 1.08Å | |
| C70 | C71 | doub | 1.41Å | 1.40Å | Aromatic |
| C70 | C72 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | C71 | sing | 1.38Å | 1.37Å | Aromatic |
| N15 | H89 | sing | 0.97Å | 1.00Å | |
| C71 | C73 | sing | 1.39Å | 1.39Å | Aromatic |
| C72 | C74 | doub | 1.37Å | 1.37Å | Aromatic |
| C72 | H90 | sing | 1.08Å | 1.08Å | |
| C73 | C75 | doub | 1.38Å | 1.36Å | Aromatic |
| C73 | H91 | sing | 1.08Å | 1.08Å | |
| C74 | C75 | sing | 1.39Å | 1.42Å | Aromatic |
| C74 | H92 | sing | 1.08Å | 1.08Å | |
| C75 | H93 | sing | 1.08Å | 1.08Å | |
| N16 | C76 | sing | 1.48Å | 1.46Å | |
| N16 | H94 | sing | 0.97Å | 1.00Å | |
| C76 | C77 | sing | 1.51Å | 1.52Å | |
| C76 | C78 | sing | 1.53Å | 1.54Å | |
| C76 | H95 | sing | 1.09Å | 1.10Å | |
| C77 | O17 | doub | 1.21Å | 1.23Å | |
| C78 | C79 | sing | 1.53Å | 1.52Å | |
| C78 | H96 | sing | 1.09Å | 1.10Å | |
| C78 | H97 | sing | 1.09Å | 1.10Å | |
| C79 | C80 | sing | 1.51Å | 1.52Å | |
| C79 | H98 | sing | 1.09Å | 1.10Å | |
| C79 | H99 | sing | 1.09Å | 1.10Å | |
| C80 | O18 | doub | 1.21Å | 1.26Å | |
| C80 | O19 | sing | 1.34Å | 1.25Å | |
| O19 | H100 | sing | 0.97Å | 0.95Å | |
| N17 | C81 | sing | 1.48Å | 1.46Å | |
| N17 | H101 | sing | 0.97Å | 1.00Å | |
| C81 | C82 | sing | 1.51Å | 1.53Å | |
| C81 | C83 | sing | 1.53Å | 1.54Å | |
| C81 | H102 | sing | 1.09Å | 1.10Å | |
| C82 | O20 | doub | 1.21Å | 1.23Å | |
| C83 | C84 | sing | 1.51Å | 1.54Å | |
| C83 | H103 | sing | 1.09Å | 1.10Å | |
| C83 | H104 | sing | 1.09Å | 1.10Å | |
| C84 | O21 | doub | 1.21Å | 1.24Å | |
| C84 | O22 | sing | 1.34Å | 1.25Å | |
| O22 | H105 | sing | 0.97Å | 0.95Å | |
| N18 | C85 | sing | 1.48Å | 1.48Å | |
| N18 | H106 | sing | 0.97Å | 1.00Å | |
| C85 | C86 | sing | 1.51Å | 1.53Å | |
| C85 | C87 | sing | 1.53Å | 1.53Å | |
| C85 | H107 | sing | 1.09Å | 1.10Å | |
| C86 | O23 | doub | 1.21Å | 1.24Å | |
| C86 | O24 | sing | 1.34Å | 33.19Å | |
| C87 | S1 | sing | 1.81Å | 1.81Å | |
| C87 | H108 | sing | 1.09Å | 1.10Å | |
| C87 | H109 | sing | 1.09Å | 1.10Å | |
| O24 | H110 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.34Å | 1.35Å | |
| C2 | S1 | sing | 1.81Å | 1.82Å | |
| C4 | N2 | sing | 1.36Å | 1.33Å | |
| C13 | N4 | sing | 1.36Å | 1.34Å | |
| C18 | N5 | sing | 1.36Å | 1.34Å | |
| C23 | N6 | sing | 1.36Å | 1.34Å | |
| C27 | N7 | sing | 1.36Å | 1.35Å | |
| C32 | N9 | sing | 1.36Å | 1.33Å | |
| C43 | N11 | sing | 1.36Å | 1.33Å | |
| C54 | N12 | sing | 1.37Å | 1.33Å | |
| C56 | N13 | sing | 1.35Å | 1.35Å | |
| C61 | N14 | sing | 1.35Å | 1.33Å | |
| C66 | N16 | sing | 1.37Å | 1.32Å | |
| C77 | N17 | sing | 1.35Å | 1.33Å | |
| C82 | N18 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.5° | 119.0° |
| O1 | C1 | N1 | 121.7° | 119.1° |
| C1 | C2 | H1 | 109.1° | 109.4° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C2 | C1 | N1 | 118.8° | 121.9° |
| C1 | C2 | S1 | 111.0° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | S1 | 109.1° | 109.5° |
| H2 | C2 | S1 | 109.1° | 109.5° |
| C3 | N1 | H3 | 119.5° | 119.0° |
| N1 | C3 | C4 | 116.2° | 109.9° |
| N1 | C3 | C5 | 111.9° | 109.4° |
| N1 | C3 | H4 | 107.2° | 109.4° |
| C3 | N1 | C1 | 121.0° | 121.9° |
| H3 | N1 | C1 | 119.6° | 119.0° |
| C4 | C3 | C5 | 108.3° | 109.4° |
| C4 | C3 | H4 | 106.4° | 109.4° |
| C3 | C4 | O2 | 121.8° | 119.8° |
| C3 | C4 | N2 | 115.3° | 120.3° |
| C5 | C3 | H4 | 106.3° | 109.3° |
| C3 | C5 | C6 | 112.0° | 109.5° |
| C3 | C5 | H5 | 108.9° | 109.5° |
| C3 | C5 | H6 | 108.8° | 109.5° |
| O2 | C4 | N2 | 122.9° | 119.9° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H6 | 108.8° | 109.5° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | C8 | 120.9° | 119.9° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| C7 | C6 | C8 | 117.8° | 120.1° |
| C6 | C7 | C9 | 120.9° | 120.1° |
| C6 | C7 | H7 | 119.5° | 119.9° |
| C6 | C8 | C10 | 121.3° | 120.0° |
| C6 | C8 | H8 | 119.3° | 120.0° |
| C9 | C7 | H7 | 119.5° | 120.0° |
| C7 | C9 | C11 | 119.8° | 119.9° |
| C7 | C9 | H9 | 120.1° | 120.0° |
| C10 | C8 | H8 | 119.3° | 120.0° |
| C8 | C10 | C11 | 119.6° | 120.0° |
| C8 | C10 | H10 | 120.2° | 120.0° |
| C11 | C9 | H9 | 120.1° | 120.1° |
| C9 | C11 | C10 | 120.5° | 119.9° |
| C9 | C11 | O3 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | O3 | 120.3° | 120.1° |
| C11 | O3 | H11 | 109.5° | 114.0° |
| C12 | N2 | H12 | 118.7° | 121.7° |
| N2 | C12 | C13 | 115.8° | 109.8° |
| N2 | C12 | C14 | 109.2° | 109.4° |
| N2 | C12 | H13 | 108.4° | 109.4° |
| C12 | N2 | C4 | 122.6° | 116.4° |
| H12 | N2 | C4 | 118.7° | 121.8° |
| C13 | C12 | C14 | 108.1° | 109.4° |
| C13 | C12 | H13 | 107.6° | 109.4° |
| C12 | C13 | O4 | 119.3° | 120.5° |
| C12 | C13 | N4 | 117.9° | 119.1° |
| C14 | C12 | H13 | 107.5° | 109.3° |
| C12 | C14 | C15 | 114.6° | 109.5° |
| C12 | C14 | H14 | 108.2° | 109.5° |
| C12 | C14 | H15 | 108.2° | 109.5° |
| O4 | C13 | N4 | 122.8° | 120.5° |
| C15 | C14 | H14 | 108.1° | 109.5° |
| C15 | C14 | H15 | 108.2° | 109.5° |
| C14 | C15 | C16 | 112.5° | 109.5° |
| C14 | C15 | H16 | 108.7° | 109.5° |
| C14 | C15 | H17 | 108.7° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| C16 | C15 | H16 | 108.7° | 109.4° |
| C16 | C15 | H17 | 108.7° | 109.4° |
| C15 | C16 | O5 | 120.8° | 120.0° |
| C15 | C16 | N3 | 116.4° | 120.0° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| O5 | C16 | N3 | 122.7° | 120.0° |
| C16 | N3 | H18 | 120.0° | 120.0° |
| C16 | N3 | H19 | 120.0° | 120.0° |
| H18 | N3 | H19 | 120.0° | 120.0° |
| C17 | N4 | H20 | 119.9° | 121.9° |
| N4 | C17 | C18 | 111.1° | 108.5° |
| N4 | C17 | C19 | 111.8° | 109.6° |
| N4 | C17 | H21 | 108.2° | 109.6° |
| C17 | N4 | C13 | 120.2° | 116.2° |
| H20 | N4 | C13 | 119.9° | 121.9° |
| C18 | C17 | C19 | 110.7° | 109.6° |
| C18 | C17 | H21 | 107.6° | 109.6° |
| C17 | C18 | O6 | 120.3° | 120.5° |
| C17 | C18 | N5 | 117.8° | 118.9° |
| C19 | C17 | H21 | 107.2° | 109.8° |
| C17 | C19 | C20 | 110.1° | 109.5° |
| C17 | C19 | C21 | 112.5° | 109.5° |
| C17 | C19 | H22 | 107.7° | 109.5° |
| O6 | C18 | N5 | 121.9° | 120.6° |
| C20 | C19 | C21 | 110.5° | 109.5° |
| C20 | C19 | H22 | 108.2° | 109.5° |
| C19 | C20 | H23 | 109.5° | 109.5° |
| C19 | C20 | H24 | 109.5° | 109.5° |
| C19 | C20 | H25 | 109.4° | 109.5° |
| C21 | C19 | H22 | 107.7° | 109.4° |
| C19 | C21 | H26 | 109.5° | 109.5° |
| C19 | C21 | H27 | 109.5° | 109.5° |
| C19 | C21 | H28 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H23 | C20 | H25 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.4° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H26 | C21 | H28 | 109.5° | 109.4° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| C22 | N5 | H29 | 119.3° | 121.5° |
| N5 | C22 | C23 | 109.9° | 108.5° |
| N5 | C22 | C24 | 110.3° | 109.6° |
| N5 | C22 | H30 | 108.5° | 109.6° |
| C22 | N5 | C18 | 121.5° | 117.0° |
| H29 | N5 | C18 | 119.2° | 121.5° |
| C23 | C22 | C24 | 112.8° | 109.7° |
| C23 | C22 | H30 | 107.7° | 109.6° |
| C22 | C23 | O7 | 119.9° | 120.4° |
| C22 | C23 | N6 | 118.0° | 119.2° |
| C24 | C22 | H30 | 107.5° | 109.8° |
| C22 | C24 | O8 | 109.4° | 109.5° |
| C22 | C24 | C25 | 112.6° | 109.5° |
| C22 | C24 | H31 | 107.8° | 109.5° |
| O7 | C23 | N6 | 122.0° | 120.4° |
| O8 | C24 | C25 | 109.8° | 109.4° |
| O8 | C24 | H31 | 109.3° | 109.5° |
| C24 | O8 | H32 | 109.5° | 114.0° |
| C25 | C24 | H31 | 107.9° | 109.5° |
| C24 | C25 | H33 | 109.5° | 109.5° |
| C24 | C25 | H34 | 109.5° | 109.5° |
| C24 | C25 | H35 | 109.4° | 109.5° |
| H33 | C25 | H34 | 109.4° | 109.5° |
| H33 | C25 | H35 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.5° |
| C26 | N6 | H36 | 118.5° | 122.2° |
| N6 | C26 | C27 | 109.3° | 108.4° |
| N6 | C26 | C28 | 111.4° | 109.6° |
| N6 | C26 | H37 | 108.9° | 109.6° |
| C26 | N6 | C23 | 123.0° | 115.6° |
| H36 | N6 | C23 | 118.5° | 122.2° |
| C27 | C26 | C28 | 111.1° | 109.7° |
| C27 | C26 | H37 | 108.1° | 109.7° |
| C26 | C27 | O9 | 121.3° | 120.5° |
| C26 | C27 | N7 | 115.7° | 119.0° |
| C28 | C26 | H37 | 108.0° | 109.8° |
| C26 | C28 | C29 | 108.7° | 109.5° |
| C26 | C28 | C30 | 110.4° | 109.5° |
| C26 | C28 | H38 | 108.8° | 109.5° |
| O9 | C27 | N7 | 123.0° | 120.5° |
| C29 | C28 | C30 | 110.5° | 109.4° |
| C29 | C28 | H38 | 109.2° | 109.4° |
| C28 | C29 | H39 | 109.5° | 109.4° |
| C28 | C29 | H40 | 109.5° | 109.5° |
| C28 | C29 | H41 | 109.5° | 109.4° |
| C30 | C28 | H38 | 109.1° | 109.5° |
| C28 | C30 | H42 | 109.5° | 109.4° |
| C28 | C30 | H43 | 109.5° | 109.5° |
| C28 | C30 | H44 | 109.5° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H39 | C29 | H41 | 109.4° | 109.4° |
| H40 | C29 | H41 | 109.4° | 109.5° |
| H42 | C30 | H43 | 109.5° | 109.4° |
| H42 | C30 | H44 | 109.4° | 109.5° |
| H43 | C30 | H44 | 109.5° | 109.5° |
| C31 | N7 | H45 | 119.8° | 121.9° |
| N7 | C31 | C32 | 112.5° | 108.5° |
| N7 | C31 | C33 | 110.9° | 109.6° |
| N7 | C31 | H46 | 108.1° | 109.7° |
| C31 | N7 | C27 | 120.4° | 116.4° |
| H45 | N7 | C27 | 119.8° | 121.8° |
| C32 | C31 | C33 | 110.7° | 109.6° |
| C32 | C31 | H46 | 107.4° | 109.6° |
| C31 | C32 | O10 | 119.9° | 120.5° |
| C31 | C32 | N9 | 118.2° | 119.0° |
| C33 | C31 | H46 | 107.1° | 109.8° |
| C31 | C33 | C34 | 117.8° | 109.4° |
| C31 | C33 | H47 | 107.3° | 109.4° |
| C31 | C33 | H48 | 107.4° | 109.4° |
| O10 | C32 | N9 | 121.9° | 120.5° |
| C34 | C33 | H47 | 107.3° | 109.5° |
| C34 | C33 | H48 | 107.3° | 109.5° |
| C33 | C34 | C35 | 127.0° | 126.5° |
| C33 | C34 | C36 | 127.0° | 126.5° |
| H47 | C33 | H48 | 109.5° | 109.6° |
| C35 | C34 | C36 | 106.0° | 107.0° |
| C34 | C35 | N8 | 110.0° | 110.0° |
| C34 | C35 | H49 | 125.0° | 125.0° |
| C34 | C36 | C37 | 107.5° | 106.0° |
| C34 | C36 | C38 | 133.8° | 134.0° |
| N8 | C35 | H49 | 125.0° | 125.0° |
| C35 | N8 | C37 | 109.0° | 109.8° |
| C35 | N8 | H50 | 125.5° | 125.1° |
| C37 | C36 | C38 | 118.7° | 120.0° |
| C36 | C37 | N8 | 107.5° | 107.2° |
| C36 | C37 | C39 | 122.4° | 119.3° |
| C36 | C38 | C40 | 118.8° | 119.8° |
| C36 | C38 | H51 | 120.6° | 120.1° |
| C37 | N8 | H50 | 125.5° | 125.0° |
| N8 | C37 | C39 | 130.1° | 133.5° |
| C37 | C39 | C41 | 117.4° | 119.8° |
| C37 | C39 | H52 | 121.3° | 120.1° |
| C40 | C38 | H51 | 120.6° | 120.1° |
| C38 | C40 | C41 | 121.3° | 120.6° |
| C38 | C40 | H53 | 119.3° | 119.8° |
| C41 | C39 | H52 | 121.3° | 120.1° |
| C39 | C41 | C40 | 121.4° | 120.6° |
| C39 | C41 | H54 | 119.3° | 119.7° |
| C41 | C40 | H53 | 119.3° | 119.7° |
| C40 | C41 | H54 | 119.3° | 119.7° |
| C42 | N9 | H55 | 119.2° | 122.0° |
| N9 | C42 | C43 | 112.9° | 108.0° |
| N9 | C42 | C44 | 110.1° | 109.8° |
| N9 | C42 | H56 | 108.3° | 109.7° |
| C42 | N9 | C32 | 121.6° | 116.0° |
| H55 | N9 | C32 | 119.2° | 122.0° |
| C43 | C42 | C44 | 110.6° | 109.7° |
| C43 | C42 | H56 | 107.4° | 109.7° |
| C42 | C43 | O11 | 119.2° | 119.8° |
| C42 | C43 | N11 | 118.4° | 120.4° |
| C44 | C42 | H56 | 107.3° | 109.8° |
| C42 | C44 | C45 | 114.0° | 109.5° |
| C42 | C44 | H57 | 108.3° | 109.4° |
| C42 | C44 | H58 | 108.3° | 109.5° |
| O11 | C43 | N11 | 122.3° | 119.8° |
| C45 | C44 | H57 | 108.3° | 109.4° |
| C45 | C44 | H58 | 108.3° | 109.5° |
| C44 | C45 | C46 | 127.0° | 126.4° |
| C44 | C45 | C47 | 126.9° | 126.5° |
| H57 | C44 | H58 | 109.5° | 109.5° |
| C46 | C45 | C47 | 106.1° | 107.0° |
| C45 | C46 | N10 | 110.2° | 109.9° |
| C45 | C46 | H59 | 124.9° | 125.1° |
| C45 | C47 | C48 | 107.2° | 106.0° |
| C45 | C47 | C49 | 133.9° | 134.0° |
| N10 | C46 | H59 | 124.9° | 125.0° |
| C46 | N10 | C48 | 109.0° | 109.9° |
| C46 | N10 | H60 | 125.5° | 125.1° |
| C48 | C47 | C49 | 118.9° | 120.0° |
| C47 | C48 | N10 | 107.4° | 107.2° |
| C47 | C48 | C50 | 122.5° | 119.3° |
| C47 | C49 | C51 | 118.6° | 119.7° |
| C47 | C49 | H61 | 120.7° | 120.2° |
| C48 | N10 | H60 | 125.5° | 125.1° |
| N10 | C48 | C50 | 130.1° | 133.5° |
| C48 | C50 | C52 | 117.3° | 119.8° |
| C48 | C50 | H62 | 121.4° | 120.1° |
| C51 | C49 | H61 | 120.7° | 120.1° |
| C49 | C51 | C52 | 121.2° | 120.5° |
| C49 | C51 | H63 | 119.4° | 119.7° |
| C52 | C50 | H62 | 121.3° | 120.1° |
| C50 | C52 | C51 | 121.5° | 120.7° |
| C50 | C52 | H64 | 119.3° | 119.6° |
| C52 | C51 | H63 | 119.4° | 119.8° |
| C51 | C52 | H64 | 119.3° | 119.7° |
| C53 | N11 | H65 | 119.2° | 121.9° |
| N11 | C53 | C54 | 112.3° | 109.4° |
| N11 | C53 | C55 | 109.8° | 109.5° |
| N11 | C53 | H66 | 108.5° | 109.4° |
| C53 | N11 | C43 | 121.7° | 116.1° |
| H65 | N11 | C43 | 119.1° | 121.9° |
| C54 | C53 | C55 | 110.5° | 109.5° |
| C54 | C53 | H66 | 107.7° | 109.5° |
| C53 | C54 | O12 | 121.3° | 120.8° |
| C53 | C54 | N12 | 115.3° | 118.4° |
| C55 | C53 | H66 | 107.9° | 109.5° |
| C53 | C55 | H67 | 109.5° | 109.5° |
| C53 | C55 | H68 | 109.5° | 109.5° |
| C53 | C55 | H69 | 109.5° | 109.4° |
| O12 | C54 | N12 | 123.4° | 120.7° |
| H67 | C55 | H68 | 109.5° | 109.5° |
| H67 | C55 | H69 | 109.5° | 109.5° |
| H68 | C55 | H69 | 109.4° | 109.4° |
| C59 | N12 | C57 | 110.6° | 121.8° |
| N12 | C59 | H74 | 109.5° | 109.5° |
| N12 | C59 | H75 | 109.5° | 109.5° |
| N12 | C59 | H76 | 109.4° | 109.5° |
| C59 | N12 | C54 | 124.7° | 121.8° |
| N12 | C57 | C56 | 114.8° | 109.0° |
| N12 | C57 | C58 | 110.8° | 109.6° |
| N12 | C57 | H70 | 108.5° | 109.6° |
| C57 | N12 | C54 | 124.6° | 116.4° |
| O13 | C56 | C57 | 119.0° | 119.6° |
| O13 | C56 | N13 | 123.2° | 119.7° |
| C56 | C57 | C58 | 107.8° | 109.5° |
| C56 | C57 | H70 | 107.4° | 109.5° |
| C57 | C56 | N13 | 117.7° | 120.7° |
| C57 | C58 | O14 | 106.6° | 109.4° |
| C58 | C57 | H70 | 107.3° | 109.6° |
| C57 | C58 | H71 | 110.2° | 109.5° |
| C57 | C58 | H72 | 110.2° | 109.5° |
| O14 | C58 | H71 | 110.2° | 109.5° |
| O14 | C58 | H72 | 110.2° | 109.5° |
| C58 | O14 | H73 | 109.5° | 113.9° |
| H71 | C58 | H72 | 109.5° | 109.5° |
| H74 | C59 | H75 | 109.5° | 109.4° |
| H74 | C59 | H76 | 109.5° | 109.5° |
| H75 | C59 | H76 | 109.5° | 109.5° |
| C60 | N13 | C64 | 112.4° | 108.5° |
| N13 | C60 | C61 | 114.3° | 110.9° |
| N13 | C60 | C62 | 102.9° | 106.9° |
| N13 | C60 | H77 | 109.9° | 108.9° |
| C60 | N13 | C56 | 121.8° | 125.7° |
| N13 | C64 | C63 | 103.2° | 108.1° |
| N13 | C64 | H82 | 111.0° | 109.8° |
| N13 | C64 | H83 | 111.0° | 109.7° |
| C64 | N13 | C56 | 125.5° | 125.7° |
| C61 | C60 | C62 | 111.5° | 111.0° |
| C61 | C60 | H77 | 109.1° | 109.9° |
| C60 | C61 | O15 | 120.9° | 118.4° |
| C60 | C61 | N14 | 116.7° | 123.1° |
| C62 | C60 | H77 | 108.8° | 109.1° |
| C60 | C62 | C63 | 104.6° | 104.3° |
| C60 | C62 | H78 | 110.7° | 110.5° |
| C60 | C62 | H79 | 110.7° | 110.5° |
| O15 | C61 | N14 | 122.4° | 118.5° |
| C63 | C62 | H78 | 110.7° | 110.5° |
| C63 | C62 | H79 | 110.6° | 110.5° |
| C62 | C63 | C64 | 103.4° | 105.9° |
| C62 | C63 | H80 | 111.0° | 110.2° |
| C62 | C63 | H81 | 111.0° | 110.2° |
| H78 | C62 | H79 | 109.5° | 110.4° |
| C64 | C63 | H80 | 111.0° | 110.1° |
| C64 | C63 | H81 | 111.0° | 110.1° |
| C63 | C64 | H82 | 111.0° | 109.8° |
| C63 | C64 | H83 | 111.0° | 109.7° |
| H80 | C63 | H81 | 109.4° | 110.2° |
| H82 | C64 | H83 | 109.5° | 109.7° |
| C65 | N14 | H84 | 118.6° | 122.2° |
| N14 | C65 | C66 | 114.4° | 111.6° |
| N14 | C65 | C67 | 109.0° | 109.1° |
| N14 | C65 | H85 | 108.9° | 109.0° |
| C65 | N14 | C61 | 122.7° | 115.6° |
| H84 | N14 | C61 | 118.6° | 122.2° |
| C66 | C65 | C67 | 108.5° | 109.1° |
| C66 | C65 | H85 | 107.9° | 109.0° |
| C65 | C66 | O16 | 119.0° | 122.2° |
| C65 | C66 | N16 | 119.5° | 115.6° |
| C67 | C65 | H85 | 107.9° | 109.0° |
| C65 | C67 | C68 | 113.7° | 109.5° |
| C65 | C67 | H86 | 108.4° | 109.5° |
| C65 | C67 | H87 | 108.4° | 109.5° |
| O16 | C66 | N16 | 121.5° | 122.2° |
| C68 | C67 | H86 | 108.4° | 109.4° |
| C68 | C67 | H87 | 108.4° | 109.5° |
| C67 | C68 | C69 | 126.7° | 126.5° |
| C67 | C68 | C70 | 127.0° | 126.6° |
| H86 | C67 | H87 | 109.5° | 109.4° |
| C69 | C68 | C70 | 106.3° | 106.9° |
| C68 | C69 | N15 | 110.2° | 110.0° |
| C68 | C69 | H88 | 124.9° | 125.0° |
| C68 | C70 | C71 | 107.1° | 106.1° |
| C68 | C70 | C72 | 134.0° | 134.0° |
| N15 | C69 | H88 | 124.9° | 125.0° |
| C69 | N15 | C71 | 109.3° | 109.9° |
| C69 | N15 | H89 | 125.4° | 125.1° |
| C71 | C70 | C72 | 119.0° | 119.9° |
| C70 | C71 | N15 | 107.2° | 107.1° |
| C70 | C71 | C73 | 122.6° | 119.4° |
| C70 | C72 | C74 | 118.9° | 119.8° |
| C70 | C72 | H90 | 120.5° | 120.1° |
| C71 | N15 | H89 | 125.3° | 125.0° |
| N15 | C71 | C73 | 130.2° | 133.5° |
| C71 | C73 | C75 | 117.4° | 119.8° |
| C71 | C73 | H91 | 121.3° | 120.1° |
| C74 | C72 | H90 | 120.6° | 120.1° |
| C72 | C74 | C75 | 121.0° | 120.5° |
| C72 | C74 | H92 | 119.5° | 119.8° |
| C75 | C73 | H91 | 121.3° | 120.1° |
| C73 | C75 | C74 | 121.1° | 120.7° |
| C73 | C75 | H93 | 119.5° | 119.7° |
| C75 | C74 | H92 | 119.5° | 119.8° |
| C74 | C75 | H93 | 119.4° | 119.6° |
| C76 | N16 | H94 | 119.4° | 120.9° |
| N16 | C76 | C77 | 110.6° | 107.9° |
| N16 | C76 | C78 | 111.2° | 109.8° |
| N16 | C76 | H95 | 109.6° | 109.8° |
| C76 | N16 | C66 | 121.2° | 118.1° |
| H94 | N16 | C66 | 119.4° | 121.0° |
| C77 | C76 | C78 | 108.2° | 109.8° |
| C77 | C76 | H95 | 108.8° | 109.8° |
| C76 | C77 | O17 | 121.0° | 119.6° |
| C76 | C77 | N17 | 115.7° | 120.8° |
| C78 | C76 | H95 | 108.4° | 109.8° |
| C76 | C78 | C79 | 115.5° | 109.5° |
| C76 | C78 | H96 | 108.0° | 109.5° |
| C76 | C78 | H97 | 108.0° | 109.5° |
| O17 | C77 | N17 | 123.3° | 119.6° |
| C79 | C78 | H96 | 107.9° | 109.5° |
| C79 | C78 | H97 | 107.9° | 109.5° |
| C78 | C79 | C80 | 113.2° | 109.5° |
| C78 | C79 | H98 | 108.5° | 109.4° |
| C78 | C79 | H99 | 108.5° | 109.5° |
| H96 | C78 | H97 | 109.5° | 109.4° |
| C80 | C79 | H98 | 108.5° | 109.5° |
| C80 | C79 | H99 | 108.6° | 109.5° |
| C79 | C80 | O18 | 118.9° | 120.0° |
| C79 | C80 | O19 | 117.4° | 120.0° |
| H98 | C79 | H99 | 109.5° | 109.5° |
| O18 | C80 | O19 | 123.7° | 120.0° |
| C80 | O19 | H100 | 109.5° | 117.0° |
| C81 | N17 | H101 | 119.0° | 122.4° |
| N17 | C81 | C82 | 109.8° | 108.5° |
| N17 | C81 | C83 | 109.6° | 109.7° |
| N17 | C81 | H102 | 109.1° | 109.6° |
| C81 | N17 | C77 | 121.9° | 115.2° |
| H101 | N17 | C77 | 119.0° | 122.4° |
| C82 | C81 | C83 | 111.9° | 109.6° |
| C82 | C81 | H102 | 108.2° | 109.6° |
| C81 | C82 | O20 | 121.4° | 120.5° |
| C81 | C82 | N18 | 115.6° | 119.0° |
| C83 | C81 | H102 | 108.1° | 109.8° |
| C81 | C83 | C84 | 113.5° | 109.5° |
| C81 | C83 | H103 | 108.4° | 109.4° |
| C81 | C83 | H104 | 108.5° | 109.5° |
| O20 | C82 | N18 | 123.0° | 120.5° |
| C84 | C83 | H103 | 108.5° | 109.5° |
| C84 | C83 | H104 | 108.4° | 109.5° |
| C83 | C84 | O21 | 118.5° | 120.0° |
| C83 | C84 | O22 | 119.0° | 120.0° |
| H103 | C83 | H104 | 109.5° | 109.5° |
| O21 | C84 | O22 | 122.4° | 120.0° |
| C84 | O22 | H105 | 109.5° | 117.0° |
| C85 | N18 | H106 | 119.5° | 121.0° |
| N18 | C85 | C86 | 111.7° | 109.6° |
| N18 | C85 | C87 | 110.4° | 109.2° |
| N18 | C85 | H107 | 108.7° | 109.5° |
| C85 | N18 | C82 | 121.0° | 117.2° |
| H106 | N18 | C82 | 119.5° | 121.8° |
| C86 | C85 | C87 | 109.7° | 109.7° |
| C86 | C85 | H107 | 108.1° | 109.6° |
| C85 | C86 | O23 | 120.0° | 120.0° |
| C85 | C86 | O24 | 108.7° | 120.0° |
| C87 | C85 | H107 | 108.1° | 109.3° |
| C85 | C87 | S1 | 114.2° | 109.5° |
| C85 | C87 | H108 | 108.3° | 109.5° |
| C85 | C87 | H109 | 108.3° | 109.5° |
| O23 | C86 | O24 | 33.8° | 120.0° |
| C86 | O24 | H110 | 90.0° | 116.9° |
| S1 | C87 | H108 | 108.3° | 109.4° |
| S1 | C87 | H109 | 108.3° | 109.5° |
| C87 | S1 | C2 | 106.2° | 103.3° |
| H108 | C87 | H109 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.0° | 179.7° |
| O1 | C1 | C2 | H1 | 132.6° | 129.6° |
| O1 | C1 | C2 | H2 | 13.0° | 110.4° |
| O1 | C1 | N1 | C3 | 2.5° | 179.8° |
| O1 | C1 | N1 | H3 | 177.5° | 0.1° |
| O1 | C1 | C2 | S1 | 107.2° | 9.6° |
| C1 | C2 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | H1 | S1 | 121.4° | 119.9° |
| C1 | C2 | H2 | S1 | 121.4° | 120.0° |
| C2 | C1 | N1 | C3 | 178.5° | 0.5° |
| C2 | C1 | N1 | H3 | 1.5° | 179.6° |
| C1 | C2 | S1 | C87 | 69.9° | 163.3° |
| H1 | C2 | H2 | S1 | 119.3° | 120.1° |
| H1 | C2 | S1 | C87 | 169.8° | 76.8° |
| H1 | C2 | C1 | N1 | 46.5° | 50.1° |
| H2 | C2 | S1 | C87 | 50.3° | 43.3° |
| H2 | C2 | C1 | N1 | 166.0° | 70.0° |
| C3 | N1 | H3 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 126.9° | 120.1° |
| N1 | C3 | C4 | H4 | 119.2° | 120.1° |
| N1 | C3 | C5 | H4 | 116.7° | 119.8° |
| N1 | C3 | C4 | O2 | 55.7° | 15.6° |
| N1 | C3 | C5 | C6 | 178.7° | 170.8° |
| N1 | C3 | C5 | H5 | 60.9° | 50.8° |
| N1 | C3 | C5 | H6 | 58.3° | 69.2° |
| N1 | C3 | C4 | N2 | 125.4° | 164.3° |
| H3 | N1 | C3 | C4 | 132.9° | 30.8° |
| H3 | N1 | C3 | C5 | 7.8° | 150.9° |
| H3 | N1 | C3 | H4 | 108.3° | 89.3° |
| C4 | C3 | C5 | H4 | 114.0° | 119.8° |
| C3 | C4 | O2 | N2 | 178.8° | 180.0° |
| C4 | C3 | C5 | C6 | 52.0° | 50.4° |
| C4 | C3 | C5 | H5 | 68.4° | 69.6° |
| C4 | C3 | C5 | H6 | 172.4° | 170.4° |
| C3 | C4 | N2 | C12 | 175.3° | 179.1° |
| C3 | C4 | N2 | H12 | 4.7° | 0.9° |
| C4 | C3 | N1 | C1 | 47.1° | 149.2° |
| C5 | C3 | C4 | O2 | 71.1° | 104.5° |
| C3 | C5 | C6 | H5 | 120.4° | 120.0° |
| C3 | C5 | C6 | H6 | 120.4° | 120.0° |
| C3 | C5 | H5 | H6 | 118.9° | 120.0° |
| C3 | C5 | C6 | C7 | 108.6° | 107.3° |
| C3 | C5 | C6 | C8 | 69.1° | 73.0° |
| C5 | C3 | N1 | C1 | 172.1° | 29.1° |
| C5 | C3 | C4 | N2 | 107.7° | 75.5° |
| H4 | C3 | C4 | O2 | 174.9° | 135.8° |
| H4 | C3 | C5 | C6 | 62.0° | 69.4° |
| H4 | C3 | C5 | H5 | 177.6° | 170.6° |
| H4 | C3 | C5 | H6 | 58.4° | 50.6° |
| H4 | C3 | N1 | C1 | 71.7° | 90.7° |
| H4 | C3 | C4 | N2 | 6.2° | 44.2° |
| O2 | C4 | N2 | C12 | 3.6° | 0.9° |
| O2 | C4 | N2 | H12 | 176.4° | 179.1° |
| C6 | C5 | H5 | H6 | 118.8° | 120.0° |
| C5 | C6 | C7 | C8 | 177.8° | 179.7° |
| C5 | C6 | C7 | C9 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 0.4° | 0.1° |
| C5 | C6 | C8 | C10 | 178.3° | 180.0° |
| C5 | C6 | C8 | H8 | 1.7° | 0.0° |
| H5 | C5 | C6 | C7 | 11.8° | 12.7° |
| H5 | C5 | C6 | C8 | 170.4° | 167.0° |
| H6 | C5 | C6 | C7 | 131.0° | 132.6° |
| H6 | C5 | C6 | C8 | 51.2° | 47.0° |
| C6 | C7 | C9 | H7 | 180.0° | 179.9° |
| C7 | C6 | C8 | C10 | 0.5° | 0.3° |
| C7 | C6 | C8 | H8 | 179.5° | 179.7° |
| C6 | C7 | C9 | C11 | 1.9° | 0.0° |
| C6 | C7 | C9 | H9 | 178.1° | 179.9° |
| C8 | C6 | C7 | C9 | 1.7° | 0.3° |
| C8 | C6 | C7 | H7 | 178.2° | 179.8° |
| C6 | C8 | C10 | H8 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.7° | 0.0° |
| C6 | C8 | C10 | H10 | 179.3° | 180.0° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.7° | 0.3° |
| C7 | C9 | C11 | O3 | 179.4° | 180.0° |
| H7 | C7 | C9 | C11 | 178.1° | 179.9° |
| H7 | C7 | C9 | H9 | 1.9° | 0.0° |
| C8 | C10 | C11 | C9 | 0.6° | 0.3° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | O3 | 179.3° | 180.0° |
| H8 | C8 | C10 | C11 | 179.3° | 179.9° |
| H8 | C8 | C10 | H10 | 0.6° | 0.1° |
| C9 | C11 | C10 | O3 | 179.9° | 179.7° |
| C9 | C11 | C10 | H10 | 179.4° | 179.7° |
| C9 | C11 | O3 | H11 | 180.0° | 90.0° |
| H9 | C9 | C11 | C10 | 179.3° | 179.7° |
| H9 | C9 | C11 | O3 | 0.6° | 0.0° |
| C10 | C11 | O3 | H11 | 0.1° | 89.7° |
| H10 | C10 | C11 | O3 | 0.7° | 0.0° |
| C12 | N2 | H12 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 122.8° | 120.1° |
| N2 | C12 | C13 | H13 | 121.4° | 120.1° |
| N2 | C12 | C14 | H13 | 117.4° | 119.8° |
| N2 | C12 | C13 | O4 | 140.7° | 26.3° |
| N2 | C12 | C14 | C15 | 57.3° | 52.6° |
| N2 | C12 | C14 | H14 | 63.4° | 172.7° |
| N2 | C12 | C14 | H15 | 178.1° | 67.3° |
| N2 | C12 | C13 | N4 | 40.1° | 153.7° |
| H12 | N2 | C12 | C13 | 124.5° | 22.1° |
| H12 | N2 | C12 | C14 | 2.2° | 142.3° |
| H12 | N2 | C12 | H13 | 114.6° | 98.0° |
| C13 | C12 | C14 | H13 | 115.8° | 119.9° |
| C12 | C13 | O4 | N4 | 179.2° | 180.0° |
| C13 | C12 | C14 | C15 | 175.9° | 67.7° |
| C13 | C12 | C14 | H14 | 63.3° | 52.3° |
| C13 | C12 | C14 | H15 | 55.2° | 172.3° |
| C12 | C13 | N4 | C17 | 176.3° | 177.9° |
| C12 | C13 | N4 | H20 | 3.7° | 2.1° |
| C13 | C12 | N2 | C4 | 55.6° | 157.8° |
| C14 | C12 | C13 | O4 | 96.5° | 146.4° |
| C12 | C14 | C15 | H14 | 120.8° | 120.0° |
| C12 | C14 | C15 | H15 | 120.8° | 120.0° |
| C12 | C14 | H14 | H15 | 117.7° | 120.0° |
| C12 | C14 | C15 | C16 | 85.1° | 175.4° |
| C12 | C14 | C15 | H16 | 35.3° | 64.7° |
| C12 | C14 | C15 | H17 | 154.4° | 55.4° |
| C14 | C12 | N2 | C4 | 177.8° | 37.7° |
| C14 | C12 | C13 | N4 | 82.7° | 33.6° |
| H13 | C12 | C13 | O4 | 19.3° | 93.8° |
| H13 | C12 | C14 | C15 | 60.1° | 172.4° |
| H13 | C12 | C14 | H14 | 179.2° | 67.5° |
| H13 | C12 | C14 | H15 | 60.7° | 52.4° |
| H13 | C12 | N2 | C4 | 65.4° | 82.1° |
| H13 | C12 | C13 | N4 | 161.5° | 86.2° |
| O4 | C13 | N4 | C17 | 2.9° | 2.0° |
| O4 | C13 | N4 | H20 | 177.1° | 177.9° |
| C15 | C14 | H14 | H15 | 117.6° | 120.0° |
| C14 | C15 | C16 | H16 | 120.4° | 120.0° |
| C14 | C15 | C16 | H17 | 120.4° | 120.0° |
| C14 | C15 | H16 | H17 | 118.6° | 120.1° |
| C14 | C15 | C16 | O5 | 69.5° | 0.0° |
| C14 | C15 | C16 | N3 | 109.9° | 180.0° |
| H14 | C14 | C15 | C16 | 154.1° | 55.3° |
| H14 | C14 | C15 | H16 | 85.5° | 175.3° |
| H14 | C14 | C15 | H17 | 33.6° | 64.7° |
| H15 | C14 | C15 | C16 | 35.6° | 64.6° |
| H15 | C14 | C15 | H16 | 156.1° | 55.4° |
| H15 | C14 | C15 | H17 | 84.8° | 175.4° |
| C16 | C15 | H16 | H17 | 118.7° | 119.9° |
| C15 | C16 | O5 | N3 | 179.3° | 179.9° |
| C15 | C16 | N3 | H18 | 179.3° | 0.1° |
| C15 | C16 | N3 | H19 | 0.7° | 179.9° |
| H16 | C15 | C16 | O5 | 50.9° | 120.0° |
| H16 | C15 | C16 | N3 | 129.7° | 59.9° |
| H17 | C15 | C16 | O5 | 170.1° | 120.1° |
| H17 | C15 | C16 | N3 | 10.6° | 60.0° |
| O5 | C16 | N3 | H18 | 0.0° | 180.0° |
| O5 | C16 | N3 | H19 | 180.0° | 0.1° |
| C16 | N3 | H18 | H19 | 180.0° | 179.8° |
| C17 | N4 | H20 | C13 | 180.0° | 180.0° |
| N4 | C17 | C18 | C19 | 124.8° | 119.7° |
| N4 | C17 | C18 | H21 | 118.3° | 119.7° |
| N4 | C17 | C19 | H21 | 118.5° | 120.5° |
| N4 | C17 | C18 | O6 | 150.7° | 14.8° |
| N4 | C17 | C19 | C20 | 64.4° | 60.0° |
| N4 | C17 | C19 | C21 | 59.4° | 60.0° |
| N4 | C17 | C19 | H22 | 177.8° | 179.9° |
| N4 | C17 | C18 | N5 | 28.6° | 165.3° |
| H20 | N4 | C17 | C18 | 120.1° | 33.2° |
| H20 | N4 | C17 | C19 | 4.1° | 86.6° |
| H20 | N4 | C17 | H21 | 122.0° | 152.8° |
| C18 | C17 | C19 | H21 | 117.1° | 120.4° |
| C17 | C18 | O6 | N5 | 179.3° | 180.0° |
| C18 | C17 | C19 | C20 | 171.1° | 179.0° |
| C18 | C17 | C19 | C21 | 65.1° | 59.0° |
| C18 | C17 | C19 | H22 | 53.4° | 60.9° |
| C17 | C18 | N5 | C22 | 174.5° | 179.5° |
| C17 | C18 | N5 | H29 | 5.5° | 0.5° |
| C18 | C17 | N4 | C13 | 59.9° | 146.8° |
| C19 | C17 | C18 | O6 | 84.5° | 104.9° |
| C17 | C19 | C20 | C21 | 124.9° | 120.0° |
| C17 | C19 | C20 | H22 | 117.5° | 120.0° |
| C17 | C19 | C21 | H22 | 118.5° | 120.0° |
| C17 | C19 | C20 | H23 | 180.0° | 60.0° |
| C17 | C19 | C20 | H24 | 60.0° | 180.0° |
| C17 | C19 | C20 | H25 | 60.0° | 60.0° |
| C17 | C19 | C21 | H26 | 180.0° | 60.0° |
| C17 | C19 | C21 | H27 | 60.0° | 180.0° |
| C17 | C19 | C21 | H28 | 60.0° | 60.0° |
| C19 | C17 | N4 | C13 | 175.9° | 93.5° |
| C19 | C17 | C18 | N5 | 96.2° | 75.0° |
| H21 | C17 | C18 | O6 | 32.4° | 134.5° |
| H21 | C17 | C19 | C20 | 54.1° | 60.5° |
| H21 | C17 | C19 | C21 | 177.8° | 179.5° |
| H21 | C17 | C19 | H22 | 63.7° | 59.6° |
| H21 | C17 | N4 | C13 | 58.0° | 27.1° |
| H21 | C17 | C18 | N5 | 146.9° | 45.6° |
| O6 | C18 | N5 | C22 | 6.2° | 0.5° |
| O6 | C18 | N5 | H29 | 173.8° | 179.5° |
| C20 | C19 | C21 | H22 | 117.9° | 120.0° |
| C19 | C20 | H23 | H24 | 120.0° | 120.0° |
| C19 | C20 | H23 | H25 | 120.0° | 120.0° |
| C19 | C20 | H24 | H25 | 120.0° | 120.0° |
| C20 | C19 | C21 | H26 | 56.5° | 180.0° |
| C20 | C19 | C21 | H27 | 63.6° | 60.0° |
| C20 | C19 | C21 | H28 | 176.4° | 60.0° |
| C21 | C19 | C20 | H23 | 55.0° | 60.0° |
| C21 | C19 | C20 | H24 | 175.1° | 60.0° |
| C21 | C19 | C20 | H25 | 64.9° | 179.9° |
| C19 | C21 | H26 | H27 | 120.0° | 120.1° |
| C19 | C21 | H26 | H28 | 120.0° | 120.0° |
| C19 | C21 | H27 | H28 | 120.0° | 120.0° |
| H22 | C19 | C20 | H23 | 62.6° | 180.0° |
| H22 | C19 | C20 | H24 | 57.4° | 59.9° |
| H22 | C19 | C20 | H25 | 177.5° | 60.0° |
| H22 | C19 | C21 | H26 | 61.5° | 60.0° |
| H22 | C19 | C21 | H27 | 178.5° | 60.0° |
| H22 | C19 | C21 | H28 | 58.5° | 180.0° |
| H23 | C20 | H24 | H25 | 120.0° | 120.0° |
| H26 | C21 | H27 | H28 | 120.0° | 120.0° |
| C22 | N5 | H29 | C18 | 180.0° | 180.0° |
| N5 | C22 | C23 | C24 | 123.5° | 119.7° |
| N5 | C22 | C23 | H30 | 118.1° | 119.7° |
| N5 | C22 | C24 | H30 | 118.1° | 120.5° |
| N5 | C22 | C23 | O7 | 23.0° | 13.8° |
| N5 | C22 | C24 | O8 | 172.9° | 173.5° |
| N5 | C22 | C24 | C25 | 64.8° | 53.5° |
| N5 | C22 | C24 | H31 | 54.1° | 66.5° |
| N5 | C22 | C23 | N6 | 158.9° | 166.2° |
| H29 | N5 | C22 | C23 | 62.0° | 27.3° |
| H29 | N5 | C22 | C24 | 63.0° | 147.0° |
| H29 | N5 | C22 | H30 | 179.5° | 92.4° |
| C23 | C22 | C24 | H30 | 118.6° | 120.5° |
| C22 | C23 | O7 | N6 | 178.1° | 180.0° |
| C23 | C22 | C24 | O8 | 63.8° | 54.4° |
| C23 | C22 | C24 | C25 | 58.5° | 65.5° |
| C23 | C22 | C24 | H31 | 177.4° | 174.4° |
| C22 | C23 | N6 | C26 | 179.8° | 179.0° |
| C22 | C23 | N6 | H36 | 0.1° | 1.0° |
| C23 | C22 | N5 | C18 | 118.0° | 152.7° |
| C24 | C22 | C23 | O7 | 146.5° | 133.5° |
| C22 | C24 | O8 | C25 | 124.0° | 120.0° |
| C22 | C24 | O8 | H31 | 117.8° | 120.0° |
| C22 | C24 | C25 | H31 | 118.8° | 120.1° |
| C22 | C24 | O8 | H32 | 150.2° | 180.0° |
| C22 | C24 | C25 | H33 | 180.0° | 54.9° |
| C22 | C24 | C25 | H34 | 60.0° | 65.1° |
| C22 | C24 | C25 | H35 | 60.0° | 174.9° |
| C24 | C22 | N5 | C18 | 117.0° | 33.0° |
| C24 | C22 | C23 | N6 | 35.4° | 46.5° |
| H30 | C22 | C23 | O7 | 95.1° | 105.9° |
| H30 | C22 | C24 | O8 | 54.7° | 66.1° |
| H30 | C22 | C24 | C25 | 177.1° | 174.0° |
| H30 | C22 | C24 | H31 | 64.1° | 53.9° |
| H30 | C22 | N5 | C18 | 0.4° | 87.6° |
| H30 | C22 | C23 | N6 | 83.0° | 74.1° |
| O7 | C23 | N6 | C26 | 2.0° | 1.0° |
| O7 | C23 | N6 | H36 | 178.0° | 179.0° |
| O8 | C24 | C25 | H31 | 119.1° | 120.0° |
| O8 | C24 | C25 | H33 | 57.9° | 174.9° |
| O8 | C24 | C25 | H34 | 177.9° | 54.9° |
| O8 | C24 | C25 | H35 | 62.1° | 65.1° |
| C25 | C24 | O8 | H32 | 26.2° | 60.0° |
| C24 | C25 | H33 | H34 | 120.0° | 120.0° |
| C24 | C25 | H33 | H35 | 120.0° | 120.0° |
| C24 | C25 | H34 | H35 | 120.0° | 120.0° |
| H31 | C24 | O8 | H32 | 92.0° | 60.0° |
| H31 | C24 | C25 | H33 | 61.2° | 65.2° |
| H31 | C24 | C25 | H34 | 58.8° | 174.8° |
| H31 | C24 | C25 | H35 | 178.8° | 54.8° |
| H33 | C25 | H34 | H35 | 120.0° | 120.0° |
| C26 | N6 | H36 | C23 | 180.0° | 179.9° |
| N6 | C26 | C27 | C28 | 123.4° | 119.7° |
| N6 | C26 | C27 | H37 | 118.4° | 119.7° |
| N6 | C26 | C28 | H37 | 119.5° | 120.5° |
| N6 | C26 | C27 | O9 | 13.1° | 14.5° |
| N6 | C26 | C28 | C29 | 65.3° | 180.0° |
| N6 | C26 | C28 | C30 | 56.1° | 60.0° |
| N6 | C26 | C28 | H38 | 175.9° | 60.0° |
| N6 | C26 | C27 | N7 | 168.4° | 165.4° |
| H36 | N6 | C26 | C27 | 42.5° | 26.4° |
| H36 | N6 | C26 | C28 | 80.7° | 93.3° |
| H36 | N6 | C26 | H37 | 160.4° | 146.1° |
| C27 | C26 | C28 | H37 | 118.3° | 120.6° |
| C26 | C27 | O9 | N7 | 178.5° | 180.0° |
| C27 | C26 | C28 | C29 | 172.5° | 61.1° |
| C27 | C26 | C28 | C30 | 66.1° | 179.0° |
| C27 | C26 | C28 | H38 | 53.7° | 58.9° |
| C26 | C27 | N7 | C31 | 166.7° | 178.2° |
| C26 | C27 | N7 | H45 | 13.2° | 1.9° |
| C27 | C26 | N6 | C23 | 137.4° | 153.6° |
| C28 | C26 | C27 | O9 | 110.3° | 105.1° |
| C26 | C28 | C29 | C30 | 121.3° | 120.0° |
| C26 | C28 | C29 | H38 | 118.6° | 120.0° |
| C26 | C28 | C30 | H38 | 119.6° | 120.0° |
| C26 | C28 | C29 | H39 | 180.0° | 60.0° |
| C26 | C28 | C29 | H40 | 60.0° | 180.0° |
| C26 | C28 | C29 | H41 | 60.0° | 59.9° |
| C26 | C28 | C30 | H42 | 180.0° | 60.0° |
| C26 | C28 | C30 | H43 | 60.0° | 180.0° |
| C26 | C28 | C30 | H44 | 60.0° | 60.0° |
| C28 | C26 | N6 | C23 | 99.4° | 86.7° |
| C28 | C26 | C27 | N7 | 68.3° | 74.9° |
| H37 | C26 | C27 | O9 | 131.5° | 134.2° |
| H37 | C26 | C28 | C29 | 54.2° | 59.5° |
| H37 | C26 | C28 | C30 | 175.6° | 60.5° |
| H37 | C26 | C28 | H38 | 64.6° | 179.5° |
| H37 | C26 | N6 | C23 | 19.6° | 33.9° |
| H37 | C26 | C27 | N7 | 50.0° | 45.8° |
| O9 | C27 | N7 | C31 | 14.7° | 1.9° |
| O9 | C27 | N7 | H45 | 165.3° | 178.1° |
| C29 | C28 | C30 | H38 | 120.1° | 119.9° |
| C28 | C29 | H39 | H40 | 120.0° | 120.0° |
| C28 | C29 | H39 | H41 | 120.0° | 119.9° |
| C28 | C29 | H40 | H41 | 120.0° | 120.0° |
| C29 | C28 | C30 | H42 | 59.7° | 180.0° |
| C29 | C28 | C30 | H43 | 60.4° | 60.0° |
| C29 | C28 | C30 | H44 | 179.7° | 60.1° |
| C30 | C28 | C29 | H39 | 58.6° | 60.1° |
| C30 | C28 | C29 | H40 | 178.7° | 60.0° |
| C30 | C28 | C29 | H41 | 61.4° | 180.0° |
| C28 | C30 | H42 | H43 | 120.0° | 120.0° |
| C28 | C30 | H42 | H44 | 120.0° | 120.0° |
| C28 | C30 | H43 | H44 | 120.0° | 120.0° |
| H38 | C28 | C29 | H39 | 61.4° | NaN° |
| H38 | C28 | C29 | H40 | 58.6° | 60.0° |
| H38 | C28 | C29 | H41 | 178.6° | 60.1° |
| H38 | C28 | C30 | H42 | 60.4° | 60.0° |
| H38 | C28 | C30 | H43 | 179.6° | 59.9° |
| H38 | C28 | C30 | H44 | 59.6° | 180.0° |
| H39 | C29 | H40 | H41 | 119.9° | 120.0° |
| H42 | C30 | H43 | H44 | 120.0° | 120.0° |
| C31 | N7 | H45 | C27 | 180.0° | 179.9° |
| N7 | C31 | C32 | C33 | 124.6° | 119.7° |
| N7 | C31 | C32 | H46 | 118.8° | 119.7° |
| N7 | C31 | C33 | H46 | 117.7° | 120.6° |
| N7 | C31 | C32 | O10 | 147.1° | 11.8° |
| N7 | C31 | C33 | C34 | 76.4° | 175.9° |
| N7 | C31 | C33 | H47 | 162.4° | 64.1° |
| N7 | C31 | C33 | H48 | 44.8° | 55.9° |
| N7 | C31 | C32 | N9 | 32.1° | 168.3° |
| H45 | N7 | C31 | C32 | 117.3° | 29.7° |
| H45 | N7 | C31 | C33 | 7.2° | 149.3° |
| H45 | N7 | C31 | H46 | 124.3° | 90.0° |
| C32 | C31 | C33 | H46 | 116.8° | 120.5° |
| C31 | C32 | O10 | N9 | 179.2° | 180.0° |
| C32 | C31 | C33 | C34 | 49.1° | 57.0° |
| C32 | C31 | C33 | H47 | 72.1° | 176.9° |
| C32 | C31 | C33 | H48 | 170.3° | 63.0° |
| C31 | C32 | N9 | C42 | 179.7° | 179.0° |
| C31 | C32 | N9 | H55 | 0.3° | 1.1° |
| C32 | C31 | N7 | C27 | 62.7° | 150.3° |
| C33 | C31 | C32 | O10 | 88.3° | 131.4° |
| C31 | C33 | C34 | H47 | 121.2° | 119.9° |
| C31 | C33 | C34 | H48 | 121.2° | 120.0° |
| C31 | C33 | H47 | H48 | 116.2° | 120.0° |
| C31 | C33 | C34 | C35 | 102.9° | 107.8° |
| C31 | C33 | C34 | C36 | 79.3° | 72.0° |
| C33 | C31 | N7 | C27 | 172.8° | 30.6° |
| C33 | C31 | C32 | N9 | 92.5° | 48.6° |
| H46 | C31 | C32 | O10 | 28.3° | 108.0° |
| H46 | C31 | C33 | C34 | 165.8° | 63.5° |
| H46 | C31 | C33 | H47 | 44.7° | 56.4° |
| H46 | C31 | C33 | H48 | 73.0° | 176.5° |
| H46 | C31 | N7 | C27 | 55.7° | 90.1° |
| H46 | C31 | C32 | N9 | 150.9° | 72.0° |
| O10 | C32 | N9 | C42 | 1.2° | 1.0° |
| O10 | C32 | N9 | H55 | 178.9° | 178.9° |
| C34 | C33 | H47 | H48 | 116.2° | 120.1° |
| C33 | C34 | C35 | C36 | 178.2° | 179.8° |
| C33 | C34 | C35 | N8 | 179.6° | 180.0° |
| C33 | C34 | C35 | H49 | 0.3° | 0.0° |
| C33 | C34 | C36 | C37 | 179.0° | 180.0° |
| C33 | C34 | C36 | C38 | 1.6° | 0.0° |
| H47 | C33 | C34 | C35 | 135.9° | 132.3° |
| H47 | C33 | C34 | C36 | 41.9° | 47.9° |
| H48 | C33 | C34 | C35 | 18.3° | 12.2° |
| H48 | C33 | C34 | C36 | 159.5° | 168.1° |
| C34 | C35 | N8 | H49 | 180.0° | 180.0° |
| C35 | C34 | C36 | C37 | 0.9° | 0.2° |
| C35 | C34 | C36 | C38 | 179.8° | 179.8° |
| C34 | C35 | N8 | C37 | 1.5° | 0.1° |
| C34 | C35 | N8 | H50 | 178.5° | 180.0° |
| C36 | C34 | C35 | N8 | 1.5° | 0.2° |
| C36 | C34 | C35 | H49 | 178.5° | 179.8° |
| C34 | C36 | C37 | C38 | 179.5° | 180.0° |
| C34 | C36 | C37 | N8 | 0.1° | 0.2° |
| C34 | C36 | C37 | C39 | 179.4° | 180.0° |
| C34 | C36 | C38 | C40 | 179.1° | 179.9° |
| C34 | C36 | C38 | H51 | 1.0° | 0.0° |
| C35 | N8 | C37 | C36 | 1.0° | 0.0° |
| C35 | N8 | C37 | H50 | 180.0° | 179.9° |
| C35 | N8 | C37 | C39 | 179.7° | 179.8° |
| H49 | C35 | N8 | C37 | 178.4° | 179.9° |
| H49 | C35 | N8 | H50 | 1.5° | 0.0° |
| C36 | C37 | N8 | C39 | 179.3° | 179.8° |
| C36 | C37 | N8 | H50 | 179.1° | 179.8° |
| C37 | C36 | C38 | C40 | 0.3° | 0.0° |
| C37 | C36 | C38 | H51 | 179.7° | 180.0° |
| C36 | C37 | C39 | C41 | 0.2° | 0.0° |
| C36 | C37 | C39 | H52 | 179.8° | 179.9° |
| C38 | C36 | C37 | N8 | 179.4° | 179.9° |
| C38 | C36 | C37 | C39 | 0.1° | 0.0° |
| C36 | C38 | C40 | H51 | 180.0° | 180.0° |
| C36 | C38 | C40 | C41 | 0.7° | 0.1° |
| C36 | C38 | C40 | H53 | 179.3° | 180.0° |
| N8 | C37 | C39 | C41 | 179.4° | 179.8° |
| N8 | C37 | C39 | H52 | 0.5° | 0.3° |
| H50 | N8 | C37 | C39 | 0.2° | 0.0° |
| C37 | C39 | C41 | H52 | 180.0° | 179.9° |
| C37 | C39 | C41 | C40 | 0.6° | 0.0° |
| C37 | C39 | C41 | H54 | 179.4° | 179.9° |
| C38 | C40 | C41 | C39 | 0.9° | 0.1° |
| C38 | C40 | C41 | H53 | 180.0° | 179.9° |
| C38 | C40 | C41 | H54 | 179.1° | 179.9° |
| H51 | C38 | C40 | C41 | 179.3° | 179.9° |
| H51 | C38 | C40 | H53 | 0.7° | 0.0° |
| C39 | C41 | C40 | H54 | 180.0° | 179.9° |
| C39 | C41 | C40 | H53 | 179.1° | 180.0° |
| H52 | C39 | C41 | C40 | 179.4° | 179.9° |
| H52 | C39 | C41 | H54 | 0.6° | 0.2° |
| H53 | C40 | C41 | H54 | 0.9° | 0.1° |
| C42 | N9 | H55 | C32 | 180.0° | 179.9° |
| N9 | C42 | C43 | C44 | 123.9° | 119.7° |
| N9 | C42 | C43 | H56 | 119.3° | 119.6° |
| N9 | C42 | C44 | H56 | 117.6° | 120.7° |
| N9 | C42 | C43 | O11 | 173.5° | 6.1° |
| N9 | C42 | C44 | C45 | 45.3° | 64.9° |
| N9 | C42 | C44 | H57 | 166.0° | 54.9° |
| N9 | C42 | C44 | H58 | 75.3° | 175.0° |
| N9 | C42 | C43 | N11 | 8.9° | 173.9° |
| H55 | N9 | C42 | C43 | 91.0° | 66.0° |
| H55 | N9 | C42 | C44 | 33.2° | 53.6° |
| H55 | N9 | C42 | H56 | 150.3° | 174.4° |
| C43 | C42 | C44 | H56 | 116.8° | 120.7° |
| C42 | C43 | O11 | N11 | 177.5° | 180.0° |
| C43 | C42 | C44 | C45 | 80.2° | 176.4° |
| C43 | C42 | C44 | H57 | 40.5° | 63.7° |
| C43 | C42 | C44 | H58 | 159.1° | 56.4° |
| C42 | C43 | N11 | C53 | 177.7° | 179.0° |
| C42 | C43 | N11 | H65 | 2.3° | 0.9° |
| C43 | C42 | N9 | C32 | 89.1° | 114.0° |
| C44 | C42 | C43 | O11 | 49.6° | 125.8° |
| C42 | C44 | C45 | H57 | 120.7° | 119.9° |
| C42 | C44 | C45 | H58 | 120.7° | 120.0° |
| C42 | C44 | H57 | H58 | 118.0° | 120.1° |
| C42 | C44 | C45 | C46 | 83.7° | 95.0° |
| C42 | C44 | C45 | C47 | 96.5° | 84.7° |
| C44 | C42 | N9 | C32 | 146.7° | 126.3° |
| C44 | C42 | C43 | N11 | 132.8° | 54.2° |
| H56 | C42 | C43 | O11 | 67.3° | 113.5° |
| H56 | C42 | C44 | C45 | 163.0° | 55.8° |
| H56 | C42 | C44 | H57 | 76.4° | 175.7° |
| H56 | C42 | C44 | H58 | 42.3° | 64.2° |
| H56 | C42 | N9 | C32 | 29.7° | 5.6° |
| H56 | C42 | C43 | N11 | 110.4° | 66.5° |
| O11 | C43 | N11 | C53 | 0.1° | 0.9° |
| O11 | C43 | N11 | H65 | 179.9° | 179.1° |
| C45 | C44 | H57 | H58 | 118.0° | 120.0° |
| C44 | C45 | C46 | C47 | 179.8° | 179.7° |
| C44 | C45 | C46 | N10 | 179.4° | 180.0° |
| C44 | C45 | C46 | H59 | 0.6° | 0.0° |
| C44 | C45 | C47 | C48 | 179.7° | 180.0° |
| C44 | C45 | C47 | C49 | 0.1° | 0.0° |
| H57 | C44 | C45 | C46 | 155.6° | 145.1° |
| H57 | C44 | C45 | C47 | 24.2° | 35.2° |
| H58 | C44 | C45 | C46 | 36.9° | 25.0° |
| H58 | C44 | C45 | C47 | 142.9° | 155.3° |
| C45 | C46 | N10 | H59 | 180.0° | 179.9° |
| C46 | C45 | C47 | C48 | 0.4° | 0.3° |
| C46 | C45 | C47 | C49 | 179.9° | 179.8° |
| C45 | C46 | N10 | C48 | 0.8° | 0.2° |
| C45 | C46 | N10 | H60 | 179.2° | 180.0° |
| C47 | C45 | C46 | N10 | 0.8° | 0.3° |
| C47 | C45 | C46 | H59 | 179.2° | 179.8° |
| C45 | C47 | C48 | C49 | 179.7° | 179.9° |
| C45 | C47 | C48 | N10 | 0.0° | 0.1° |
| C45 | C47 | C48 | C50 | 179.9° | 180.0° |
| C45 | C47 | C49 | C51 | 179.6° | 180.0° |
| C45 | C47 | C49 | H61 | 0.4° | 0.1° |
| C46 | N10 | C48 | C47 | 0.5° | 0.0° |
| C46 | N10 | C48 | H60 | 180.0° | 179.7° |
| C46 | N10 | C48 | C50 | 179.6° | 179.8° |
| H59 | C46 | N10 | C48 | 179.2° | 179.9° |
| H59 | C46 | N10 | H60 | 0.8° | 0.1° |
| C47 | C48 | N10 | C50 | 179.9° | 179.8° |
| C47 | C48 | N10 | H60 | 179.5° | 179.8° |
| C48 | C47 | C49 | C51 | 0.0° | 0.0° |
| C48 | C47 | C49 | H61 | 180.0° | 180.0° |
| C47 | C48 | C50 | C52 | 0.0° | 0.0° |
| C47 | C48 | C50 | H62 | 180.0° | 180.0° |
| C49 | C47 | C48 | N10 | 179.7° | 179.9° |
| C49 | C47 | C48 | C50 | 0.2° | 0.0° |
| C47 | C49 | C51 | H61 | 180.0° | 179.9° |
| C47 | C49 | C51 | C52 | 0.4° | 0.0° |
| C47 | C49 | C51 | H63 | 179.6° | 180.0° |
| N10 | C48 | C50 | C52 | 179.9° | 179.8° |
| N10 | C48 | C50 | H62 | 0.1° | 0.1° |
| H60 | N10 | C48 | C50 | 0.4° | 0.1° |
| C48 | C50 | C52 | H62 | 180.0° | 180.0° |
| C48 | C50 | C52 | C51 | 0.4° | 0.1° |
| C48 | C50 | C52 | H64 | 179.6° | 180.0° |
| C49 | C51 | C52 | C50 | 0.6° | 0.1° |
| C49 | C51 | C52 | H63 | 180.0° | 180.0° |
| C49 | C51 | C52 | H64 | 179.4° | 180.0° |
| H61 | C49 | C51 | C52 | 179.6° | 179.9° |
| H61 | C49 | C51 | H63 | 0.4° | 0.1° |
| C50 | C52 | C51 | H64 | 180.0° | 180.0° |
| C50 | C52 | C51 | H63 | 179.4° | 179.9° |
| H62 | C50 | C52 | C51 | 179.6° | 180.0° |
| H62 | C50 | C52 | H64 | 0.4° | 0.0° |
| H63 | C51 | C52 | H64 | 0.6° | 0.0° |
| C53 | N11 | H65 | C43 | 180.0° | 179.9° |
| N11 | C53 | C54 | C55 | 123.0° | 120.0° |
| N11 | C53 | C54 | H66 | 119.4° | 119.9° |
| N11 | C53 | C55 | H66 | 118.1° | 120.0° |
| N11 | C53 | C54 | O12 | 101.8° | 2.6° |
| N11 | C53 | C55 | H67 | 180.0° | 64.8° |
| N11 | C53 | C55 | H68 | 60.0° | 175.1° |
| N11 | C53 | C55 | H69 | 60.0° | 55.2° |
| N11 | C53 | C54 | N12 | 78.0° | 177.4° |
| H65 | N11 | C53 | C54 | 48.0° | 8.2° |
| H65 | N11 | C53 | C55 | 75.4° | 111.8° |
| H65 | N11 | C53 | H66 | 166.9° | 128.1° |
| C54 | C53 | C55 | H66 | 117.5° | 120.0° |
| C53 | C54 | O12 | N12 | 179.8° | 179.9° |
| C54 | C53 | C55 | H67 | 55.6° | 55.1° |
| C54 | C53 | C55 | H68 | 175.6° | 65.0° |
| C54 | C53 | C55 | H69 | 64.5° | 175.1° |
| C53 | C54 | N12 | C59 | 0.1° | 0.5° |
| C53 | C54 | N12 | C57 | 176.7° | 179.5° |
| C54 | C53 | N11 | C43 | 132.0° | 171.9° |
| C55 | C53 | C54 | O12 | 21.1° | 117.4° |
| C53 | C55 | H67 | H68 | 120.0° | 120.0° |
| C53 | C55 | H67 | H69 | 120.0° | 120.0° |
| C53 | C55 | H68 | H69 | 120.0° | 119.9° |
| C55 | C53 | N11 | C43 | 104.6° | 68.1° |
| C55 | C53 | C54 | N12 | 159.1° | 62.6° |
| H66 | C53 | C54 | O12 | 138.8° | 122.5° |
| H66 | C53 | C55 | H67 | 61.9° | 175.1° |
| H66 | C53 | C55 | H68 | 58.1° | 55.1° |
| H66 | C53 | C55 | H69 | 178.1° | 64.8° |
| H66 | C53 | N11 | C43 | 13.1° | 51.9° |
| H66 | C53 | C54 | N12 | 41.4° | 57.5° |
| O12 | C54 | N12 | C59 | 179.7° | 179.5° |
| O12 | C54 | N12 | C57 | 3.5° | 0.5° |
| H67 | C55 | H68 | H69 | 120.0° | 120.0° |
| C59 | N12 | C57 | C54 | 177.2° | 180.0° |
| C59 | N12 | C57 | C56 | 146.1° | 37.7° |
| C59 | N12 | C57 | C58 | 91.5° | 82.1° |
| C59 | N12 | C57 | H70 | 26.0° | 157.5° |
| N12 | C59 | H74 | H75 | 120.0° | 120.0° |
| N12 | C59 | H74 | H76 | 120.0° | 120.0° |
| N12 | C59 | H75 | H76 | 120.0° | 120.0° |
| N12 | C57 | C56 | O13 | 120.4° | 42.8° |
| N12 | C57 | C56 | C58 | 124.0° | 119.8° |
| N12 | C57 | C56 | H70 | 120.7° | 119.9° |
| N12 | C57 | C58 | H70 | 118.2° | 120.3° |
| N12 | C57 | C58 | O14 | 38.0° | 57.5° |
| N12 | C57 | C58 | H71 | 157.6° | 62.5° |
| N12 | C57 | C58 | H72 | 81.5° | 177.5° |
| C57 | N12 | C59 | H74 | 180.0° | 174.1° |
| C57 | N12 | C59 | H75 | 60.0° | 65.9° |
| C57 | N12 | C59 | H76 | 60.0° | 54.1° |
| N12 | C57 | C56 | N13 | 62.8° | 137.1° |
| O13 | C56 | C57 | N13 | 176.9° | 180.0° |
| O13 | C56 | C57 | C58 | 3.7° | 162.7° |
| O13 | C56 | C57 | H70 | 119.0° | 77.1° |
| O13 | C56 | N13 | C60 | 3.7° | 1.5° |
| O13 | C56 | N13 | C64 | 176.7° | 178.1° |
| C56 | C57 | C58 | H70 | 115.4° | 120.2° |
| C56 | C57 | C58 | O14 | 88.3° | 177.0° |
| C56 | C57 | C58 | H71 | 31.2° | 57.0° |
| C56 | C57 | C58 | H72 | 152.1° | 63.0° |
| C57 | C56 | N13 | C60 | 179.6° | 178.6° |
| C57 | C56 | N13 | C64 | 6.5° | 1.9° |
| C56 | C57 | N12 | C54 | 36.7° | 142.3° |
| C57 | C58 | O14 | H71 | 119.6° | 120.0° |
| C57 | C58 | O14 | H72 | 119.6° | 120.0° |
| C57 | C58 | H71 | H72 | 121.3° | 120.1° |
| C57 | C58 | O14 | H73 | 14.2° | 175.0° |
| C58 | C57 | N12 | C54 | 85.7° | 97.9° |
| C58 | C57 | C56 | N13 | 173.2° | 17.3° |
| O14 | C58 | C57 | H70 | 156.3° | 62.8° |
| O14 | C58 | H71 | H72 | 121.3° | 120.0° |
| H70 | C57 | C58 | H71 | 84.2° | 177.2° |
| H70 | C57 | C58 | H72 | 36.7° | 57.2° |
| H70 | C57 | N12 | C54 | 156.8° | 22.5° |
| H70 | C57 | C56 | N13 | 57.9° | 103.0° |
| H71 | C58 | O14 | H73 | 105.3° | 65.0° |
| H72 | C58 | O14 | H73 | 133.8° | 55.0° |
| H74 | C59 | H75 | H76 | 120.0° | 120.0° |
| H74 | C59 | N12 | C54 | 2.8° | 5.9° |
| H75 | C59 | N12 | C54 | 117.2° | 114.1° |
| H76 | C59 | N12 | C54 | 122.8° | 125.9° |
| C60 | N13 | C64 | C56 | 173.6° | 179.6° |
| N13 | C60 | C61 | C62 | 116.2° | 118.8° |
| N13 | C60 | C61 | H77 | 123.5° | 120.5° |
| N13 | C60 | C62 | H77 | 116.6° | 117.6° |
| N13 | C60 | C61 | O15 | 169.1° | 14.2° |
| N13 | C60 | C62 | C63 | 24.6° | 24.7° |
| N13 | C60 | C62 | H78 | 143.8° | 94.0° |
| N13 | C60 | C62 | H79 | 94.6° | 143.5° |
| C60 | N13 | C64 | C63 | 18.9° | 12.5° |
| C60 | N13 | C64 | H82 | 100.0° | 107.2° |
| C60 | N13 | C64 | H83 | 137.9° | 132.2° |
| N13 | C60 | C61 | N14 | 9.6° | 165.8° |
| C64 | N13 | C60 | C61 | 117.7° | 144.7° |
| C64 | N13 | C60 | C62 | 3.4° | 23.5° |
| C64 | N13 | C60 | H77 | 119.2° | 94.2° |
| N13 | C64 | C63 | C62 | 33.6° | 3.3° |
| N13 | C64 | C63 | H82 | 119.0° | 119.7° |
| N13 | C64 | C63 | H83 | 119.0° | 119.7° |
| N13 | C64 | C63 | H80 | 85.5° | 122.4° |
| N13 | C64 | C63 | H81 | 152.6° | 115.8° |
| N13 | C64 | H82 | H83 | 122.9° | 120.7° |
| C61 | C60 | C62 | H77 | 120.4° | 121.2° |
| C60 | C61 | O15 | N14 | 178.7° | 180.0° |
| C61 | C60 | C62 | C63 | 98.4° | 145.9° |
| C61 | C60 | C62 | H78 | 20.8° | 27.2° |
| C61 | C60 | C62 | H79 | 142.4° | 95.3° |
| C60 | C61 | N14 | C65 | 174.4° | 147.9° |
| C60 | C61 | N14 | H84 | 5.7° | 32.1° |
| C61 | C60 | N13 | C56 | 68.5° | 35.0° |
| C62 | C60 | C61 | O15 | 74.6° | 132.9° |
| C60 | C62 | C63 | H78 | 119.2° | 118.7° |
| C60 | C62 | C63 | H79 | 119.2° | 118.7° |
| C60 | C62 | H78 | H79 | 122.3° | 122.5° |
| C60 | C62 | C63 | C64 | 36.3° | 16.8° |
| C60 | C62 | C63 | H80 | 82.7° | 136.0° |
| C60 | C62 | C63 | H81 | 155.3° | 102.3° |
| C62 | C60 | N13 | C56 | 170.5° | 156.2° |
| C62 | C60 | C61 | N14 | 106.6° | 47.0° |
| H77 | C60 | C61 | O15 | 45.6° | 106.3° |
| H77 | C60 | C62 | C63 | 141.2° | 92.9° |
| H77 | C60 | C62 | H78 | 99.6° | 148.4° |
| H77 | C60 | C62 | H79 | 22.0° | 25.9° |
| H77 | C60 | N13 | C56 | 54.7° | 86.1° |
| H77 | C60 | C61 | N14 | 133.2° | 73.7° |
| O15 | C61 | N14 | C65 | 4.4° | 32.1° |
| O15 | C61 | N14 | H84 | 175.6° | 147.9° |
| C63 | C62 | H78 | H79 | 122.2° | 122.5° |
| C62 | C63 | C64 | H80 | 119.0° | 119.1° |
| C62 | C63 | C64 | H81 | 119.0° | 119.1° |
| C62 | C63 | H80 | H81 | 122.8° | 121.8° |
| C62 | C63 | C64 | H82 | 85.4° | 123.0° |
| C62 | C63 | C64 | H83 | 152.6° | 116.4° |
| H78 | C62 | C63 | C64 | 155.6° | 101.9° |
| H78 | C62 | C63 | H80 | 36.5° | 17.2° |
| H78 | C62 | C63 | H81 | 85.4° | 139.0° |
| H79 | C62 | C63 | C64 | 82.9° | 135.6° |
| H79 | C62 | C63 | H80 | 158.1° | 105.3° |
| H79 | C62 | C63 | H81 | 36.1° | 16.5° |
| C64 | C63 | H80 | H81 | 122.8° | 121.7° |
| C63 | C64 | H82 | H83 | 122.9° | 120.6° |
| C63 | C64 | N13 | C56 | 167.5° | 167.1° |
| H80 | C63 | C64 | H82 | 155.5° | 117.8° |
| H80 | C63 | C64 | H83 | 33.5° | 2.8° |
| H81 | C63 | C64 | H82 | 33.6° | 3.9° |
| H81 | C63 | C64 | H83 | 88.4° | 124.5° |
| H82 | C64 | N13 | C56 | 73.6° | 73.1° |
| H83 | C64 | N13 | C56 | 48.4° | 47.5° |
| C65 | N14 | H84 | C61 | 180.0° | 179.9° |
| N14 | C65 | C66 | C67 | 121.9° | 120.6° |
| N14 | C65 | C66 | H85 | 121.4° | 120.5° |
| N14 | C65 | C67 | H85 | 118.1° | 118.9° |
| N14 | C65 | C66 | O16 | 177.7° | 8.9° |
| N14 | C65 | C67 | C68 | 59.5° | 65.0° |
| N14 | C65 | C67 | H86 | 179.8° | 55.0° |
| N14 | C65 | C67 | H87 | 61.1° | 175.0° |
| N14 | C65 | C66 | N16 | 3.7° | 171.1° |
| H84 | N14 | C65 | C66 | 96.7° | 50.5° |
| H84 | N14 | C65 | C67 | 24.9° | 70.0° |
| H84 | N14 | C65 | H85 | 142.4° | 171.1° |
| C66 | C65 | C67 | H85 | 116.7° | 118.9° |
| C65 | C66 | O16 | N16 | 178.7° | 179.9° |
| C66 | C65 | C67 | C68 | 65.7° | 172.9° |
| C66 | C65 | C67 | H86 | 55.0° | 67.2° |
| C66 | C65 | C67 | H87 | 173.7° | 52.8° |
| C65 | C66 | N16 | C76 | 167.0° | 177.2° |
| C65 | C66 | N16 | H94 | 13.0° | 2.8° |
| C66 | C65 | N14 | C61 | 83.3° | 129.5° |
| C67 | C65 | C66 | O16 | 60.4° | 129.4° |
| C65 | C67 | C68 | H86 | 120.6° | 120.0° |
| C65 | C67 | C68 | H87 | 120.6° | 120.0° |
| C65 | C67 | H86 | H87 | 118.0° | 120.0° |
| C65 | C67 | C68 | C69 | 88.2° | 95.0° |
| C65 | C67 | C68 | C70 | 92.1° | 84.7° |
| C67 | C65 | N14 | C61 | 155.1° | 109.9° |
| C67 | C65 | C66 | N16 | 118.3° | 50.5° |
| H85 | C65 | C66 | O16 | 56.3° | 111.7° |
| H85 | C65 | C67 | C68 | 177.6° | 53.9° |
| H85 | C65 | C67 | H86 | 61.7° | 173.9° |
| H85 | C65 | C67 | H87 | 57.0° | 66.1° |
| H85 | C65 | N14 | C61 | 37.6° | 9.0° |
| H85 | C65 | C66 | N16 | 125.0° | 68.4° |
| O16 | C66 | N16 | C76 | 11.7° | 2.8° |
| O16 | C66 | N16 | H94 | 168.3° | 177.2° |
| C68 | C67 | H86 | H87 | 118.1° | 120.0° |
| C67 | C68 | C69 | C70 | 179.8° | 179.7° |
| C67 | C68 | C69 | N15 | 179.6° | 180.0° |
| C67 | C68 | C69 | H88 | 0.3° | 0.1° |
| C67 | C68 | C70 | C71 | 179.6° | 180.0° |
| C67 | C68 | C70 | C72 | 0.9° | 0.1° |
| H86 | C67 | C68 | C69 | 32.4° | 145.0° |
| H86 | C67 | C68 | C70 | 147.3° | 35.3° |
| H87 | C67 | C68 | C69 | 151.2° | 25.0° |
| H87 | C67 | C68 | C70 | 28.5° | 155.3° |
| C68 | C69 | N15 | H88 | 180.0° | 180.0° |
| C69 | C68 | C70 | C71 | 0.2° | 0.3° |
| C69 | C68 | C70 | C72 | 179.4° | 179.8° |
| C68 | C69 | N15 | C71 | 0.0° | 0.2° |
| C68 | C69 | N15 | H89 | 180.0° | 180.0° |
| C70 | C68 | C69 | N15 | 0.1° | 0.3° |
| C70 | C68 | C69 | H88 | 179.9° | 179.8° |
| C68 | C70 | C71 | C72 | 179.6° | 179.9° |
| C68 | C70 | C71 | N15 | 0.2° | 0.2° |
| C68 | C70 | C71 | C73 | 179.5° | 180.0° |
| C68 | C70 | C72 | C74 | 179.9° | 179.9° |
| C68 | C70 | C72 | H90 | 0.1° | 0.1° |
| C69 | N15 | C71 | C70 | 0.1° | 0.0° |
| C69 | N15 | C71 | H89 | 180.0° | 179.9° |
| C69 | N15 | C71 | C73 | 179.3° | 179.8° |
| H88 | C69 | N15 | C71 | 180.0° | 179.9° |
| H88 | C69 | N15 | H89 | 0.1° | 0.0° |
| C70 | C71 | N15 | C73 | 179.2° | 179.8° |
| C70 | C71 | N15 | H89 | 179.8° | 179.9° |
| C71 | C70 | C72 | C74 | 0.4° | 0.0° |
| C71 | C70 | C72 | H90 | 179.6° | 180.0° |
| C70 | C71 | C73 | C75 | 0.8° | 0.0° |
| C70 | C71 | C73 | H91 | 179.2° | 179.9° |
| C72 | C70 | C71 | N15 | 179.5° | 179.9° |
| C72 | C70 | C71 | C73 | 0.2° | 0.0° |
| C70 | C72 | C74 | H90 | 180.0° | 180.0° |
| C70 | C72 | C74 | C75 | 0.4° | 0.0° |
| C70 | C72 | C74 | H92 | 179.6° | 180.0° |
| N15 | C71 | C73 | C75 | 179.9° | 179.8° |
| N15 | C71 | C73 | H91 | 0.1° | 0.3° |
| H89 | N15 | C71 | C73 | 0.6° | 0.1° |
| C71 | C73 | C75 | H91 | 180.0° | 179.9° |
| C71 | C73 | C75 | C74 | 0.8° | 0.0° |
| C71 | C73 | C75 | H93 | 179.2° | 180.0° |
| C72 | C74 | C75 | C73 | 0.3° | 0.1° |
| C72 | C74 | C75 | H92 | 180.0° | 180.0° |
| C72 | C74 | C75 | H93 | 179.7° | 180.0° |
| H90 | C72 | C74 | C75 | 179.6° | 180.0° |
| H90 | C72 | C74 | H92 | 0.4° | 0.0° |
| C73 | C75 | C74 | H93 | 180.0° | 180.0° |
| C73 | C75 | C74 | H92 | 179.7° | 180.0° |
| H91 | C73 | C75 | C74 | 179.2° | 179.9° |
| H91 | C73 | C75 | H93 | 0.8° | 0.1° |
| H92 | C74 | C75 | H93 | 0.3° | 0.0° |
| C76 | N16 | H94 | C66 | 180.0° | 180.0° |
| N16 | C76 | C77 | C78 | 122.1° | 119.6° |
| N16 | C76 | C77 | H95 | 120.4° | 119.6° |
| N16 | C76 | C78 | H95 | 120.5° | 120.7° |
| N16 | C76 | C77 | O17 | 31.7° | 14.1° |
| N16 | C76 | C78 | C79 | 164.7° | 63.3° |
| N16 | C76 | C78 | H96 | 43.9° | 176.7° |
| N16 | C76 | C78 | H97 | 74.4° | 56.7° |
| N16 | C76 | C77 | N17 | 150.8° | 165.9° |
| H94 | N16 | C76 | C77 | 43.8° | 0.6° |
| H94 | N16 | C76 | C78 | 76.5° | 120.2° |
| H94 | N16 | C76 | H95 | 163.7° | 119.1° |
| C77 | C76 | C78 | H95 | 117.8° | 120.8° |
| C76 | C77 | O17 | N17 | 177.2° | 180.0° |
| C77 | C76 | C78 | C79 | 73.6° | 55.1° |
| C77 | C76 | C78 | H96 | 165.6° | 64.9° |
| C77 | C76 | C78 | H97 | 47.3° | 175.1° |
| C76 | C77 | N17 | C81 | 169.5° | 179.3° |
| C76 | C77 | N17 | H101 | 10.5° | 0.7° |
| C77 | C76 | N16 | C66 | 136.2° | 179.4° |
| C78 | C76 | C77 | O17 | 90.4° | 133.6° |
| C76 | C78 | C79 | H96 | 120.9° | 120.0° |
| C76 | C78 | C79 | H97 | 120.9° | 120.0° |
| C76 | C78 | H96 | H97 | 117.3° | 120.0° |
| C76 | C78 | C79 | C80 | 64.7° | 175.2° |
| C76 | C78 | C79 | H98 | 174.7° | 64.8° |
| C76 | C78 | C79 | H99 | 55.9° | 55.3° |
| C78 | C76 | N16 | C66 | 103.5° | 59.8° |
| C78 | C76 | C77 | N17 | 87.1° | 46.4° |
| H95 | C76 | C77 | O17 | 152.1° | 105.5° |
| H95 | C76 | C78 | C79 | 44.2° | 175.9° |
| H95 | C76 | C78 | H96 | 76.6° | 55.9° |
| H95 | C76 | C78 | H97 | 165.1° | 64.0° |
| H95 | C76 | N16 | C66 | 16.3° | 60.9° |
| H95 | C76 | C77 | N17 | 30.5° | 74.4° |
| O17 | C77 | N17 | C81 | 7.9° | 0.7° |
| O17 | C77 | N17 | H101 | 172.1° | 179.3° |
| C79 | C78 | H96 | H97 | 117.3° | 120.0° |
| C78 | C79 | C80 | H98 | 120.5° | 120.0° |
| C78 | C79 | C80 | H99 | 120.6° | 120.0° |
| C78 | C79 | H98 | H99 | 118.3° | 120.0° |
| C78 | C79 | C80 | O18 | 67.9° | 0.0° |
| C78 | C79 | C80 | O19 | 111.4° | 180.0° |
| H96 | C78 | C79 | C80 | 56.2° | 55.2° |
| H96 | C78 | C79 | H98 | 64.4° | 175.2° |
| H96 | C78 | C79 | H99 | 176.7° | 64.7° |
| H97 | C78 | C79 | C80 | 174.4° | 64.8° |
| H97 | C78 | C79 | H98 | 53.9° | 55.2° |
| H97 | C78 | C79 | H99 | 65.0° | 175.3° |
| C80 | C79 | H98 | H99 | 118.3° | 120.0° |
| C79 | C80 | O18 | O19 | 179.3° | 180.0° |
| C79 | C80 | O19 | H100 | 179.3° | 180.0° |
| H98 | C79 | C80 | O18 | 52.6° | 120.0° |
| H98 | C79 | C80 | O19 | 128.0° | 60.0° |
| H99 | C79 | C80 | O18 | 171.5° | 120.0° |
| H99 | C79 | C80 | O19 | 9.1° | 60.0° |
| O18 | C80 | O19 | H100 | 0.0° | 0.0° |
| C81 | N17 | H101 | C77 | 180.0° | 179.9° |
| N17 | C81 | C82 | C83 | 122.0° | 119.7° |
| N17 | C81 | C82 | H102 | 119.0° | 119.7° |
| N17 | C81 | C83 | H102 | 118.9° | 120.5° |
| N17 | C81 | C82 | O20 | 123.3° | 20.8° |
| N17 | C81 | C83 | C84 | 163.6° | 58.7° |
| N17 | C81 | C83 | H103 | 43.0° | 178.7° |
| N17 | C81 | C83 | H104 | 75.8° | 61.3° |
| N17 | C81 | C82 | N18 | 56.4° | 159.1° |
| H101 | N17 | C81 | C82 | 115.9° | 26.6° |
| H101 | N17 | C81 | C83 | 120.8° | 93.1° |
| H101 | N17 | C81 | H102 | 2.5° | 146.2° |
| C82 | C81 | C83 | H102 | 119.1° | 120.4° |
| C81 | C82 | O20 | N18 | 179.6° | 179.9° |
| C82 | C81 | C83 | C84 | 74.3° | 60.4° |
| C82 | C81 | C83 | H103 | 165.1° | 59.7° |
| C82 | C81 | C83 | H104 | 46.2° | 179.6° |
| C81 | C82 | N18 | C85 | 167.5° | 177.3° |
| C81 | C82 | N18 | H106 | 12.5° | 2.2° |
| C82 | C81 | N17 | C77 | 64.1° | 153.5° |
| C83 | C81 | C82 | O20 | 1.3° | 98.9° |
| C81 | C83 | C84 | H103 | 120.6° | 120.0° |
| C81 | C83 | C84 | H104 | 120.6° | 120.0° |
| C81 | C83 | H103 | H104 | 118.2° | 120.0° |
| C81 | C83 | C84 | O21 | 29.5° | 5.8° |
| C81 | C83 | C84 | O22 | 149.9° | 174.3° |
| C83 | C81 | N17 | C77 | 59.2° | 86.8° |
| C83 | C81 | C82 | N18 | 178.3° | 81.1° |
| H102 | C81 | C82 | O20 | 117.7° | 140.5° |
| H102 | C81 | C83 | C84 | 44.7° | 179.2° |
| H102 | C81 | C83 | H103 | 75.9° | 60.8° |
| H102 | C81 | C83 | H104 | 165.3° | 59.2° |
| H102 | C81 | N17 | C77 | 177.5° | 33.8° |
| H102 | C81 | C82 | N18 | 62.6° | 39.4° |
| O20 | C82 | N18 | C85 | 12.2° | 2.8° |
| O20 | C82 | N18 | H106 | 167.8° | 177.8° |
| C84 | C83 | H103 | H104 | 118.1° | 120.0° |
| C83 | C84 | O21 | O22 | 179.4° | 180.0° |
| C83 | C84 | O22 | H105 | 179.4° | 180.0° |
| H103 | C83 | C84 | O21 | 91.0° | 125.8° |
| H103 | C83 | C84 | O22 | 89.5° | 54.3° |
| H104 | C83 | C84 | O21 | 150.1° | 114.2° |
| H104 | C83 | C84 | O22 | 29.3° | 65.7° |
| O21 | C84 | O22 | H105 | 0.0° | 0.0° |
| C85 | N18 | H106 | C82 | 180.0° | 179.4° |
| N18 | C85 | C86 | C87 | 122.8° | 119.9° |
| N18 | C85 | C86 | H107 | 119.6° | 120.2° |
| N18 | C85 | C87 | H107 | 118.8° | 119.8° |
| N18 | C85 | C86 | O23 | 24.1° | 19.9° |
| N18 | C85 | C86 | O24 | 59.3° | 160.0° |
| N18 | C85 | C87 | S1 | 55.5° | 167.5° |
| N18 | C85 | C87 | H108 | 65.2° | 72.5° |
| N18 | C85 | C87 | H109 | 176.2° | 47.4° |
| H106 | N18 | C85 | C86 | 63.9° | 61.9° |
| H106 | N18 | C85 | C87 | 58.4° | 58.3° |
| H106 | N18 | C85 | H107 | 176.9° | 177.9° |
| C86 | C85 | C87 | H107 | 117.6° | 120.2° |
| C85 | C86 | O23 | O24 | 78.7° | 179.9° |
| C86 | C85 | C87 | S1 | 179.0° | 47.4° |
| C86 | C85 | C87 | H108 | 58.3° | 167.4° |
| C86 | C85 | C87 | H109 | 60.2° | 72.6° |
| C85 | C86 | O24 | H110 | 90.0° | 180.0° |
| C86 | C85 | N18 | C82 | 116.1° | 117.5° |
| C87 | C85 | C86 | O23 | 146.9° | 99.9° |
| C87 | C85 | C86 | O24 | 177.9° | 80.2° |
| C85 | C87 | S1 | H108 | 120.7° | 120.0° |
| C85 | C87 | S1 | H109 | 120.7° | 120.1° |
| C85 | C87 | H108 | H109 | 117.8° | 120.0° |
| C85 | C87 | S1 | C2 | 54.7° | 163.9° |
| C87 | C85 | N18 | C82 | 121.6° | 122.3° |
| H107 | C85 | C86 | O23 | 95.4° | 140.1° |
| H107 | C85 | C86 | O24 | 60.3° | 39.8° |
| H107 | C85 | C87 | S1 | 63.4° | 72.8° |
| H107 | C85 | C87 | H108 | 175.9° | 47.2° |
| H107 | C85 | C87 | H109 | 57.4° | 167.2° |
| H107 | C85 | N18 | C82 | 3.1° | 2.7° |
| O23 | C86 | O24 | H110 | 90.0° | 0.1° |
| S1 | C87 | H108 | H109 | 117.8° | 119.9° |
| H108 | C87 | S1 | C2 | 175.4° | 43.8° |
| H109 | C87 | S1 | C2 | 66.0° | 76.1° |
| N1 | C1 | C2 | S1 | 73.8° | 170.1° |
