PRD_000779
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| N1 | C3 | sing | 1.47Å | 0.00Å | |
| N1 | H4 | sing | 0.97Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | C5 | sing | 1.53Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | O2 | doub | 1.21Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C5 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| C6 | C7 | sing | 1.53Å | 0.00Å | |
| C6 | H8 | sing | 1.09Å | 0.00Å | |
| C6 | H9 | sing | 1.09Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C7 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | N2 | sing | 1.47Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| C8 | H13 | sing | 1.09Å | 0.00Å | |
| N2 | H14 | sing | 1.01Å | 0.00Å | |
| N2 | H15 | sing | 1.01Å | 0.00Å | |
| N3 | C9 | sing | 1.46Å | 1.49Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C11 | sing | 1.47Å | 1.50Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| N5 | C20 | sing | 1.47Å | 1.49Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | C24 | sing | 1.51Å | 1.51Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | O5 | doub | 1.21Å | 1.23Å | |
| N6 | C25 | sing | 1.47Å | 1.46Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.52Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | O6 | doub | 1.22Å | 1.24Å | |
| C27 | S1 | sing | 1.81Å | 1.79Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| N7 | C28 | sing | 1.47Å | 1.47Å | |
| N7 | C31 | sing | 1.47Å | 1.48Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C32 | sing | 1.49Å | 1.53Å | |
| C28 | H41 | sing | 1.11Å | 1.10Å | |
| C29 | C30 | sing | 1.54Å | 1.53Å | |
| C29 | H42 | sing | 1.10Å | 1.10Å | |
| C29 | H43 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.54Å | 1.49Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.22Å | 1.23Å | |
| N8 | C33 | sing | 1.47Å | 1.44Å | |
| N8 | C36 | sing | 1.47Å | 1.48Å | |
| C33 | C34 | sing | 1.54Å | 1.56Å | |
| C33 | C37 | sing | 1.50Å | 1.54Å | |
| C33 | H48 | sing | 1.10Å | 1.10Å | |
| C34 | C35 | sing | 1.54Å | 1.46Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.48Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | O8 | doub | 1.21Å | 1.23Å | |
| N9 | C38 | sing | 1.46Å | 1.48Å | |
| N9 | H55 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C38 | C40 | sing | 1.53Å | 1.51Å | |
| C38 | H56 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.25Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | H59 | sing | 1.09Å | 1.10Å | |
| C41 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | O10 | doub | 1.21Å | 1.29Å | |
| C42 | O11 | sing | 1.34Å | 1.26Å | |
| O11 | H61 | sing | 0.97Å | 0.95Å | |
| N10 | C43 | sing | 1.47Å | 1.46Å | |
| N10 | H62 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.53Å | 1.51Å | |
| C43 | C53 | sing | 1.51Å | 1.50Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.51Å | 1.50Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.34Å | 1.36Å | Aromatic |
| C45 | C52 | sing | 1.46Å | 1.44Å | Aromatic |
| C46 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| C46 | H66 | sing | 1.08Å | 1.08Å | |
| N11 | C47 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | H67 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | doub | 1.39Å | 1.39Å | Aromatic |
| C47 | C52 | sing | 1.41Å | 1.41Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.36Å | Aromatic |
| C48 | H68 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| C49 | H69 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | sing | 1.37Å | 1.40Å | Aromatic |
| C50 | H70 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.40Å | 1.39Å | Aromatic |
| C51 | H71 | sing | 1.08Å | 1.08Å | |
| C53 | O12 | doub | 1.22Å | 1.21Å | |
| N12 | C54 | sing | 1.47Å | 1.47Å | |
| N12 | H72 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.53Å | 1.55Å | |
| C54 | C59 | sing | 1.51Å | 1.50Å | |
| C54 | H73 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.53Å | |
| C55 | H74 | sing | 1.09Å | 1.10Å | |
| C55 | H75 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | H76 | sing | 1.09Å | 1.10Å | |
| C56 | H77 | sing | 1.09Å | 1.10Å | |
| C57 | N13 | sing | 1.46Å | 1.46Å | |
| C57 | H78 | sing | 1.09Å | 1.10Å | |
| C57 | H79 | sing | 1.09Å | 1.10Å | |
| N13 | C58 | sing | 1.37Å | 1.33Å | |
| N13 | H80 | sing | 0.97Å | 1.00Å | |
| C58 | N14 | sing | 1.33Å | 1.33Å | |
| C58 | N15 | doub | 1.33Å | 1.33Å | |
| N14 | H81 | sing | 0.97Å | 1.00Å | |
| N14 | H82 | sing | 0.97Å | 1.00Å | |
| N15 | H83 | sing | 0.97Å | 1.00Å | |
| N15 | H84 | sing | 0.97Å | 1.00Å | |
| C59 | O13 | doub | 1.21Å | 1.22Å | |
| N16 | C60 | sing | 1.47Å | 1.47Å | |
| N16 | H85 | sing | 0.97Å | 1.00Å | |
| C60 | C61 | sing | 1.53Å | 1.53Å | |
| C60 | C70 | sing | 1.51Å | 1.54Å | |
| C60 | H86 | sing | 1.09Å | 1.10Å | |
| C61 | C62 | sing | 1.51Å | 1.54Å | |
| C61 | H87 | sing | 1.09Å | 1.10Å | |
| C61 | H88 | sing | 1.09Å | 1.10Å | |
| C62 | C63 | doub | 1.34Å | 1.35Å | Aromatic |
| C62 | C69 | sing | 1.46Å | 1.44Å | Aromatic |
| C63 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C63 | H89 | sing | 1.08Å | 1.08Å | |
| N17 | C64 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | H90 | sing | 0.97Å | 1.00Å | |
| C64 | C65 | doub | 1.39Å | 1.40Å | Aromatic |
| C64 | C69 | sing | 1.41Å | 1.40Å | Aromatic |
| C65 | C66 | sing | 1.38Å | 1.37Å | Aromatic |
| C65 | H91 | sing | 1.08Å | 1.08Å | |
| C66 | C67 | doub | 1.39Å | 1.39Å | Aromatic |
| C66 | H92 | sing | 1.08Å | 1.08Å | |
| C67 | C68 | sing | 1.37Å | 1.39Å | Aromatic |
| C67 | H93 | sing | 1.08Å | 1.08Å | |
| C68 | C69 | doub | 1.40Å | 1.41Å | Aromatic |
| C68 | H94 | sing | 1.08Å | 1.08Å | |
| C70 | O14 | doub | 1.21Å | 1.24Å | |
| N18 | C71 | sing | 1.47Å | 1.48Å | |
| N18 | H95 | sing | 0.97Å | 1.00Å | |
| C71 | C72 | sing | 1.53Å | 1.52Å | |
| C71 | C76 | sing | 1.51Å | 1.51Å | |
| C71 | H96 | sing | 1.09Å | 1.10Å | |
| C72 | C73 | sing | 1.53Å | 1.53Å | |
| C72 | H97 | sing | 1.09Å | 1.10Å | |
| C72 | H98 | sing | 1.09Å | 1.10Å | |
| C73 | C74 | sing | 1.53Å | 1.56Å | |
| C73 | C75 | sing | 1.53Å | 1.53Å | |
| C73 | H99 | sing | 1.09Å | 1.10Å | |
| C74 | H100 | sing | 1.09Å | 1.10Å | |
| C74 | H101 | sing | 1.09Å | 1.10Å | |
| C74 | H102 | sing | 1.09Å | 1.10Å | |
| C75 | H103 | sing | 1.09Å | 1.10Å | |
| C75 | H104 | sing | 1.09Å | 1.10Å | |
| C75 | H105 | sing | 1.09Å | 1.10Å | |
| C76 | O15 | doub | 1.21Å | 1.23Å | |
| N19 | C77 | sing | 1.47Å | 1.48Å | |
| N19 | H106 | sing | 0.97Å | 1.00Å | |
| C77 | C78 | sing | 1.51Å | 1.51Å | |
| C77 | C79 | sing | 1.53Å | 1.53Å | |
| C77 | H107 | sing | 1.09Å | 1.10Å | |
| C78 | O16 | doub | 1.21Å | 1.22Å | |
| C79 | S2 | sing | 1.81Å | 1.82Å | |
| C79 | H108 | sing | 1.09Å | 1.10Å | |
| C79 | H109 | sing | 1.09Å | 1.10Å | |
| N20 | C80 | sing | 1.46Å | 1.48Å | |
| N20 | H110 | sing | 0.97Å | 1.00Å | |
| C80 | C81 | sing | 1.51Å | 1.50Å | |
| C80 | C82 | sing | 1.53Å | 1.51Å | |
| C80 | H111 | sing | 1.09Å | 1.10Å | |
| C81 | O17 | doub | 1.21Å | 1.23Å | |
| C82 | C83 | sing | 1.51Å | 1.51Å | |
| C82 | H112 | sing | 1.09Å | 1.10Å | |
| C82 | H113 | sing | 1.09Å | 1.10Å | |
| C83 | O18 | doub | 1.21Å | 1.25Å | |
| C83 | O19 | sing | 1.34Å | 1.24Å | |
| O19 | H114 | sing | 0.97Å | 0.95Å | |
| N21 | C84 | sing | 1.46Å | 1.48Å | |
| N21 | H115 | sing | 0.97Å | 1.00Å | |
| C84 | C85 | sing | 1.53Å | 1.53Å | |
| C84 | C89 | sing | 1.51Å | 1.51Å | |
| C84 | H116 | sing | 1.09Å | 1.10Å | |
| C85 | C86 | sing | 1.53Å | 1.53Å | |
| C85 | H117 | sing | 1.09Å | 1.10Å | |
| C85 | H118 | sing | 1.09Å | 1.10Å | |
| C86 | C87 | sing | 1.53Å | 1.53Å | |
| C86 | C88 | sing | 1.53Å | 1.53Å | |
| C86 | H119 | sing | 1.09Å | 1.10Å | |
| C87 | H120 | sing | 1.09Å | 1.10Å | |
| C87 | H121 | sing | 1.09Å | 1.10Å | |
| C87 | H122 | sing | 1.09Å | 1.10Å | |
| C88 | H123 | sing | 1.09Å | 1.10Å | |
| C88 | H124 | sing | 1.09Å | 1.10Å | |
| C88 | H125 | sing | 1.09Å | 1.10Å | |
| C89 | O20 | doub | 1.21Å | 1.25Å | |
| N22 | H126 | sing | 0.97Å | 1.00Å | |
| N22 | H127 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 0.00Å | |
| C4 | N3 | sing | 1.35Å | 41.82Å | |
| C10 | N4 | sing | 1.35Å | 1.33Å | |
| C12 | N5 | sing | 1.35Å | 1.33Å | |
| C24 | N6 | sing | 1.35Å | 1.33Å | |
| C26 | N7 | sing | 1.35Å | 1.34Å | |
| S1 | S2 | sing | 2.05Å | 2.07Å | |
| C32 | N8 | sing | 1.34Å | 1.34Å | |
| C37 | N9 | sing | 1.36Å | 1.33Å | |
| C39 | N10 | sing | 1.35Å | 1.33Å | |
| C53 | N12 | sing | 1.35Å | 1.36Å | |
| C59 | N16 | sing | 1.35Å | 1.34Å | |
| C70 | N18 | sing | 1.35Å | 1.35Å | |
| C76 | N19 | sing | 1.35Å | 1.36Å | |
| C78 | N20 | sing | 1.35Å | 1.33Å | |
| C81 | N21 | sing | 1.35Å | 1.33Å | |
| C89 | N22 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.1° |
| C1 | C2 | H1 | 90.0° | 109.5° |
| C1 | C2 | H2 | 90.0° | 109.4° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| C2 | C1 | N1 | 90.0° | 120.0° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| H1 | C2 | H3 | 90.0° | 109.5° |
| H2 | C2 | H3 | 90.0° | 109.5° |
| C3 | N1 | H4 | 90.0° | 120.0° |
| N1 | C3 | C4 | 90.0° | 109.5° |
| N1 | C3 | C5 | 90.0° | 109.4° |
| N1 | C3 | H5 | 90.0° | 109.5° |
| C3 | N1 | C1 | 90.0° | 120.0° |
| H4 | N1 | C1 | 90.0° | 120.1° |
| C4 | C3 | C5 | 90.0° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.6° |
| C3 | C4 | O2 | 90.0° | 120.0° |
| C3 | C4 | N3 | 90.0° | 119.9° |
| C5 | C3 | H5 | 90.0° | 109.5° |
| C3 | C5 | C6 | 90.0° | 109.5° |
| C3 | C5 | H6 | 90.0° | 109.4° |
| C3 | C5 | H7 | 90.0° | 109.5° |
| O2 | C4 | N3 | 90.0° | 120.0° |
| C6 | C5 | H6 | 90.0° | 109.5° |
| C6 | C5 | H7 | 90.0° | 109.5° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C5 | C6 | H8 | 90.0° | 109.5° |
| C5 | C6 | H9 | 90.0° | 109.5° |
| H6 | C5 | H7 | 90.0° | 109.5° |
| C7 | C6 | H8 | 90.0° | 109.5° |
| C7 | C6 | H9 | 90.0° | 109.5° |
| C6 | C7 | C8 | 90.0° | 109.4° |
| C6 | C7 | H10 | 90.0° | 109.5° |
| C6 | C7 | H11 | 90.0° | 109.5° |
| H8 | C6 | H9 | 90.0° | 109.5° |
| C8 | C7 | H10 | 90.0° | 109.5° |
| C8 | C7 | H11 | 90.0° | 109.5° |
| C7 | C8 | N2 | 90.0° | 109.5° |
| C7 | C8 | H12 | 90.0° | 109.5° |
| C7 | C8 | H13 | 90.0° | 109.5° |
| H10 | C7 | H11 | 90.0° | 109.5° |
| N2 | C8 | H12 | 90.0° | 109.4° |
| N2 | C8 | H13 | 90.0° | 109.4° |
| C8 | N2 | H14 | 90.0° | 111.0° |
| C8 | N2 | H15 | 90.0° | 111.0° |
| H12 | C8 | H13 | 90.0° | 109.5° |
| H14 | N2 | H15 | 90.0° | 111.0° |
| C9 | N3 | H16 | 164.1° | 120.0° |
| N3 | C9 | C10 | 113.6° | 109.5° |
| N3 | C9 | H17 | 108.4° | 109.5° |
| N3 | C9 | H18 | 108.5° | 109.5° |
| C9 | N3 | C4 | 31.9° | 120.0° |
| H16 | N3 | C4 | 164.1° | 120.0° |
| C10 | C9 | H17 | 108.4° | 109.5° |
| C10 | C9 | H18 | 108.4° | 109.4° |
| C9 | C10 | O3 | 120.2° | 120.0° |
| C9 | C10 | N4 | 119.6° | 120.0° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| O3 | C10 | N4 | 118.6° | 120.0° |
| C11 | N4 | H19 | 117.5° | 120.0° |
| N4 | C11 | C12 | 109.3° | 109.5° |
| N4 | C11 | C13 | 110.8° | 109.4° |
| N4 | C11 | H20 | 109.2° | 109.4° |
| C11 | N4 | C10 | 125.0° | 120.0° |
| H19 | N4 | C10 | 117.5° | 119.9° |
| C12 | C11 | C13 | 109.9° | 109.5° |
| C12 | C11 | H20 | 108.8° | 109.5° |
| C11 | C12 | O4 | 121.2° | 120.0° |
| C11 | C12 | N5 | 112.8° | 120.0° |
| C13 | C11 | H20 | 108.7° | 109.4° |
| C11 | C13 | C14 | 113.8° | 109.5° |
| C11 | C13 | H21 | 108.4° | 109.5° |
| C11 | C13 | H22 | 108.3° | 109.5° |
| O4 | C12 | N5 | 125.9° | 120.0° |
| C14 | C13 | H21 | 108.4° | 109.4° |
| C14 | C13 | H22 | 108.4° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C13 | C14 | C16 | 120.7° | 120.0° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C15 | C14 | C16 | 118.5° | 120.0° |
| C14 | C15 | C17 | 120.8° | 120.0° |
| C14 | C15 | H23 | 119.6° | 119.9° |
| C14 | C16 | C18 | 120.3° | 120.0° |
| C14 | C16 | H24 | 119.8° | 120.0° |
| C17 | C15 | H23 | 119.6° | 120.1° |
| C15 | C17 | C19 | 120.6° | 120.0° |
| C15 | C17 | H25 | 119.7° | 120.0° |
| C18 | C16 | H24 | 119.8° | 120.0° |
| C16 | C18 | C19 | 120.0° | 120.0° |
| C16 | C18 | H26 | 120.0° | 120.0° |
| C19 | C17 | H25 | 119.7° | 120.0° |
| C17 | C19 | C18 | 119.8° | 120.0° |
| C17 | C19 | H27 | 120.1° | 120.0° |
| C19 | C18 | H26 | 120.0° | 120.0° |
| C18 | C19 | H27 | 120.1° | 120.0° |
| C20 | N5 | H28 | 118.7° | 120.0° |
| N5 | C20 | C21 | 111.6° | 109.5° |
| N5 | C20 | C24 | 106.2° | 109.4° |
| N5 | C20 | H29 | 110.0° | 109.5° |
| C20 | N5 | C12 | 122.6° | 120.0° |
| H28 | N5 | C12 | 118.7° | 120.0° |
| C21 | C20 | C24 | 110.5° | 109.5° |
| C21 | C20 | H29 | 109.0° | 109.5° |
| C20 | C21 | C22 | 110.3° | 109.5° |
| C20 | C21 | C23 | 111.2° | 109.5° |
| C20 | C21 | H30 | 107.8° | 109.4° |
| C24 | C20 | H29 | 109.6° | 109.5° |
| C20 | C24 | O5 | 119.4° | 120.0° |
| C20 | C24 | N6 | 116.5° | 120.0° |
| C22 | C21 | C23 | 111.3° | 109.5° |
| C22 | C21 | H30 | 108.2° | 109.4° |
| C21 | C22 | H31 | 109.5° | 109.5° |
| C21 | C22 | H32 | 109.4° | 109.5° |
| C21 | C22 | H33 | 109.5° | 109.5° |
| C23 | C21 | H30 | 107.9° | 109.5° |
| C21 | C23 | H34 | 109.5° | 109.5° |
| C21 | C23 | H35 | 109.4° | 109.5° |
| C21 | C23 | H36 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H33 | 109.5° | 109.4° |
| H32 | C22 | H33 | 109.5° | 109.4° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| H34 | C23 | H36 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.4° |
| O5 | C24 | N6 | 124.2° | 120.0° |
| C25 | N6 | H37 | 119.0° | 120.0° |
| N6 | C25 | C26 | 110.2° | 109.5° |
| N6 | C25 | C27 | 108.3° | 109.1° |
| N6 | C25 | H38 | 110.8° | 109.5° |
| C25 | N6 | C24 | 122.0° | 120.0° |
| H37 | N6 | C24 | 119.0° | 120.0° |
| C26 | C25 | C27 | 107.8° | 109.9° |
| C26 | C25 | H38 | 109.8° | 109.5° |
| C25 | C26 | O6 | 118.1° | 120.0° |
| C25 | C26 | N7 | 118.2° | 120.5° |
| C27 | C25 | H38 | 110.0° | 109.4° |
| C25 | C27 | S1 | 114.3° | 109.5° |
| C25 | C27 | H39 | 108.3° | 109.3° |
| C25 | C27 | H40 | 108.2° | 109.9° |
| O6 | C26 | N7 | 123.6° | 119.6° |
| S1 | C27 | H39 | 108.2° | 109.4° |
| S1 | C27 | H40 | 108.3° | 109.5° |
| C27 | S1 | S2 | 107.5° | 103.1° |
| H39 | C27 | H40 | 109.5° | 109.3° |
| C28 | N7 | C31 | 111.4° | 108.0° |
| N7 | C28 | C29 | 103.2° | 106.8° |
| N7 | C28 | C32 | 110.7° | 112.3° |
| N7 | C28 | H41 | 110.4° | 107.2° |
| C28 | N7 | C26 | 120.3° | 125.9° |
| N7 | C31 | C30 | 104.4° | 107.4° |
| N7 | C31 | H46 | 110.7° | 109.9° |
| N7 | C31 | H47 | 110.7° | 110.1° |
| C31 | N7 | C26 | 128.2° | 126.1° |
| C29 | C28 | C32 | 112.9° | 113.8° |
| C29 | C28 | H41 | 109.9° | 107.9° |
| C28 | C29 | C30 | 103.5° | 106.0° |
| C28 | C29 | H42 | 110.9° | 109.4° |
| C28 | C29 | H43 | 110.9° | 111.3° |
| C32 | C28 | H41 | 109.6° | 108.6° |
| C28 | C32 | O7 | 120.8° | 116.4° |
| C28 | C32 | N8 | 118.0° | 127.8° |
| C30 | C29 | H42 | 110.9° | 109.3° |
| C30 | C29 | H43 | 111.0° | 111.3° |
| C29 | C30 | C31 | 105.6° | 105.5° |
| C29 | C30 | H44 | 110.4° | 110.1° |
| C29 | C30 | H45 | 110.4° | 110.5° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| C31 | C30 | H44 | 110.4° | 110.0° |
| C31 | C30 | H45 | 110.4° | 110.4° |
| C30 | C31 | H46 | 110.7° | 109.9° |
| C30 | C31 | H47 | 110.7° | 109.8° |
| H44 | C30 | H45 | 109.5° | 110.2° |
| H46 | C31 | H47 | 109.5° | 109.9° |
| O7 | C32 | N8 | 121.2° | 115.7° |
| C33 | N8 | C36 | 113.3° | 109.1° |
| N8 | C33 | C34 | 104.0° | 109.4° |
| N8 | C33 | C37 | 113.0° | 111.6° |
| N8 | C33 | H48 | 110.0° | 108.3° |
| C33 | N8 | C32 | 120.3° | 123.8° |
| N8 | C36 | C35 | 101.9° | 108.9° |
| N8 | C36 | H53 | 111.3° | 110.0° |
| N8 | C36 | H54 | 111.4° | 110.0° |
| C36 | N8 | C32 | 125.1° | 127.1° |
| C34 | C33 | C37 | 112.5° | 110.1° |
| C34 | C33 | H48 | 108.5° | 108.6° |
| C33 | C34 | C35 | 105.6° | 105.7° |
| C33 | C34 | H49 | 110.4° | 110.3° |
| C33 | C34 | H50 | 110.4° | 110.2° |
| C37 | C33 | H48 | 108.7° | 108.9° |
| C33 | C37 | O8 | 119.5° | 119.8° |
| C33 | C37 | N9 | 117.0° | 120.5° |
| C35 | C34 | H49 | 110.4° | 110.6° |
| C35 | C34 | H50 | 110.4° | 110.3° |
| C34 | C35 | C36 | 111.2° | 106.7° |
| C34 | C35 | H51 | 109.0° | 110.1° |
| C34 | C35 | H52 | 109.0° | 110.3° |
| H49 | C34 | H50 | 109.5° | 109.7° |
| C36 | C35 | H51 | 109.1° | 109.9° |
| C36 | C35 | H52 | 109.0° | 110.1° |
| C35 | C36 | H53 | 111.3° | 109.6° |
| C35 | C36 | H54 | 111.3° | 108.7° |
| H51 | C35 | H52 | 109.5° | 109.7° |
| H53 | C36 | H54 | 109.5° | 109.6° |
| O8 | C37 | N9 | 123.5° | 119.7° |
| C38 | N9 | H55 | 120.5° | 121.1° |
| N9 | C38 | C39 | 113.8° | 111.5° |
| N9 | C38 | C40 | 111.6° | 109.2° |
| N9 | C38 | H56 | 107.3° | 109.4° |
| C38 | N9 | C37 | 119.0° | 118.3° |
| H55 | N9 | C37 | 120.5° | 120.6° |
| C39 | C38 | C40 | 110.1° | 109.0° |
| C39 | C38 | H56 | 106.9° | 108.9° |
| C38 | C39 | O9 | 118.4° | 121.0° |
| C38 | C39 | N10 | 117.4° | 117.4° |
| C40 | C38 | H56 | 106.9° | 108.9° |
| C38 | C40 | C41 | 110.9° | 109.5° |
| C38 | C40 | H57 | 109.1° | 109.5° |
| C38 | C40 | H58 | 109.1° | 109.5° |
| O9 | C39 | N10 | 124.1° | 121.6° |
| C41 | C40 | H57 | 109.1° | 109.4° |
| C41 | C40 | H58 | 109.1° | 109.4° |
| C40 | C41 | C42 | 115.1° | 109.5° |
| C40 | C41 | H59 | 108.1° | 109.4° |
| C40 | C41 | H60 | 108.1° | 109.5° |
| H57 | C40 | H58 | 109.5° | 109.5° |
| C42 | C41 | H59 | 108.1° | 109.5° |
| C42 | C41 | H60 | 108.1° | 109.5° |
| C41 | C42 | O10 | 122.9° | 120.0° |
| C41 | C42 | O11 | 112.9° | 120.0° |
| H59 | C41 | H60 | 109.4° | 109.5° |
| O10 | C42 | O11 | 124.3° | 120.0° |
| C42 | O11 | H61 | 109.5° | 117.0° |
| C43 | N10 | H62 | 119.0° | 119.3° |
| N10 | C43 | C44 | 110.7° | 109.2° |
| N10 | C43 | C53 | 114.1° | 107.7° |
| N10 | C43 | H63 | 107.3° | 110.0° |
| C43 | N10 | C39 | 122.1° | 121.2° |
| H62 | N10 | C39 | 119.0° | 119.5° |
| C44 | C43 | C53 | 110.7° | 110.1° |
| C44 | C43 | H63 | 106.7° | 110.0° |
| C43 | C44 | C45 | 113.3° | 109.5° |
| C43 | C44 | H64 | 108.5° | 109.5° |
| C43 | C44 | H65 | 108.5° | 109.5° |
| C53 | C43 | H63 | 106.8° | 110.0° |
| C43 | C53 | O12 | 119.6° | 118.9° |
| C43 | C53 | N12 | 118.5° | 121.5° |
| C45 | C44 | H64 | 108.5° | 109.5° |
| C45 | C44 | H65 | 108.5° | 109.5° |
| C44 | C45 | C46 | 127.5° | 126.5° |
| C44 | C45 | C52 | 126.3° | 126.5° |
| H64 | C44 | H65 | 109.5° | 109.4° |
| C46 | C45 | C52 | 106.1° | 107.0° |
| C45 | C46 | N11 | 110.9° | 110.0° |
| C45 | C46 | H66 | 124.6° | 125.0° |
| C45 | C52 | C47 | 107.2° | 106.0° |
| C45 | C52 | C51 | 133.2° | 134.0° |
| N11 | C46 | H66 | 124.6° | 125.0° |
| C46 | N11 | C47 | 108.5° | 109.8° |
| C46 | N11 | H67 | 125.8° | 125.1° |
| C47 | N11 | H67 | 125.7° | 125.1° |
| N11 | C47 | C48 | 130.4° | 133.5° |
| N11 | C47 | C52 | 107.3° | 107.2° |
| C48 | C47 | C52 | 122.3° | 119.3° |
| C47 | C48 | C49 | 116.7° | 119.8° |
| C47 | C48 | H68 | 121.7° | 120.1° |
| C47 | C52 | C51 | 119.5° | 119.9° |
| C49 | C48 | H68 | 121.7° | 120.1° |
| C48 | C49 | C50 | 123.0° | 120.7° |
| C48 | C49 | H69 | 118.5° | 119.7° |
| C50 | C49 | H69 | 118.5° | 119.6° |
| C49 | C50 | C51 | 120.7° | 120.5° |
| C49 | C50 | H70 | 119.6° | 119.8° |
| C51 | C50 | H70 | 119.7° | 119.7° |
| C50 | C51 | C52 | 117.7° | 119.7° |
| C50 | C51 | H71 | 121.1° | 120.1° |
| C52 | C51 | H71 | 121.1° | 120.1° |
| O12 | C53 | N12 | 121.9° | 119.6° |
| C54 | N12 | H72 | 119.7° | 119.9° |
| N12 | C54 | C55 | 110.0° | 109.6° |
| N12 | C54 | C59 | 114.1° | 109.1° |
| N12 | C54 | H73 | 108.3° | 109.7° |
| C54 | N12 | C53 | 120.5° | 117.8° |
| H72 | N12 | C53 | 119.8° | 122.3° |
| C55 | C54 | C59 | 109.1° | 109.4° |
| C55 | C54 | H73 | 107.3° | 109.6° |
| C54 | C55 | C56 | 112.4° | 109.5° |
| C54 | C55 | H74 | 108.8° | 109.5° |
| C54 | C55 | H75 | 108.7° | 109.5° |
| C59 | C54 | H73 | 107.8° | 109.4° |
| C54 | C59 | O13 | 119.0° | 119.8° |
| C54 | C59 | N16 | 116.6° | 119.7° |
| C56 | C55 | H74 | 108.7° | 109.5° |
| C56 | C55 | H75 | 108.7° | 109.5° |
| C55 | C56 | C57 | 114.9° | 109.5° |
| C55 | C56 | H76 | 108.1° | 109.5° |
| C55 | C56 | H77 | 108.1° | 109.5° |
| H74 | C55 | H75 | 109.5° | 109.5° |
| C57 | C56 | H76 | 108.1° | 109.4° |
| C57 | C56 | H77 | 108.1° | 109.4° |
| C56 | C57 | N13 | 113.6° | 109.5° |
| C56 | C57 | H78 | 108.4° | 109.5° |
| C56 | C57 | H79 | 108.5° | 109.5° |
| H76 | C56 | H77 | 109.5° | 109.5° |
| N13 | C57 | H78 | 108.4° | 109.5° |
| N13 | C57 | H79 | 108.4° | 109.5° |
| C57 | N13 | C58 | 123.7° | 120.0° |
| C57 | N13 | H80 | 118.1° | 120.0° |
| H78 | C57 | H79 | 109.4° | 109.5° |
| C58 | N13 | H80 | 118.1° | 119.9° |
| N13 | C58 | N14 | 118.5° | 120.0° |
| N13 | C58 | N15 | 122.2° | 120.0° |
| N14 | C58 | N15 | 119.3° | 120.0° |
| C58 | N14 | H81 | 120.0° | 120.0° |
| C58 | N14 | H82 | 120.0° | 120.0° |
| C58 | N15 | H83 | 120.0° | 120.0° |
| C58 | N15 | H84 | 120.0° | 120.1° |
| H81 | N14 | H82 | 120.0° | 120.0° |
| H83 | N15 | H84 | 120.0° | 119.9° |
| O13 | C59 | N16 | 124.3° | 120.5° |
| C60 | N16 | H85 | 119.7° | 120.7° |
| N16 | C60 | C61 | 110.8° | 109.1° |
| N16 | C60 | C70 | 111.1° | 109.3° |
| N16 | C60 | H86 | 109.0° | 110.0° |
| C60 | N16 | C59 | 120.6° | 118.8° |
| H85 | N16 | C59 | 119.7° | 120.4° |
| C61 | C60 | C70 | 109.5° | 109.2° |
| C61 | C60 | H86 | 108.2° | 109.6° |
| C60 | C61 | C62 | 112.5° | 109.5° |
| C60 | C61 | H87 | 108.7° | 109.5° |
| C60 | C61 | H88 | 108.7° | 109.5° |
| C70 | C60 | H86 | 108.1° | 109.7° |
| C60 | C70 | O14 | 119.7° | 119.8° |
| C60 | C70 | N18 | 115.4° | 119.9° |
| C62 | C61 | H87 | 108.7° | 109.4° |
| C62 | C61 | H88 | 108.7° | 109.5° |
| C61 | C62 | C63 | 127.6° | 126.5° |
| C61 | C62 | C69 | 126.2° | 126.5° |
| H87 | C61 | H88 | 109.5° | 109.5° |
| C63 | C62 | C69 | 106.2° | 107.0° |
| C62 | C63 | N17 | 111.2° | 109.9° |
| C62 | C63 | H89 | 124.5° | 125.0° |
| C62 | C69 | C64 | 106.9° | 106.0° |
| C62 | C69 | C68 | 133.9° | 134.0° |
| N17 | C63 | H89 | 124.4° | 125.1° |
| C63 | N17 | C64 | 107.6° | 109.9° |
| C63 | N17 | H90 | 126.2° | 125.0° |
| C64 | N17 | H90 | 126.2° | 125.0° |
| N17 | C64 | C65 | 129.4° | 133.6° |
| N17 | C64 | C69 | 108.2° | 107.1° |
| C65 | C64 | C69 | 122.4° | 119.3° |
| C64 | C65 | C66 | 117.0° | 119.8° |
| C64 | C65 | H91 | 121.5° | 120.1° |
| C64 | C69 | C68 | 119.2° | 119.9° |
| C66 | C65 | H91 | 121.5° | 120.1° |
| C65 | C66 | C67 | 122.3° | 120.7° |
| C65 | C66 | H92 | 118.8° | 119.7° |
| C67 | C66 | H92 | 118.8° | 119.7° |
| C66 | C67 | C68 | 120.8° | 120.6° |
| C66 | C67 | H93 | 119.6° | 119.7° |
| C68 | C67 | H93 | 119.6° | 119.7° |
| C67 | C68 | C69 | 118.3° | 119.7° |
| C67 | C68 | H94 | 120.9° | 120.1° |
| C69 | C68 | H94 | 120.9° | 120.1° |
| O14 | C70 | N18 | 124.5° | 120.3° |
| C71 | N18 | H95 | 119.6° | 120.3° |
| N18 | C71 | C72 | 109.4° | 109.4° |
| N18 | C71 | C76 | 111.7° | 108.9° |
| N18 | C71 | H96 | 108.3° | 109.9° |
| C71 | N18 | C70 | 120.7° | 118.5° |
| H95 | N18 | C70 | 119.6° | 121.2° |
| C72 | C71 | C76 | 111.4° | 109.5° |
| C72 | C71 | H96 | 107.8° | 109.6° |
| C71 | C72 | C73 | 115.7° | 109.5° |
| C71 | C72 | H97 | 107.9° | 109.5° |
| C71 | C72 | H98 | 107.9° | 109.4° |
| C76 | C71 | H96 | 108.0° | 109.6° |
| C71 | C76 | O15 | 124.3° | 120.1° |
| C71 | C76 | N19 | 114.4° | 119.5° |
| C73 | C72 | H97 | 107.9° | 109.5° |
| C73 | C72 | H98 | 107.9° | 109.5° |
| C72 | C73 | C74 | 112.1° | 109.4° |
| C72 | C73 | C75 | 110.9° | 109.5° |
| C72 | C73 | H99 | 107.5° | 109.4° |
| H97 | C72 | H98 | 109.5° | 109.4° |
| C74 | C73 | C75 | 111.2° | 109.5° |
| C74 | C73 | H99 | 107.2° | 109.5° |
| C73 | C74 | H100 | 109.5° | 109.5° |
| C73 | C74 | H101 | 109.5° | 109.5° |
| C73 | C74 | H102 | 109.5° | 109.4° |
| C75 | C73 | H99 | 107.6° | 109.5° |
| C73 | C75 | H103 | 109.5° | 109.5° |
| C73 | C75 | H104 | 109.5° | 109.4° |
| C73 | C75 | H105 | 109.4° | 109.5° |
| H100 | C74 | H101 | 109.5° | 109.5° |
| H100 | C74 | H102 | 109.4° | 109.4° |
| H101 | C74 | H102 | 109.5° | 109.5° |
| H103 | C75 | H104 | 109.5° | 109.5° |
| H103 | C75 | H105 | 109.5° | 109.5° |
| H104 | C75 | H105 | 109.5° | 109.4° |
| O15 | C76 | N19 | 121.2° | 120.4° |
| C77 | N19 | H106 | 121.2° | 120.5° |
| N19 | C77 | C78 | 112.4° | 109.5° |
| N19 | C77 | C79 | 106.5° | 109.0° |
| N19 | C77 | H107 | 109.8° | 109.9° |
| C77 | N19 | C76 | 117.7° | 118.9° |
| H106 | N19 | C76 | 121.2° | 120.6° |
| C78 | C77 | C79 | 109.8° | 109.4° |
| C78 | C77 | H107 | 109.2° | 109.6° |
| C77 | C78 | O16 | 120.4° | 120.0° |
| C77 | C78 | N20 | 117.2° | 120.0° |
| C79 | C77 | H107 | 109.1° | 109.4° |
| C77 | C79 | S2 | 114.2° | 109.5° |
| C77 | C79 | H108 | 108.3° | 109.6° |
| C77 | C79 | H109 | 108.3° | 109.6° |
| O16 | C78 | N20 | 122.4° | 120.0° |
| S2 | C79 | H108 | 108.3° | 109.3° |
| S2 | C79 | H109 | 108.3° | 109.4° |
| C79 | S2 | S1 | 103.1° | 103.1° |
| H108 | C79 | H109 | 109.5° | 109.5° |
| C80 | N20 | H110 | 119.2° | 120.0° |
| N20 | C80 | C81 | 112.4° | 109.5° |
| N20 | C80 | C82 | 112.4° | 109.5° |
| N20 | C80 | H111 | 108.7° | 109.5° |
| C80 | N20 | C78 | 121.7° | 120.0° |
| H110 | N20 | C78 | 119.2° | 120.0° |
| C81 | C80 | C82 | 106.7° | 109.4° |
| C81 | C80 | H111 | 108.4° | 109.4° |
| C80 | C81 | O17 | 121.3° | 120.0° |
| C80 | C81 | N21 | 121.9° | 120.0° |
| C82 | C80 | H111 | 108.2° | 109.5° |
| C80 | C82 | C83 | 110.6° | 109.4° |
| C80 | C82 | H112 | 109.2° | 109.5° |
| C80 | C82 | H113 | 109.2° | 109.5° |
| O17 | C81 | N21 | 116.4° | 120.0° |
| C83 | C82 | H112 | 109.2° | 109.5° |
| C83 | C82 | H113 | 109.2° | 109.4° |
| C82 | C83 | O18 | 119.2° | 120.0° |
| C82 | C83 | O19 | 116.1° | 119.9° |
| H112 | C82 | H113 | 109.5° | 109.5° |
| O18 | C83 | O19 | 124.7° | 120.0° |
| C83 | O19 | H114 | 109.5° | 117.0° |
| C84 | N21 | H115 | 117.2° | 120.0° |
| N21 | C84 | C85 | 110.1° | 109.5° |
| N21 | C84 | C89 | 108.8° | 109.5° |
| N21 | C84 | H116 | 109.1° | 109.5° |
| C84 | N21 | C81 | 125.6° | 120.0° |
| H115 | N21 | C81 | 117.2° | 119.9° |
| C85 | C84 | C89 | 111.3° | 109.5° |
| C85 | C84 | H116 | 108.6° | 109.5° |
| C84 | C85 | C86 | 117.2° | 109.5° |
| C84 | C85 | H117 | 107.5° | 109.5° |
| C84 | C85 | H118 | 107.5° | 109.5° |
| C89 | C84 | H116 | 108.7° | 109.5° |
| C84 | C89 | O20 | 119.8° | 120.0° |
| C84 | C89 | N22 | 124.2° | 120.0° |
| C86 | C85 | H117 | 107.5° | 109.4° |
| C86 | C85 | H118 | 107.5° | 109.4° |
| C85 | C86 | C87 | 112.3° | 109.5° |
| C85 | C86 | C88 | 111.0° | 109.5° |
| C85 | C86 | H119 | 107.6° | 109.5° |
| H117 | C85 | H118 | 109.5° | 109.5° |
| C87 | C86 | C88 | 110.5° | 109.5° |
| C87 | C86 | H119 | 107.7° | 109.5° |
| C86 | C87 | H120 | 109.5° | 109.5° |
| C86 | C87 | H121 | 109.4° | 109.5° |
| C86 | C87 | H122 | 109.5° | 109.5° |
| C88 | C86 | H119 | 107.6° | 109.4° |
| C86 | C88 | H123 | 109.5° | 109.5° |
| C86 | C88 | H124 | 109.5° | 109.5° |
| C86 | C88 | H125 | 109.4° | 109.4° |
| H120 | C87 | H121 | 109.5° | 109.4° |
| H120 | C87 | H122 | 109.5° | 109.4° |
| H121 | C87 | H122 | 109.5° | 109.5° |
| H123 | C88 | H124 | 109.5° | 109.4° |
| H123 | C88 | H125 | 109.5° | 109.5° |
| H124 | C88 | H125 | 109.5° | 109.5° |
| O20 | C89 | N22 | 116.0° | 120.1° |
| H126 | N22 | H127 | 120.0° | 120.0° |
| H126 | N22 | C89 | 120.0° | 120.1° |
| H127 | N22 | C89 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 90.0° | 179.7° |
| O1 | C1 | C2 | H1 | 90.0° | 0.0° |
| O1 | C1 | C2 | H2 | 90.0° | 120.0° |
| O1 | C1 | C2 | H3 | 90.0° | 120.0° |
| O1 | C1 | N1 | C3 | 90.0° | 0.0° |
| O1 | C1 | N1 | H4 | 90.0° | 180.0° |
| C1 | C2 | H1 | H2 | 90.0° | 119.9° |
| C1 | C2 | H1 | H3 | 90.0° | 120.0° |
| C1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C2 | C1 | N1 | C3 | 90.0° | 179.7° |
| C2 | C1 | N1 | H4 | 90.0° | 0.3° |
| H1 | C2 | H2 | H3 | 90.0° | 120.0° |
| H1 | C2 | C1 | N1 | 90.0° | 179.7° |
| H2 | C2 | C1 | N1 | 90.0° | 59.8° |
| H3 | C2 | C1 | N1 | 90.0° | 60.3° |
| C3 | N1 | H4 | C1 | 90.0° | 180.0° |
| N1 | C3 | C4 | C5 | 90.0° | 119.9° |
| N1 | C3 | C4 | H5 | 90.0° | 120.0° |
| N1 | C3 | C5 | H5 | 90.0° | 119.9° |
| N1 | C3 | C4 | O2 | 90.0° | 20.0° |
| N1 | C3 | C5 | C6 | 90.0° | 65.0° |
| N1 | C3 | C5 | H6 | 90.0° | 175.0° |
| N1 | C3 | C5 | H7 | 90.0° | 55.0° |
| N1 | C3 | C4 | N3 | 90.0° | 160.0° |
| H4 | N1 | C3 | C4 | 90.0° | 120.0° |
| H4 | N1 | C3 | C5 | 90.0° | 120.0° |
| H4 | N1 | C3 | H5 | 90.0° | 0.1° |
| C4 | C3 | C5 | H5 | 90.0° | 120.1° |
| C3 | C4 | O2 | N3 | 90.0° | 180.0° |
| C4 | C3 | C5 | C6 | 90.0° | 175.0° |
| C4 | C3 | C5 | H6 | 90.0° | 55.1° |
| C4 | C3 | C5 | H7 | 90.0° | 65.0° |
| C3 | C4 | N3 | C9 | 90.0° | 180.0° |
| C3 | C4 | N3 | H16 | 90.0° | 0.0° |
| C4 | C3 | N1 | C1 | 90.0° | 60.0° |
| C5 | C3 | C4 | O2 | 90.0° | 100.0° |
| C3 | C5 | C6 | H6 | 90.0° | 120.0° |
| C3 | C5 | C6 | H7 | 90.0° | 120.0° |
| C3 | C5 | H6 | H7 | 90.0° | 120.0° |
| C3 | C5 | C6 | C7 | 90.0° | 180.0° |
| C3 | C5 | C6 | H8 | 90.0° | 60.0° |
| C3 | C5 | C6 | H9 | 90.0° | 60.0° |
| C5 | C3 | N1 | C1 | 90.0° | 60.0° |
| C5 | C3 | C4 | N3 | 90.0° | 80.1° |
| H5 | C3 | C4 | O2 | 90.0° | 140.0° |
| H5 | C3 | C5 | C6 | 90.0° | 54.9° |
| H5 | C3 | C5 | H6 | 90.0° | 65.0° |
| H5 | C3 | C5 | H7 | 90.0° | 174.9° |
| H5 | C3 | N1 | C1 | 90.0° | 179.9° |
| H5 | C3 | C4 | N3 | 90.0° | 40.0° |
| O2 | C4 | N3 | C9 | 90.0° | 0.0° |
| O2 | C4 | N3 | H16 | 90.0° | 180.0° |
| C6 | C5 | H6 | H7 | 90.0° | 120.0° |
| C5 | C6 | C7 | H8 | 90.0° | 120.0° |
| C5 | C6 | C7 | H9 | 90.0° | 120.0° |
| C5 | C6 | H8 | H9 | 90.0° | 120.0° |
| C5 | C6 | C7 | C8 | 90.0° | 180.0° |
| C5 | C6 | C7 | H10 | 90.0° | 60.0° |
| C5 | C6 | C7 | H11 | 90.0° | 60.0° |
| H6 | C5 | C6 | C7 | 90.0° | 60.0° |
| H6 | C5 | C6 | H8 | 90.0° | 180.0° |
| H6 | C5 | C6 | H9 | 90.0° | 60.0° |
| H7 | C5 | C6 | C7 | 90.0° | 60.0° |
| H7 | C5 | C6 | H8 | 90.0° | 60.0° |
| H7 | C5 | C6 | H9 | 90.0° | 180.0° |
| C7 | C6 | H8 | H9 | 90.0° | 120.0° |
| C6 | C7 | C8 | H10 | 90.0° | 120.0° |
| C6 | C7 | C8 | H11 | 90.0° | 120.0° |
| C6 | C7 | H10 | H11 | 90.0° | 120.0° |
| C6 | C7 | C8 | N2 | 90.0° | 180.0° |
| C6 | C7 | C8 | H12 | 90.0° | 60.0° |
| C6 | C7 | C8 | H13 | 90.0° | 60.0° |
| H8 | C6 | C7 | C8 | 90.0° | 60.0° |
| H8 | C6 | C7 | H10 | 90.0° | 180.0° |
| H8 | C6 | C7 | H11 | 90.0° | 60.0° |
| H9 | C6 | C7 | C8 | 90.0° | 60.0° |
| H9 | C6 | C7 | H10 | 90.0° | 60.0° |
| H9 | C6 | C7 | H11 | 90.0° | 180.0° |
| C8 | C7 | H10 | H11 | 90.0° | 120.0° |
| C7 | C8 | N2 | H12 | 90.0° | 120.0° |
| C7 | C8 | N2 | H13 | 90.0° | 120.0° |
| C7 | C8 | H12 | H13 | 90.0° | 120.1° |
| C7 | C8 | N2 | H14 | 90.0° | 56.0° |
| C7 | C8 | N2 | H15 | 90.0° | 180.0° |
| H10 | C7 | C8 | N2 | 90.0° | 60.0° |
| H10 | C7 | C8 | H12 | 90.0° | 180.0° |
| H10 | C7 | C8 | H13 | 90.0° | 60.0° |
| H11 | C7 | C8 | N2 | 90.0° | 60.0° |
| H11 | C7 | C8 | H12 | 90.0° | 60.0° |
| H11 | C7 | C8 | H13 | 90.0° | 180.0° |
| N2 | C8 | H12 | H13 | 90.0° | 120.0° |
| C8 | N2 | H14 | H15 | 90.0° | 124.0° |
| H12 | C8 | N2 | H14 | 90.0° | 64.0° |
| H12 | C8 | N2 | H15 | 90.0° | 60.0° |
| H13 | C8 | N2 | H14 | 90.0° | 176.0° |
| H13 | C8 | N2 | H15 | 90.0° | 59.9° |
| C9 | N3 | H16 | C4 | 179.8° | 180.0° |
| N3 | C9 | C10 | H17 | 120.6° | 120.0° |
| N3 | C9 | C10 | H18 | 120.6° | 120.0° |
| N3 | C9 | H17 | H18 | 118.2° | 120.0° |
| N3 | C9 | C10 | O3 | 34.9° | 0.1° |
| N3 | C9 | C10 | N4 | 160.0° | 180.0° |
| H16 | N3 | C9 | C10 | 176.5° | 0.0° |
| H16 | N3 | C9 | H17 | 55.9° | 120.0° |
| H16 | N3 | C9 | H18 | 62.9° | 120.0° |
| C10 | C9 | H17 | H18 | 118.1° | 119.9° |
| C9 | C10 | O3 | N4 | 165.3° | 179.9° |
| C9 | C10 | N4 | C11 | 174.5° | 180.0° |
| C9 | C10 | N4 | H19 | 5.6° | 0.0° |
| C10 | C9 | N3 | C4 | 3.6° | 180.0° |
| H17 | C9 | C10 | O3 | 155.5° | 120.0° |
| H17 | C9 | N3 | C4 | 124.2° | 60.0° |
| H17 | C9 | C10 | N4 | 39.4° | 59.9° |
| H18 | C9 | C10 | O3 | 85.7° | 120.1° |
| H18 | C9 | N3 | C4 | 117.0° | 60.0° |
| H18 | C9 | C10 | N4 | 79.4° | 60.0° |
| O3 | C10 | N4 | C11 | 9.1° | 0.1° |
| O3 | C10 | N4 | H19 | 170.9° | 179.9° |
| C11 | N4 | H19 | C10 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 121.8° | 120.0° |
| N4 | C11 | C12 | H20 | 119.2° | 120.0° |
| N4 | C11 | C13 | H20 | 120.0° | 119.9° |
| N4 | C11 | C12 | O4 | 55.8° | 0.0° |
| N4 | C11 | C13 | C14 | 174.2° | 65.0° |
| N4 | C11 | C13 | H21 | 65.1° | 175.1° |
| N4 | C11 | C13 | H22 | 53.6° | 55.0° |
| N4 | C11 | C12 | N5 | 126.0° | 180.0° |
| H19 | N4 | C11 | C12 | 116.0° | 24.9° |
| H19 | N4 | C11 | C13 | 5.3° | 95.1° |
| H19 | N4 | C11 | H20 | 125.0° | 145.0° |
| C12 | C11 | C13 | H20 | 119.0° | 120.1° |
| C11 | C12 | O4 | N5 | 177.9° | 180.0° |
| C12 | C11 | C13 | C14 | 64.8° | 175.0° |
| C12 | C11 | C13 | H21 | 55.8° | 55.0° |
| C12 | C11 | C13 | H22 | 174.6° | 65.0° |
| C11 | C12 | N5 | C20 | 175.2° | 180.0° |
| C11 | C12 | N5 | H28 | 4.8° | 0.0° |
| C12 | C11 | N4 | C10 | 64.0° | 155.0° |
| C13 | C11 | C12 | O4 | 66.0° | 120.0° |
| C11 | C13 | C14 | H21 | 120.7° | 120.0° |
| C11 | C13 | C14 | H22 | 120.6° | 120.0° |
| C11 | C13 | H21 | H22 | 118.0° | 120.0° |
| C11 | C13 | C14 | C15 | 83.8° | 90.0° |
| C11 | C13 | C14 | C16 | 96.9° | 90.3° |
| C13 | C11 | N4 | C10 | 174.7° | 85.0° |
| C13 | C11 | C12 | N5 | 112.2° | 60.0° |
| H20 | C11 | C12 | O4 | 175.1° | 120.0° |
| H20 | C11 | C13 | C14 | 54.2° | 54.9° |
| H20 | C11 | C13 | H21 | 174.9° | 65.0° |
| H20 | C11 | C13 | H22 | 66.4° | 174.9° |
| H20 | C11 | N4 | C10 | 55.0° | 34.9° |
| H20 | C11 | C12 | N5 | 6.8° | 60.0° |
| O4 | C12 | N5 | C20 | 2.8° | 0.0° |
| O4 | C12 | N5 | H28 | 177.2° | 179.9° |
| C14 | C13 | H21 | H22 | 118.0° | 120.0° |
| C13 | C14 | C15 | C16 | 179.4° | 179.7° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | H23 | 0.2° | 0.0° |
| C13 | C14 | C16 | C18 | 179.5° | 180.0° |
| C13 | C14 | C16 | H24 | 0.4° | 0.1° |
| H21 | C13 | C14 | C15 | 155.6° | 30.0° |
| H21 | C13 | C14 | C16 | 23.8° | 149.7° |
| H22 | C13 | C14 | C15 | 36.9° | 150.0° |
| H22 | C13 | C14 | C16 | 142.5° | 29.7° |
| C14 | C15 | C17 | H23 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 0.1° | 0.3° |
| C15 | C14 | C16 | H24 | 179.8° | 179.7° |
| C14 | C15 | C17 | C19 | 0.3° | 0.0° |
| C14 | C15 | C17 | H25 | 179.7° | 179.9° |
| C16 | C14 | C15 | C17 | 0.8° | 0.3° |
| C16 | C14 | C15 | H23 | 179.2° | 179.7° |
| C14 | C16 | C18 | H24 | 180.0° | 179.9° |
| C14 | C16 | C18 | C19 | 1.0° | 0.0° |
| C14 | C16 | C18 | H26 | 179.0° | 180.0° |
| C15 | C17 | C19 | H25 | 180.0° | 179.9° |
| C15 | C17 | C19 | C18 | 0.8° | 0.3° |
| C15 | C17 | C19 | H27 | 179.1° | 180.0° |
| H23 | C15 | C17 | C19 | 179.7° | 180.0° |
| H23 | C15 | C17 | H25 | 0.3° | 0.1° |
| C16 | C18 | C19 | C17 | 1.4° | 0.3° |
| C16 | C18 | C19 | H26 | 180.0° | 179.9° |
| C16 | C18 | C19 | H27 | 178.5° | 180.0° |
| H24 | C16 | C18 | C19 | 179.1° | 180.0° |
| H24 | C16 | C18 | H26 | 0.9° | 0.1° |
| C17 | C19 | C18 | H27 | 180.0° | 179.7° |
| C17 | C19 | C18 | H26 | 178.6° | 179.7° |
| H25 | C17 | C19 | C18 | 179.2° | 179.8° |
| H25 | C17 | C19 | H27 | 0.9° | 0.1° |
| H26 | C18 | C19 | H27 | 1.5° | 0.0° |
| C20 | N5 | H28 | C12 | 180.0° | 179.9° |
| N5 | C20 | C21 | C24 | 117.9° | 120.0° |
| N5 | C20 | C21 | H29 | 121.6° | 120.0° |
| N5 | C20 | C24 | H29 | 118.7° | 120.0° |
| N5 | C20 | C21 | C22 | 62.1° | 55.0° |
| N5 | C20 | C21 | C23 | 173.9° | 65.0° |
| N5 | C20 | C21 | H30 | 55.8° | 175.0° |
| N5 | C20 | C24 | O5 | 56.0° | 0.0° |
| N5 | C20 | C24 | N6 | 123.4° | 180.0° |
| H28 | N5 | C20 | C21 | 62.3° | 95.0° |
| H28 | N5 | C20 | C24 | 58.1° | 25.0° |
| H28 | N5 | C20 | H29 | 176.7° | 145.0° |
| C21 | C20 | C24 | H29 | 120.1° | 120.0° |
| C20 | C21 | C22 | C23 | 123.9° | 120.0° |
| C20 | C21 | C22 | H30 | 117.7° | 119.9° |
| C20 | C21 | C23 | H30 | 118.0° | 120.0° |
| C20 | C21 | C22 | H31 | 180.0° | 60.0° |
| C20 | C21 | C22 | H32 | 60.0° | 180.0° |
| C20 | C21 | C22 | H33 | 60.0° | 60.0° |
| C20 | C21 | C23 | H34 | 180.0° | 60.0° |
| C20 | C21 | C23 | H35 | 60.0° | 60.0° |
| C20 | C21 | C23 | H36 | 60.0° | 180.0° |
| C21 | C20 | C24 | O5 | 65.1° | 120.0° |
| C21 | C20 | N5 | C12 | 117.7° | 85.0° |
| C21 | C20 | C24 | N6 | 115.5° | 60.1° |
| C24 | C20 | C21 | C22 | 180.0° | 64.9° |
| C24 | C20 | C21 | C23 | 56.0° | 175.0° |
| C24 | C20 | C21 | H30 | 62.0° | 55.0° |
| C20 | C24 | O5 | N6 | 179.3° | 179.9° |
| C20 | C24 | N6 | C25 | 178.2° | 180.0° |
| C20 | C24 | N6 | H37 | 1.8° | 0.1° |
| C24 | C20 | N5 | C12 | 121.9° | 155.0° |
| H29 | C20 | C21 | C22 | 59.5° | 175.0° |
| H29 | C20 | C21 | C23 | 64.5° | 55.0° |
| H29 | C20 | C21 | H30 | 177.4° | 65.0° |
| H29 | C20 | C24 | O5 | 174.8° | 120.0° |
| H29 | C20 | N5 | C12 | 3.3° | 35.0° |
| H29 | C20 | C24 | N6 | 4.6° | 60.0° |
| C22 | C21 | C23 | H30 | 118.6° | 120.0° |
| C21 | C22 | H31 | H32 | 120.0° | 120.0° |
| C21 | C22 | H31 | H33 | 120.0° | 120.0° |
| C21 | C22 | H32 | H33 | 120.0° | 120.0° |
| C22 | C21 | C23 | H34 | 56.6° | 60.0° |
| C22 | C21 | C23 | H35 | 63.4° | 180.0° |
| C22 | C21 | C23 | H36 | 176.6° | 60.0° |
| C23 | C21 | C22 | H31 | 56.1° | 60.0° |
| C23 | C21 | C22 | H32 | 176.1° | 60.0° |
| C23 | C21 | C22 | H33 | 63.9° | 180.0° |
| C21 | C23 | H34 | H35 | 120.0° | 120.0° |
| C21 | C23 | H34 | H36 | 120.0° | 120.0° |
| C21 | C23 | H35 | H36 | 120.0° | 120.0° |
| H30 | C21 | C22 | H31 | 62.3° | 180.0° |
| H30 | C21 | C22 | H32 | 57.7° | 60.0° |
| H30 | C21 | C22 | H33 | 177.7° | 60.0° |
| H30 | C21 | C23 | H34 | 62.0° | 180.0° |
| H30 | C21 | C23 | H35 | 178.0° | 60.0° |
| H30 | C21 | C23 | H36 | 58.0° | 60.0° |
| H31 | C22 | H32 | H33 | 120.0° | 119.9° |
| H34 | C23 | H35 | H36 | 120.0° | 120.0° |
| O5 | C24 | N6 | C25 | 1.1° | 0.0° |
| O5 | C24 | N6 | H37 | 178.9° | 180.0° |
| C25 | N6 | H37 | C24 | 180.0° | 179.9° |
| N6 | C25 | C26 | C27 | 117.9° | 119.8° |
| N6 | C25 | C26 | H38 | 122.2° | 120.0° |
| N6 | C25 | C27 | H38 | 121.2° | 119.7° |
| N6 | C25 | C26 | O6 | 60.6° | 99.5° |
| N6 | C25 | C27 | S1 | 168.7° | 0.5° |
| N6 | C25 | C27 | H39 | 70.6° | 120.3° |
| N6 | C25 | C27 | H40 | 48.0° | 119.8° |
| N6 | C25 | C26 | N7 | 121.8° | 79.9° |
| H37 | N6 | C25 | C26 | 96.0° | 25.0° |
| H37 | N6 | C25 | C27 | 21.6° | 95.3° |
| H37 | N6 | C25 | H38 | 142.3° | 145.0° |
| C26 | C25 | C27 | H38 | 119.7° | 120.3° |
| C25 | C26 | O6 | N7 | 177.4° | 179.4° |
| C26 | C25 | C27 | S1 | 72.2° | 120.5° |
| C26 | C25 | C27 | H39 | 48.5° | 119.7° |
| C26 | C25 | C27 | H40 | 167.1° | 0.2° |
| C25 | C26 | N7 | C28 | 177.7° | 172.6° |
| C25 | C26 | N7 | C31 | 1.8° | 6.7° |
| C26 | C25 | N6 | C24 | 84.0° | 154.9° |
| C27 | C25 | C26 | O6 | 57.3° | 20.3° |
| C25 | C27 | S1 | H39 | 120.7° | 119.8° |
| C25 | C27 | S1 | H40 | 120.7° | 120.5° |
| C25 | C27 | H39 | H40 | 117.8° | 120.3° |
| C27 | C25 | N6 | C24 | 158.4° | 84.7° |
| C27 | C25 | C26 | N7 | 120.3° | 160.3° |
| C25 | C27 | S1 | S2 | 117.0° | 122.8° |
| H38 | C25 | C26 | O6 | 177.1° | 140.5° |
| H38 | C25 | C27 | S1 | 47.5° | 119.2° |
| H38 | C25 | C27 | H39 | 168.2° | 0.6° |
| H38 | C25 | C27 | H40 | 73.2° | 120.5° |
| H38 | C25 | N6 | C24 | 37.7° | 34.9° |
| H38 | C25 | C26 | N7 | 0.4° | 40.1° |
| O6 | C26 | N7 | C28 | 0.3° | 6.8° |
| O6 | C26 | N7 | C31 | 175.6° | 173.9° |
| S1 | C27 | H39 | H40 | 117.8° | 119.8° |
| C27 | S1 | S2 | C79 | 91.3° | 88.4° |
| H39 | C27 | S1 | S2 | 122.3° | 3.0° |
| H40 | C27 | S1 | S2 | 3.7° | 116.7° |
| C28 | N7 | C31 | C26 | 176.2° | 179.4° |
| N7 | C28 | C29 | C32 | 119.5° | 124.4° |
| N7 | C28 | C29 | H41 | 117.8° | 115.0° |
| N7 | C28 | C32 | H41 | 122.0° | 118.4° |
| N7 | C28 | C29 | C30 | 31.9° | 18.0° |
| N7 | C28 | C29 | H42 | 87.1° | 99.8° |
| N7 | C28 | C29 | H43 | 151.0° | 139.1° |
| C28 | N7 | C31 | C30 | 1.5° | 23.6° |
| C28 | N7 | C31 | H46 | 120.7° | 95.8° |
| C28 | N7 | C31 | H47 | 117.7° | 143.0° |
| N7 | C28 | C32 | O7 | 20.8° | 92.2° |
| N7 | C28 | C32 | N8 | 158.4° | 88.5° |
| C31 | N7 | C28 | C29 | 19.5° | 26.0° |
| C31 | N7 | C28 | C32 | 101.5° | 99.3° |
| C31 | N7 | C28 | H41 | 136.9° | 141.5° |
| N7 | C31 | C30 | C29 | 21.8° | 11.8° |
| N7 | C31 | C30 | H46 | 119.2° | 119.5° |
| N7 | C31 | C30 | H47 | 119.2° | 119.6° |
| N7 | C31 | C30 | H44 | 141.2° | 107.0° |
| N7 | C31 | C30 | H45 | 97.6° | 131.2° |
| N7 | C31 | H46 | H47 | 122.4° | 121.2° |
| C29 | C28 | C32 | H41 | 122.8° | 120.2° |
| C28 | C29 | C30 | H42 | 119.0° | 117.8° |
| C28 | C29 | C30 | H43 | 119.0° | 121.1° |
| C28 | C29 | H42 | H43 | 122.8° | 122.2° |
| C28 | C29 | C30 | C31 | 33.9° | 3.7° |
| C28 | C29 | C30 | H44 | 153.3° | 122.4° |
| C28 | C29 | C30 | H45 | 85.5° | 115.6° |
| C29 | C28 | C32 | O7 | 94.3° | 146.4° |
| C29 | C28 | N7 | C26 | 163.9° | 153.4° |
| C29 | C28 | C32 | N8 | 86.4° | 32.9° |
| C32 | C28 | C29 | C30 | 87.6° | 106.4° |
| C32 | C28 | C29 | H42 | 153.4° | 135.8° |
| C32 | C28 | C29 | H43 | 31.5° | 14.7° |
| C28 | C32 | O7 | N8 | 179.2° | 179.4° |
| C28 | C32 | N8 | C33 | 171.7° | 176.6° |
| C28 | C32 | N8 | C36 | 5.7° | 4.4° |
| C32 | C28 | N7 | C26 | 75.1° | 81.3° |
| H41 | C28 | C29 | C30 | 149.7° | 133.0° |
| H41 | C28 | C29 | H42 | 30.7° | 15.2° |
| H41 | C28 | C29 | H43 | 91.2° | 106.0° |
| H41 | C28 | C32 | O7 | 142.9° | 26.2° |
| H41 | C28 | N7 | C26 | 46.5° | 38.0° |
| H41 | C28 | C32 | N8 | 36.4° | 153.1° |
| C30 | C29 | H42 | H43 | 122.8° | 122.1° |
| C29 | C30 | C31 | H44 | 119.4° | 118.8° |
| C29 | C30 | C31 | H45 | 119.4° | 119.4° |
| C29 | C30 | H44 | H45 | 121.8° | 122.2° |
| C29 | C30 | C31 | H46 | 141.0° | 107.7° |
| C29 | C30 | C31 | H47 | 97.3° | 131.4° |
| H42 | C29 | C30 | C31 | 85.1° | 114.1° |
| H42 | C29 | C30 | H44 | 34.3° | 4.6° |
| H42 | C29 | C30 | H45 | 155.5° | 126.6° |
| H43 | C29 | C30 | C31 | 152.9° | 124.8° |
| H43 | C29 | C30 | H44 | 87.7° | 116.5° |
| H43 | C29 | C30 | H45 | 33.5° | 5.5° |
| C31 | C30 | H44 | H45 | 121.8° | 121.9° |
| C30 | C31 | H46 | H47 | 122.3° | 120.8° |
| C30 | C31 | N7 | C26 | 174.8° | 155.8° |
| H44 | C30 | C31 | H46 | 99.6° | 133.5° |
| H44 | C30 | C31 | H47 | 22.0° | 12.6° |
| H45 | C30 | C31 | H46 | 21.6° | 11.7° |
| H45 | C30 | C31 | H47 | 143.3° | 109.2° |
| H46 | C31 | N7 | C26 | 55.6° | 84.8° |
| H47 | C31 | N7 | C26 | 66.1° | 36.4° |
| O7 | C32 | N8 | C33 | 7.5° | 4.1° |
| O7 | C32 | N8 | C36 | 173.6° | 175.0° |
| C33 | N8 | C36 | C32 | 166.9° | 179.1° |
| N8 | C33 | C34 | C37 | 122.6° | 122.9° |
| N8 | C33 | C34 | H48 | 117.0° | 118.0° |
| N8 | C33 | C37 | H48 | 122.4° | 119.5° |
| N8 | C33 | C34 | C35 | 0.4° | 3.7° |
| N8 | C33 | C34 | H49 | 119.0° | 123.3° |
| N8 | C33 | C34 | H50 | 119.7° | 115.4° |
| C33 | N8 | C36 | C35 | 20.0° | 4.4° |
| C33 | N8 | C36 | H53 | 138.8° | 124.5° |
| C33 | N8 | C36 | H54 | 98.8° | 114.6° |
| N8 | C33 | C37 | O8 | 145.5° | 0.6° |
| N8 | C33 | C37 | N9 | 34.1° | 179.7° |
| C36 | N8 | C33 | C34 | 12.6° | 5.1° |
| C36 | N8 | C33 | C37 | 134.9° | 127.1° |
| C36 | N8 | C33 | H48 | 103.4° | 113.0° |
| N8 | C36 | C35 | C34 | 19.7° | 2.1° |
| N8 | C36 | C35 | H53 | 118.8° | 120.3° |
| N8 | C36 | C35 | H54 | 118.8° | 119.9° |
| N8 | C36 | C35 | H51 | 140.0° | 121.4° |
| N8 | C36 | C35 | H52 | 100.5° | 117.7° |
| N8 | C36 | H53 | H54 | 123.5° | 121.1° |
| C34 | C33 | C37 | H48 | 120.2° | 118.9° |
| C33 | C34 | C35 | H49 | 119.4° | 119.4° |
| C33 | C34 | C35 | H50 | 119.4° | 119.1° |
| C33 | C34 | H49 | H50 | 121.8° | 121.6° |
| C33 | C34 | C35 | C36 | 13.0° | 1.0° |
| C33 | C34 | C35 | H51 | 133.2° | 118.2° |
| C33 | C34 | C35 | H52 | 107.3° | 120.6° |
| C34 | C33 | C37 | O8 | 97.1° | 121.0° |
| C34 | C33 | N8 | C32 | 179.7° | 175.7° |
| C34 | C33 | C37 | N9 | 83.3° | 58.1° |
| C37 | C33 | C34 | C35 | 122.3° | 126.6° |
| C37 | C33 | C34 | H49 | 118.4° | 113.8° |
| C37 | C33 | C34 | H50 | 2.9° | 7.5° |
| C33 | C37 | O8 | N9 | 179.6° | 179.1° |
| C33 | C37 | N9 | C38 | 176.6° | 168.7° |
| C33 | C37 | N9 | H55 | 3.4° | 11.3° |
| C37 | C33 | N8 | C32 | 57.4° | 53.7° |
| H48 | C33 | C34 | C35 | 117.4° | 114.3° |
| H48 | C33 | C34 | H49 | 2.0° | 5.3° |
| H48 | C33 | C34 | H50 | 123.2° | 126.5° |
| H48 | C33 | C37 | O8 | 23.1° | 120.1° |
| H48 | C33 | N8 | C32 | 64.3° | 66.1° |
| H48 | C33 | C37 | N9 | 156.5° | 60.8° |
| C35 | C34 | H49 | H50 | 121.8° | 121.8° |
| C34 | C35 | C36 | H51 | 120.2° | 119.3° |
| C34 | C35 | C36 | H52 | 120.2° | 119.7° |
| C34 | C35 | H51 | H52 | 119.2° | 121.6° |
| C34 | C35 | C36 | H53 | 138.5° | 122.4° |
| C34 | C35 | C36 | H54 | 99.0° | 117.8° |
| H49 | C34 | C35 | C36 | 106.4° | 120.4° |
| H49 | C34 | C35 | H51 | 13.9° | 1.2° |
| H49 | C34 | C35 | H52 | 133.4° | 120.0° |
| H50 | C34 | C35 | C36 | 132.3° | 118.1° |
| H50 | C34 | C35 | H51 | 107.4° | 122.7° |
| H50 | C34 | C35 | H52 | 12.1° | 1.5° |
| C36 | C35 | H51 | H52 | 119.2° | 121.2° |
| C35 | C36 | H53 | H54 | 123.5° | 119.2° |
| C35 | C36 | N8 | C32 | 173.1° | 176.4° |
| H51 | C35 | C36 | H53 | 101.3° | 118.3° |
| H51 | C35 | C36 | H54 | 21.2° | 1.5° |
| H52 | C35 | C36 | H53 | 18.3° | 2.7° |
| H52 | C35 | C36 | H54 | 140.7° | 122.5° |
| H53 | C36 | N8 | C32 | 54.3° | 56.3° |
| H54 | C36 | N8 | C32 | 68.2° | 64.5° |
| O8 | C37 | N9 | C38 | 3.8° | 12.2° |
| O8 | C37 | N9 | H55 | 176.1° | 167.8° |
| C38 | N9 | H55 | C37 | 180.0° | 180.0° |
| N9 | C38 | C39 | C40 | 126.0° | 120.6° |
| N9 | C38 | C39 | H56 | 118.2° | 120.8° |
| N9 | C38 | C40 | H56 | 117.0° | 119.3° |
| N9 | C38 | C39 | O9 | 166.1° | 16.6° |
| N9 | C38 | C40 | C41 | 68.4° | 65.0° |
| N9 | C38 | C40 | H57 | 51.8° | 175.1° |
| N9 | C38 | C40 | H58 | 171.4° | 55.0° |
| N9 | C38 | C39 | N10 | 10.0° | 163.3° |
| H55 | N9 | C38 | C39 | 106.7° | 69.9° |
| H55 | N9 | C38 | C40 | 18.6° | 50.6° |
| H55 | N9 | C38 | H56 | 135.3° | 169.6° |
| C39 | C38 | C40 | H56 | 115.8° | 118.7° |
| C38 | C39 | O9 | N10 | 175.8° | 180.0° |
| C39 | C38 | C40 | C41 | 58.9° | 173.0° |
| C39 | C38 | C40 | H57 | 179.1° | 53.1° |
| C39 | C38 | C40 | H58 | 61.3° | 67.0° |
| C38 | C39 | N10 | C43 | 173.5° | 179.2° |
| C38 | C39 | N10 | H62 | 6.5° | 1.1° |
| C39 | C38 | N9 | C37 | 73.3° | 110.2° |
| C40 | C38 | C39 | O9 | 67.8° | 103.9° |
| C38 | C40 | C41 | H57 | 120.2° | 120.0° |
| C38 | C40 | C41 | H58 | 120.2° | 120.0° |
| C38 | C40 | H57 | H58 | 119.4° | 120.0° |
| C38 | C40 | C41 | C42 | 90.1° | 180.0° |
| C38 | C40 | C41 | H59 | 149.1° | 60.0° |
| C38 | C40 | C41 | H60 | 30.7° | 60.0° |
| C40 | C38 | N9 | C37 | 161.5° | 129.4° |
| C40 | C38 | C39 | N10 | 116.1° | 76.1° |
| H56 | C38 | C39 | O9 | 47.9° | 137.5° |
| H56 | C38 | C40 | C41 | 174.6° | 54.4° |
| H56 | C38 | C40 | H57 | 65.1° | 65.6° |
| H56 | C38 | C40 | H58 | 54.4° | 174.3° |
| H56 | C38 | N9 | C37 | 44.7° | 10.4° |
| H56 | C38 | C39 | N10 | 128.2° | 42.5° |
| O9 | C39 | N10 | C43 | 2.4° | 0.9° |
| O9 | C39 | N10 | H62 | 177.6° | 178.9° |
| C41 | C40 | H57 | H58 | 119.3° | 120.0° |
| C40 | C41 | C42 | H59 | 120.8° | 120.0° |
| C40 | C41 | C42 | H60 | 120.8° | 120.0° |
| C40 | C41 | H59 | H60 | 117.5° | 120.0° |
| C40 | C41 | C42 | O10 | 16.7° | 0.0° |
| C40 | C41 | C42 | O11 | 162.8° | 180.0° |
| H57 | C40 | C41 | C42 | 30.1° | 60.0° |
| H57 | C40 | C41 | H59 | 90.7° | 180.0° |
| H57 | C40 | C41 | H60 | 150.9° | 60.0° |
| H58 | C40 | C41 | C42 | 149.7° | 60.0° |
| H58 | C40 | C41 | H59 | 28.9° | 60.0° |
| H58 | C40 | C41 | H60 | 89.5° | 180.0° |
| C42 | C41 | H59 | H60 | 117.4° | 120.0° |
| C41 | C42 | O10 | O11 | 179.5° | 180.0° |
| C41 | C42 | O11 | H61 | 179.5° | 180.0° |
| H59 | C41 | C42 | O10 | 137.5° | 119.9° |
| H59 | C41 | C42 | O11 | 42.0° | 60.0° |
| H60 | C41 | C42 | O10 | 104.2° | 120.0° |
| H60 | C41 | C42 | O11 | 76.3° | 60.0° |
| O10 | C42 | O11 | H61 | 0.0° | 0.0° |
| C43 | N10 | H62 | C39 | 180.0° | 179.8° |
| N10 | C43 | C44 | C53 | 127.6° | 118.0° |
| N10 | C43 | C44 | H63 | 116.5° | 120.7° |
| N10 | C43 | C53 | H63 | 118.4° | 119.8° |
| N10 | C43 | C44 | C45 | 71.7° | 65.0° |
| N10 | C43 | C44 | H64 | 167.8° | 175.0° |
| N10 | C43 | C44 | H65 | 48.9° | 55.0° |
| N10 | C43 | C53 | O12 | 176.8° | 25.5° |
| N10 | C43 | C53 | N12 | 3.8° | 155.1° |
| H62 | N10 | C43 | C44 | 58.1° | 94.3° |
| H62 | N10 | C43 | C53 | 67.6° | 25.1° |
| H62 | N10 | C43 | H63 | 174.3° | 144.9° |
| C44 | C43 | C53 | H63 | 115.9° | 121.3° |
| C43 | C44 | C45 | H64 | 120.6° | 120.0° |
| C43 | C44 | C45 | H65 | 120.6° | 120.0° |
| C43 | C44 | H64 | H65 | 118.2° | 120.0° |
| C43 | C44 | C45 | C46 | 104.0° | 95.0° |
| C43 | C44 | C45 | C52 | 79.3° | 84.7° |
| C44 | C43 | C53 | O12 | 51.1° | 144.5° |
| C44 | C43 | N10 | C39 | 121.9° | 85.5° |
| C44 | C43 | C53 | N12 | 129.5° | 36.2° |
| C53 | C43 | C44 | C45 | 160.8° | 177.0° |
| C53 | C43 | C44 | H64 | 40.2° | 57.0° |
| C53 | C43 | C44 | H65 | 78.6° | 63.0° |
| C43 | C53 | O12 | N12 | 179.4° | 179.3° |
| C43 | C53 | N12 | C54 | 178.0° | 173.5° |
| C43 | C53 | N12 | H72 | 2.0° | 7.6° |
| C53 | C43 | N10 | C39 | 112.4° | 155.1° |
| H63 | C43 | C44 | C45 | 44.9° | 55.7° |
| H63 | C43 | C44 | H64 | 75.7° | 64.3° |
| H63 | C43 | C44 | H65 | 165.4° | 175.7° |
| H63 | C43 | C53 | O12 | 64.8° | 94.3° |
| H63 | C43 | N10 | C39 | 5.7° | 35.3° |
| H63 | C43 | C53 | N12 | 114.7° | 85.1° |
| C45 | C44 | H64 | H65 | 118.2° | 120.0° |
| C44 | C45 | C46 | C52 | 177.2° | 179.7° |
| C44 | C45 | C46 | N11 | 178.8° | 180.0° |
| C44 | C45 | C46 | H66 | 1.2° | 0.0° |
| C44 | C45 | C52 | C47 | 179.1° | 179.9° |
| C44 | C45 | C52 | C51 | 2.8° | 0.8° |
| H64 | C44 | C45 | C46 | 135.4° | 145.0° |
| H64 | C44 | C45 | C52 | 41.2° | 35.3° |
| H65 | C44 | C45 | C46 | 16.6° | 25.1° |
| H65 | C44 | C45 | C52 | 160.1° | 155.3° |
| C45 | C46 | N11 | H66 | 180.0° | 180.0° |
| C45 | C46 | N11 | C47 | 0.7° | 0.0° |
| C45 | C46 | N11 | H67 | 179.3° | 180.0° |
| C46 | C45 | C52 | C47 | 1.9° | 0.4° |
| C46 | C45 | C52 | C51 | 179.9° | 179.5° |
| C52 | C45 | C46 | N11 | 1.6° | 0.2° |
| C52 | C45 | C46 | H66 | 178.4° | 179.8° |
| C45 | C52 | C47 | N11 | 1.5° | 0.4° |
| C45 | C52 | C47 | C48 | 178.8° | 179.9° |
| C45 | C52 | C47 | C51 | 178.3° | 179.3° |
| C45 | C52 | C51 | C50 | 179.2° | 179.7° |
| C45 | C52 | C51 | H71 | 0.8° | 0.6° |
| C46 | N11 | C47 | H67 | 180.0° | 179.9° |
| C46 | N11 | C47 | C48 | 177.5° | 179.9° |
| C46 | N11 | C47 | C52 | 0.6° | 0.3° |
| H66 | C46 | N11 | C47 | 179.3° | 180.0° |
| H66 | C46 | N11 | H67 | 0.7° | 0.0° |
| N11 | C47 | C48 | C52 | 176.5° | 179.6° |
| N11 | C47 | C48 | C49 | 179.8° | 179.9° |
| N11 | C47 | C48 | H68 | 0.1° | 0.2° |
| N11 | C47 | C52 | C51 | 179.9° | 179.7° |
| H67 | N11 | C47 | C48 | 2.5° | 0.2° |
| H67 | N11 | C47 | C52 | 179.4° | 179.8° |
| C47 | C48 | C49 | H68 | 180.0° | 179.9° |
| C47 | C48 | C49 | C50 | 3.0° | 0.1° |
| C47 | C48 | C49 | H69 | 177.0° | 179.9° |
| C48 | C47 | C52 | C51 | 2.9° | 0.6° |
| C52 | C47 | C48 | C49 | 3.6° | 0.4° |
| C52 | C47 | C48 | H68 | 176.4° | 179.8° |
| C47 | C52 | C51 | C50 | 1.4° | 0.6° |
| C47 | C52 | C51 | H71 | 178.6° | 179.6° |
| C48 | C49 | C50 | H69 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 1.8° | 0.1° |
| C48 | C49 | C50 | H70 | 178.2° | 180.0° |
| H68 | C48 | C49 | C50 | 177.0° | 180.0° |
| H68 | C48 | C49 | H69 | 3.0° | 0.0° |
| C49 | C50 | C51 | H70 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.9° | 0.4° |
| C49 | C50 | C51 | H71 | 179.2° | 179.9° |
| H69 | C49 | C50 | C51 | 178.3° | 179.9° |
| H69 | C49 | C50 | H70 | 1.7° | 0.0° |
| C50 | C51 | C52 | H71 | 180.0° | 179.7° |
| H70 | C50 | C51 | C52 | 179.1° | 179.7° |
| H70 | C50 | C51 | H71 | 0.8° | 0.0° |
| O12 | C53 | N12 | C54 | 2.6° | 7.2° |
| O12 | C53 | N12 | H72 | 177.4° | 171.8° |
| C54 | N12 | H72 | C53 | 180.0° | 179.0° |
| N12 | C54 | C55 | C59 | 125.9° | 119.5° |
| N12 | C54 | C55 | H73 | 117.5° | 120.5° |
| N12 | C54 | C59 | H73 | 120.3° | 120.0° |
| N12 | C54 | C55 | C56 | 95.7° | 65.0° |
| N12 | C54 | C55 | H74 | 143.8° | 175.0° |
| N12 | C54 | C55 | H75 | 24.7° | 55.0° |
| N12 | C54 | C59 | O13 | 144.5° | 106.5° |
| N12 | C54 | C59 | N16 | 31.3° | 74.0° |
| H72 | N12 | C54 | C55 | 2.1° | 67.0° |
| H72 | N12 | C54 | C59 | 120.9° | 52.8° |
| H72 | N12 | C54 | H73 | 119.1° | 172.6° |
| C55 | C54 | C59 | H73 | 116.2° | 120.1° |
| C54 | C55 | C56 | H74 | 120.5° | 120.0° |
| C54 | C55 | C56 | H75 | 120.4° | 120.0° |
| C54 | C55 | H74 | H75 | 118.6° | 120.0° |
| C54 | C55 | C56 | C57 | 83.1° | 180.0° |
| C54 | C55 | C56 | H76 | 156.1° | 60.0° |
| C54 | C55 | C56 | H77 | 37.7° | 60.1° |
| C55 | C54 | C59 | O13 | 92.0° | 13.4° |
| C55 | C54 | N12 | C53 | 177.9° | 112.0° |
| C55 | C54 | C59 | N16 | 92.2° | 166.2° |
| C59 | C54 | C55 | C56 | 138.4° | 175.5° |
| C59 | C54 | C55 | H74 | 17.9° | 55.4° |
| C59 | C54 | C55 | H75 | 101.2° | 64.5° |
| C54 | C59 | O13 | N16 | 175.5° | 179.5° |
| C54 | C59 | N16 | C60 | 178.7° | 176.0° |
| C54 | C59 | N16 | H85 | 1.3° | 4.0° |
| C59 | C54 | N12 | C53 | 59.1° | 128.2° |
| H73 | C54 | C55 | C56 | 21.8° | 55.5° |
| H73 | C54 | C55 | H74 | 98.6° | 64.5° |
| H73 | C54 | C55 | H75 | 142.3° | 175.5° |
| H73 | C54 | C59 | O13 | 24.2° | 133.5° |
| H73 | C54 | N12 | C53 | 61.0° | 8.4° |
| H73 | C54 | C59 | N16 | 151.6° | 46.1° |
| C56 | C55 | H74 | H75 | 118.7° | 120.0° |
| C55 | C56 | C57 | H76 | 120.8° | 120.0° |
| C55 | C56 | C57 | H77 | 120.8° | 120.0° |
| C55 | C56 | H76 | H77 | 117.6° | 120.1° |
| C55 | C56 | C57 | N13 | 37.8° | 180.0° |
| C55 | C56 | C57 | H78 | 158.4° | 60.0° |
| C55 | C56 | C57 | H79 | 82.8° | 60.0° |
| H74 | C55 | C56 | C57 | 37.3° | 60.0° |
| H74 | C55 | C56 | H76 | 83.4° | NaN° |
| H74 | C55 | C56 | H77 | 158.1° | 59.9° |
| H75 | C55 | C56 | C57 | 156.5° | 60.0° |
| H75 | C55 | C56 | H76 | 35.7° | 60.0° |
| H75 | C55 | C56 | H77 | 82.8° | 180.0° |
| C57 | C56 | H76 | H77 | 117.5° | 119.9° |
| C56 | C57 | N13 | H78 | 120.6° | 120.0° |
| C56 | C57 | N13 | H79 | 120.6° | 120.0° |
| C56 | C57 | H78 | H79 | 118.1° | 120.0° |
| C56 | C57 | N13 | C58 | 89.1° | 180.0° |
| C56 | C57 | N13 | H80 | 90.9° | 0.1° |
| H76 | C56 | C57 | N13 | 83.0° | 60.0° |
| H76 | C56 | C57 | H78 | 37.6° | 180.0° |
| H76 | C56 | C57 | H79 | 156.4° | 60.0° |
| H77 | C56 | C57 | N13 | 158.6° | 60.0° |
| H77 | C56 | C57 | H78 | 80.8° | 60.0° |
| H77 | C56 | C57 | H79 | 37.9° | 180.0° |
| N13 | C57 | H78 | H79 | 118.1° | 120.0° |
| C57 | N13 | C58 | H80 | 180.0° | 179.9° |
| C57 | N13 | C58 | N14 | 0.1° | 0.0° |
| C57 | N13 | C58 | N15 | 179.6° | 180.0° |
| H78 | C57 | N13 | C58 | 31.5° | 60.0° |
| H78 | C57 | N13 | H80 | 148.5° | 119.9° |
| H79 | C57 | N13 | C58 | 150.3° | 60.0° |
| H79 | C57 | N13 | H80 | 29.7° | 120.1° |
| N13 | C58 | N14 | N15 | 179.5° | 180.0° |
| N13 | C58 | N14 | H81 | 179.5° | 0.1° |
| N13 | C58 | N14 | H82 | 0.5° | 180.0° |
| N13 | C58 | N15 | H83 | 179.5° | 180.0° |
| N13 | C58 | N15 | H84 | 0.5° | 0.0° |
| H80 | N13 | C58 | N14 | 179.9° | 179.9° |
| H80 | N13 | C58 | N15 | 0.4° | 0.0° |
| C58 | N14 | H81 | H82 | 180.0° | 179.9° |
| N14 | C58 | N15 | H83 | 0.0° | 0.0° |
| N14 | C58 | N15 | H84 | 180.0° | 180.0° |
| N15 | C58 | N14 | H81 | 0.0° | 180.0° |
| N15 | C58 | N14 | H82 | 180.0° | 0.1° |
| C58 | N15 | H83 | H84 | 180.0° | 180.0° |
| O13 | C59 | N16 | C60 | 3.0° | 4.5° |
| O13 | C59 | N16 | H85 | 177.0° | 175.6° |
| C60 | N16 | H85 | C59 | 180.0° | 179.9° |
| N16 | C60 | C61 | C70 | 122.9° | 119.4° |
| N16 | C60 | C61 | H86 | 119.5° | 120.5° |
| N16 | C60 | C70 | H86 | 119.6° | 120.6° |
| N16 | C60 | C61 | C62 | 64.0° | 65.0° |
| N16 | C60 | C61 | H87 | 56.4° | 175.1° |
| N16 | C60 | C61 | H88 | 175.6° | 55.0° |
| N16 | C60 | C70 | O14 | 140.7° | 7.3° |
| N16 | C60 | C70 | N18 | 32.8° | 173.1° |
| H85 | N16 | C60 | C61 | 2.0° | 98.4° |
| H85 | N16 | C60 | C70 | 119.9° | 20.9° |
| H85 | N16 | C60 | H86 | 121.0° | 141.3° |
| C61 | C60 | C70 | H86 | 117.7° | 120.1° |
| C60 | C61 | C62 | H87 | 120.5° | 120.0° |
| C60 | C61 | C62 | H88 | 120.5° | 120.0° |
| C60 | C61 | H87 | H88 | 118.6° | 120.1° |
| C60 | C61 | C62 | C63 | 90.5° | 95.0° |
| C60 | C61 | C62 | C69 | 88.3° | 84.7° |
| C61 | C60 | C70 | O14 | 96.6° | 126.6° |
| C61 | C60 | N16 | C59 | 178.0° | 81.5° |
| C61 | C60 | C70 | N18 | 90.0° | 53.8° |
| C70 | C60 | C61 | C62 | 58.9° | 175.6° |
| C70 | C60 | C61 | H87 | 179.3° | 55.7° |
| C70 | C60 | C61 | H88 | 61.5° | 64.4° |
| C60 | C70 | O14 | N18 | 172.9° | 179.6° |
| C60 | C70 | N18 | C71 | 178.8° | 176.0° |
| C60 | C70 | N18 | H95 | 1.2° | 4.4° |
| C70 | C60 | N16 | C59 | 60.1° | 159.1° |
| H86 | C60 | C61 | C62 | 176.5° | 55.4° |
| H86 | C60 | C61 | H87 | 63.0° | 64.5° |
| H86 | C60 | C61 | H88 | 56.1° | 175.4° |
| H86 | C60 | C70 | O14 | 21.1° | 113.3° |
| H86 | C60 | N16 | C59 | 59.0° | 38.7° |
| H86 | C60 | C70 | N18 | 152.4° | 66.3° |
| C62 | C61 | H87 | H88 | 118.6° | 120.0° |
| C61 | C62 | C63 | C69 | 178.9° | 179.7° |
| C61 | C62 | C63 | N17 | 178.3° | 179.9° |
| C61 | C62 | C63 | H89 | 1.7° | 0.0° |
| C61 | C62 | C69 | C64 | 178.0° | 179.9° |
| C61 | C62 | C69 | C68 | 0.3° | 0.7° |
| H87 | C61 | C62 | C63 | 30.0° | 145.0° |
| H87 | C61 | C62 | C69 | 151.3° | 35.3° |
| H88 | C61 | C62 | C63 | 149.1° | 25.0° |
| H88 | C61 | C62 | C69 | 32.2° | 155.3° |
| C62 | C63 | N17 | H89 | 180.0° | 180.0° |
| C62 | C63 | N17 | C64 | 0.2° | 0.1° |
| C62 | C63 | N17 | H90 | 179.8° | 180.0° |
| C63 | C62 | C69 | C64 | 0.9° | 0.4° |
| C63 | C62 | C69 | C68 | 179.2° | 179.5° |
| C69 | C62 | C63 | N17 | 0.7° | 0.2° |
| C69 | C62 | C63 | H89 | 179.3° | 179.8° |
| C62 | C69 | C64 | N17 | 0.8° | 0.4° |
| C62 | C69 | C64 | C65 | 179.5° | 179.9° |
| C62 | C69 | C64 | C68 | 178.6° | 179.3° |
| C62 | C69 | C68 | C67 | 178.7° | 179.7° |
| C62 | C69 | C68 | H94 | 1.3° | 0.6° |
| C63 | N17 | C64 | H90 | 180.0° | 179.9° |
| C63 | N17 | C64 | C65 | 179.9° | 180.0° |
| C63 | N17 | C64 | C69 | 0.4° | 0.3° |
| H89 | C63 | N17 | C64 | 179.8° | 180.0° |
| H89 | C63 | N17 | H90 | 0.2° | 0.1° |
| N17 | C64 | C65 | C69 | 179.6° | 179.6° |
| N17 | C64 | C65 | C66 | 179.2° | 179.9° |
| N17 | C64 | C65 | H91 | 0.8° | 0.2° |
| N17 | C64 | C69 | C68 | 179.4° | 179.7° |
| H90 | N17 | C64 | C65 | 0.1° | 0.1° |
| H90 | N17 | C64 | C69 | 179.6° | 179.8° |
| C64 | C65 | C66 | H91 | 180.0° | 179.9° |
| C64 | C65 | C66 | C67 | 1.2° | 0.0° |
| C64 | C65 | C66 | H92 | 178.8° | 179.9° |
| C65 | C64 | C69 | C68 | 0.9° | 0.6° |
| C69 | C64 | C65 | C66 | 1.2° | 0.3° |
| C69 | C64 | C65 | H91 | 178.8° | 179.8° |
| C64 | C69 | C68 | C67 | 0.6° | 0.6° |
| C64 | C69 | C68 | H94 | 179.4° | 179.7° |
| C65 | C66 | C67 | H92 | 180.0° | 180.0° |
| C65 | C66 | C67 | C68 | 1.0° | 0.0° |
| C65 | C66 | C67 | H93 | 179.0° | 180.0° |
| H91 | C65 | C66 | C67 | 178.8° | 179.9° |
| H91 | C65 | C66 | H92 | 1.2° | 0.0° |
| C66 | C67 | C68 | H93 | 180.0° | 179.9° |
| C66 | C67 | C68 | C69 | 0.7° | 0.3° |
| C66 | C67 | C68 | H94 | 179.4° | 180.0° |
| H92 | C66 | C67 | C68 | 179.0° | 179.9° |
| H92 | C66 | C67 | H93 | 1.0° | 0.0° |
| C67 | C68 | C69 | H94 | 180.0° | 179.7° |
| H93 | C67 | C68 | C69 | 179.4° | 179.8° |
| H93 | C67 | C68 | H94 | 0.6° | 0.0° |
| O14 | C70 | N18 | C71 | 5.7° | 4.4° |
| O14 | C70 | N18 | H95 | 174.3° | 175.2° |
| C71 | N18 | H95 | C70 | 180.0° | 179.5° |
| N18 | C71 | C72 | C76 | 124.0° | 119.3° |
| N18 | C71 | C72 | H96 | 117.6° | 120.5° |
| N18 | C71 | C76 | H96 | 119.0° | 120.2° |
| N18 | C71 | C72 | C73 | 178.9° | 65.0° |
| N18 | C71 | C72 | H97 | 57.9° | 175.0° |
| N18 | C71 | C72 | H98 | 60.2° | 55.0° |
| N18 | C71 | C76 | O15 | 131.2° | 26.3° |
| N18 | C71 | C76 | N19 | 45.7° | 154.1° |
| H95 | N18 | C71 | C72 | 25.6° | 44.6° |
| H95 | N18 | C71 | C76 | 98.2° | 75.1° |
| H95 | N18 | C71 | H96 | 142.9° | 164.9° |
| C72 | C71 | C76 | H96 | 118.3° | 120.2° |
| C71 | C72 | C73 | H97 | 120.9° | 120.1° |
| C71 | C72 | C73 | H98 | 120.9° | 120.0° |
| C71 | C72 | H97 | H98 | 117.2° | 119.9° |
| C71 | C72 | C73 | C74 | 58.4° | 65.0° |
| C71 | C72 | C73 | C75 | 176.7° | 175.0° |
| C71 | C72 | C73 | H99 | 59.3° | 55.0° |
| C72 | C71 | C76 | O15 | 106.1° | 93.3° |
| C72 | C71 | N18 | C70 | 154.4° | 134.9° |
| C72 | C71 | C76 | N19 | 77.0° | 86.3° |
| C76 | C71 | C72 | C73 | 54.8° | 175.7° |
| C76 | C71 | C72 | H97 | 66.1° | 55.6° |
| C76 | C71 | C72 | H98 | 175.7° | 64.3° |
| C71 | C76 | O15 | N19 | 176.7° | 179.6° |
| C71 | C76 | N19 | C77 | 179.9° | 179.7° |
| C71 | C76 | N19 | H106 | 0.0° | 0.3° |
| C76 | C71 | N18 | C70 | 81.8° | 105.4° |
| H96 | C71 | C72 | C73 | 63.5° | 55.5° |
| H96 | C71 | C72 | H97 | 175.5° | 64.5° |
| H96 | C71 | C72 | H98 | 57.4° | 175.5° |
| H96 | C71 | C76 | O15 | 12.2° | 146.5° |
| H96 | C71 | N18 | C70 | 37.1° | 14.6° |
| H96 | C71 | C76 | N19 | 164.8° | 33.9° |
| C73 | C72 | H97 | H98 | 117.2° | 120.0° |
| C72 | C73 | C74 | C75 | 124.8° | 120.0° |
| C72 | C73 | C74 | H99 | 117.8° | 119.9° |
| C72 | C73 | C75 | H99 | 117.4° | 120.0° |
| C72 | C73 | C74 | H100 | 180.0° | 60.0° |
| C72 | C73 | C74 | H101 | 60.0° | 60.0° |
| C72 | C73 | C74 | H102 | 60.0° | 179.9° |
| C72 | C73 | C75 | H103 | 180.0° | 60.0° |
| C72 | C73 | C75 | H104 | 60.0° | 180.0° |
| C72 | C73 | C75 | H105 | 60.0° | 60.0° |
| H97 | C72 | C73 | C74 | 179.3° | 55.1° |
| H97 | C72 | C73 | C75 | 55.8° | 64.9° |
| H97 | C72 | C73 | H99 | 61.7° | 175.0° |
| H98 | C72 | C73 | C74 | 62.5° | 175.0° |
| H98 | C72 | C73 | C75 | 62.4° | 55.0° |
| H98 | C72 | C73 | H99 | 179.8° | 65.1° |
| C74 | C73 | C75 | H99 | 117.2° | 120.0° |
| C73 | C74 | H100 | H101 | 120.0° | 120.0° |
| C73 | C74 | H100 | H102 | 120.0° | 119.9° |
| C73 | C74 | H101 | H102 | 120.0° | 120.0° |
| C74 | C73 | C75 | H103 | 54.5° | 180.0° |
| C74 | C73 | C75 | H104 | 174.5° | 60.0° |
| C74 | C73 | C75 | H105 | 65.5° | 59.9° |
| C75 | C73 | C74 | H100 | 55.2° | 180.0° |
| C75 | C73 | C74 | H101 | 64.8° | 60.0° |
| C75 | C73 | C74 | H102 | 175.2° | 60.0° |
| C73 | C75 | H103 | H104 | 120.0° | 120.0° |
| C73 | C75 | H103 | H105 | 120.0° | 120.1° |
| C73 | C75 | H104 | H105 | 120.0° | 120.0° |
| H99 | C73 | C74 | H100 | 62.2° | 59.9° |
| H99 | C73 | C74 | H101 | 177.8° | 179.9° |
| H99 | C73 | C74 | H102 | 57.8° | 60.0° |
| H99 | C73 | C75 | H103 | 62.7° | 59.9° |
| H99 | C73 | C75 | H104 | 57.4° | 60.0° |
| H99 | C73 | C75 | H105 | 177.4° | 180.0° |
| H100 | C74 | H101 | H102 | 120.0° | 120.0° |
| H103 | C75 | H104 | H105 | 120.0° | 120.0° |
| O15 | C76 | N19 | C77 | 2.9° | 0.1° |
| O15 | C76 | N19 | H106 | 177.1° | 179.9° |
| C77 | N19 | H106 | C76 | 180.0° | 180.0° |
| N19 | C77 | C78 | C79 | 118.3° | 119.4° |
| N19 | C77 | C78 | H107 | 122.1° | 120.6° |
| N19 | C77 | C79 | H107 | 118.4° | 120.2° |
| N19 | C77 | C78 | O16 | 145.7° | 20.0° |
| N19 | C77 | C79 | S2 | 63.7° | 162.4° |
| N19 | C77 | C79 | H108 | 175.6° | 77.7° |
| N19 | C77 | C79 | H109 | 57.0° | 42.5° |
| N19 | C77 | C78 | N20 | 32.9° | 160.0° |
| H106 | N19 | C77 | C78 | 118.8° | 67.1° |
| H106 | N19 | C77 | C79 | 1.4° | 52.6° |
| H106 | N19 | C77 | H107 | 119.4° | 172.5° |
| C78 | C77 | C79 | H107 | 119.7° | 120.0° |
| C77 | C78 | O16 | N20 | 178.5° | 180.0° |
| C78 | C77 | C79 | S2 | 174.4° | 77.8° |
| C78 | C77 | C79 | H108 | 53.7° | 42.1° |
| C78 | C77 | C79 | H109 | 64.9° | 162.2° |
| C77 | C78 | N20 | C80 | 177.1° | 180.0° |
| C77 | C78 | N20 | H110 | 3.0° | 0.0° |
| C78 | C77 | N19 | C76 | 61.1° | 112.9° |
| C79 | C77 | C78 | O16 | 96.0° | 99.5° |
| C77 | C79 | S2 | H108 | 120.7° | 120.1° |
| C77 | C79 | S2 | H109 | 120.7° | 120.1° |
| C77 | C79 | H108 | H109 | 117.8° | 120.2° |
| C77 | C79 | S2 | S1 | 146.8° | 175.8° |
| C79 | C77 | N19 | C76 | 178.6° | 127.4° |
| C79 | C77 | C78 | N20 | 85.4° | 80.6° |
| H107 | C77 | C78 | O16 | 23.6° | 140.6° |
| H107 | C77 | C79 | S2 | 54.7° | 42.2° |
| H107 | C77 | C79 | H108 | 66.0° | 162.1° |
| H107 | C77 | C79 | H109 | 175.4° | 77.7° |
| H107 | C77 | N19 | C76 | 60.6° | 7.5° |
| H107 | C77 | C78 | N20 | 155.0° | 39.4° |
| O16 | C78 | N20 | C80 | 1.5° | 0.1° |
| O16 | C78 | N20 | H110 | 178.5° | 179.9° |
| S2 | C79 | H108 | H109 | 117.9° | 119.8° |
| H108 | C79 | S2 | S1 | 92.5° | 55.7° |
| H109 | C79 | S2 | S1 | 26.1° | 64.1° |
| C80 | N20 | H110 | C78 | 180.0° | 180.0° |
| N20 | C80 | C81 | C82 | 123.6° | 120.0° |
| N20 | C80 | C81 | H111 | 120.1° | 120.0° |
| N20 | C80 | C82 | H111 | 120.0° | 120.1° |
| N20 | C80 | C81 | O17 | 162.2° | 20.0° |
| N20 | C80 | C82 | C83 | 74.8° | 65.0° |
| N20 | C80 | C82 | H112 | 165.1° | 175.0° |
| N20 | C80 | C82 | H113 | 45.4° | 54.9° |
| N20 | C80 | C81 | N21 | 25.6° | 160.0° |
| H110 | N20 | C80 | C81 | 115.9° | 120.0° |
| H110 | N20 | C80 | C82 | 4.5° | 120.1° |
| H110 | N20 | C80 | H111 | 124.2° | 0.0° |
| C81 | C80 | C82 | H111 | 116.4° | 120.0° |
| C80 | C81 | O17 | N21 | 172.6° | 180.0° |
| C81 | C80 | C82 | C83 | 161.6° | 175.0° |
| C81 | C80 | C82 | H112 | 41.5° | 55.0° |
| C81 | C80 | C82 | H113 | 78.2° | 65.1° |
| C80 | C81 | N21 | C84 | 175.3° | 180.0° |
| C80 | C81 | N21 | H115 | 4.6° | 0.0° |
| C81 | C80 | N20 | C78 | 64.1° | 60.0° |
| C82 | C80 | C81 | O17 | 74.2° | 100.0° |
| C80 | C82 | C83 | H112 | 120.2° | 120.0° |
| C80 | C82 | C83 | H113 | 120.2° | 120.0° |
| C80 | C82 | H112 | H113 | 119.5° | 120.1° |
| C80 | C82 | C83 | O18 | 4.8° | 0.1° |
| C80 | C82 | C83 | O19 | 173.9° | 180.0° |
| C82 | C80 | N20 | C78 | 175.5° | 59.9° |
| C82 | C80 | C81 | N21 | 98.0° | 80.0° |
| H111 | C80 | C81 | O17 | 42.0° | 140.0° |
| H111 | C80 | C82 | C83 | 45.2° | 55.0° |
| H111 | C80 | C82 | H112 | 74.9° | 65.0° |
| H111 | C80 | C82 | H113 | 165.4° | 175.0° |
| H111 | C80 | N20 | C78 | 55.8° | 180.0° |
| H111 | C80 | C81 | N21 | 145.8° | 40.0° |
| O17 | C81 | N21 | C84 | 2.8° | 0.1° |
| O17 | C81 | N21 | H115 | 177.2° | 180.0° |
| C83 | C82 | H112 | H113 | 119.5° | 120.0° |
| C82 | C83 | O18 | O19 | 178.6° | 179.9° |
| C82 | C83 | O19 | H114 | 178.6° | 180.0° |
| H112 | C82 | C83 | O18 | 115.3° | 120.0° |
| H112 | C82 | C83 | O19 | 66.0° | 60.0° |
| H113 | C82 | C83 | O18 | 125.0° | 120.0° |
| H113 | C82 | C83 | O19 | 53.7° | 60.1° |
| O18 | C83 | O19 | H114 | 0.0° | 0.0° |
| C84 | N21 | H115 | C81 | 180.0° | 179.9° |
| N21 | C84 | C85 | C89 | 120.8° | 120.0° |
| N21 | C84 | C85 | H116 | 119.5° | 120.0° |
| N21 | C84 | C89 | H116 | 118.8° | 120.0° |
| N21 | C84 | C85 | C86 | 67.5° | 65.0° |
| N21 | C84 | C85 | H117 | 171.4° | 175.0° |
| N21 | C84 | C85 | H118 | 53.7° | 55.0° |
| N21 | C84 | C89 | O20 | 166.7° | 0.0° |
| N21 | C84 | C89 | N22 | 11.9° | 180.0° |
| H115 | N21 | C84 | C85 | 34.1° | 25.0° |
| H115 | N21 | C84 | C89 | 88.3° | 95.0° |
| H115 | N21 | C84 | H116 | 153.2° | 145.0° |
| C85 | C84 | C89 | H116 | 119.6° | 120.0° |
| C84 | C85 | C86 | H117 | 121.1° | 120.0° |
| C84 | C85 | C86 | H118 | 121.1° | 120.0° |
| C84 | C85 | H117 | H118 | 116.5° | 120.0° |
| C84 | C85 | C86 | C87 | 73.7° | 65.0° |
| C84 | C85 | C86 | C88 | 162.1° | 175.0° |
| C84 | C85 | C86 | H119 | 44.6° | 55.0° |
| C85 | C84 | C89 | O20 | 71.7° | 120.0° |
| C85 | C84 | N21 | C81 | 145.9° | 155.0° |
| C85 | C84 | C89 | N22 | 109.7° | 60.0° |
| C89 | C84 | C85 | C86 | 171.7° | 175.0° |
| C89 | C84 | C85 | H117 | 50.6° | 55.0° |
| C89 | C84 | C85 | H118 | 67.2° | 65.0° |
| C84 | C89 | O20 | N22 | 178.7° | 180.0° |
| C84 | C89 | N22 | H126 | 178.7° | 0.0° |
| C84 | C89 | N22 | H127 | 1.4° | 180.0° |
| C89 | C84 | N21 | C81 | 91.8° | 85.0° |
| H116 | C84 | C85 | C86 | 52.0° | 55.0° |
| H116 | C84 | C85 | H117 | 69.1° | 65.0° |
| H116 | C84 | C85 | H118 | 173.1° | 175.0° |
| H116 | C84 | C89 | O20 | 47.9° | 120.0° |
| H116 | C84 | N21 | C81 | 26.8° | 35.0° |
| H116 | C84 | C89 | N22 | 130.7° | 60.0° |
| C86 | C85 | H117 | H118 | 116.5° | 119.9° |
| C85 | C86 | C87 | C88 | 124.5° | 120.0° |
| C85 | C86 | C87 | H119 | 118.2° | 120.0° |
| C85 | C86 | C88 | H119 | 117.4° | 120.0° |
| C85 | C86 | C87 | H120 | 180.0° | 60.0° |
| C85 | C86 | C87 | H121 | 60.0° | 60.0° |
| C85 | C86 | C87 | H122 | 60.0° | 180.0° |
| C85 | C86 | C88 | H123 | 180.0° | 60.0° |
| C85 | C86 | C88 | H124 | 60.0° | 180.0° |
| C85 | C86 | C88 | H125 | 60.0° | 60.0° |
| H117 | C85 | C86 | C87 | 47.5° | 55.0° |
| H117 | C85 | C86 | C88 | 76.8° | 65.0° |
| H117 | C85 | C86 | H119 | 165.8° | 175.0° |
| H118 | C85 | C86 | C87 | 165.2° | 175.0° |
| H118 | C85 | C86 | C88 | 41.0° | 55.0° |
| H118 | C85 | C86 | H119 | 76.5° | 65.0° |
| C87 | C86 | C88 | H119 | 117.3° | 120.0° |
| C86 | C87 | H120 | H121 | 120.0° | 120.0° |
| C86 | C87 | H120 | H122 | 120.0° | 120.1° |
| C86 | C87 | H121 | H122 | 120.0° | 120.1° |
| C87 | C86 | C88 | H123 | 54.8° | 179.9° |
| C87 | C86 | C88 | H124 | 65.3° | 60.0° |
| C87 | C86 | C88 | H125 | 174.8° | 60.0° |
| C88 | C86 | C87 | H120 | 55.5° | 180.0° |
| C88 | C86 | C87 | H121 | 175.5° | 60.0° |
| C88 | C86 | C87 | H122 | 64.5° | 60.0° |
| C86 | C88 | H123 | H124 | 120.0° | 120.0° |
| C86 | C88 | H123 | H125 | 120.0° | 120.0° |
| C86 | C88 | H124 | H125 | 120.0° | 120.0° |
| H119 | C86 | C87 | H120 | 61.8° | 60.0° |
| H119 | C86 | C87 | H121 | 58.2° | 180.0° |
| H119 | C86 | C87 | H122 | 178.2° | 59.9° |
| H119 | C86 | C88 | H123 | 62.5° | 60.0° |
| H119 | C86 | C88 | H124 | 177.4° | 60.0° |
| H119 | C86 | C88 | H125 | 57.5° | 180.0° |
| H120 | C87 | H121 | H122 | 120.0° | 119.9° |
| H123 | C88 | H124 | H125 | 120.0° | 120.0° |
| O20 | C89 | N22 | H126 | 0.0° | 180.0° |
| O20 | C89 | N22 | H127 | 180.0° | 0.0° |
| H126 | N22 | H127 | C89 | 180.0° | 180.0° |
