PRD_002491
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| 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 | 1.53Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.38Å | 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 | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | 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 | 1.48Å | 1.46Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 28.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | N3 | sing | 1.46Å | 0.00Å | |
| C16 | H18 | sing | 1.09Å | 0.00Å | |
| C16 | H19 | sing | 1.09Å | 0.00Å | |
| N3 | C17 | sing | 1.37Å | 0.00Å | |
| N3 | H20 | sing | 0.97Å | 0.00Å | |
| C17 | N4 | sing | 1.33Å | 0.00Å | |
| C17 | N5 | doub | 1.33Å | 0.00Å | |
| N4 | H21 | sing | 0.97Å | 0.00Å | |
| N4 | H22 | sing | 0.97Å | 0.00Å | |
| N5 | H23 | sing | 0.97Å | 0.00Å | |
| N5 | H24 | sing | 0.97Å | 0.00Å | |
| N6 | C18 | sing | 1.48Å | 1.46Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H30 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | O6 | sing | 1.36Å | 1.38Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| N7 | C27 | sing | 1.48Å | 1.47Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | O7 | doub | 1.21Å | 1.22Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.25Å | |
| C31 | O9 | sing | 1.34Å | 1.25Å | |
| O9 | H40 | sing | 0.97Å | 0.95Å | |
| N8 | C32 | sing | 1.48Å | 1.46Å | |
| N8 | C41 | sing | 1.47Å | 1.45Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | O10 | doub | 1.21Å | 1.26Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | C40 | doub | 1.39Å | 1.39Å | Aromatic |
| O11 | C40 | sing | 1.36Å | 1.36Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C36 | H47 | sing | 1.08Å | 1.08Å | |
| C37 | H48 | sing | 1.08Å | 1.08Å | |
| C38 | H49 | sing | 1.08Å | 1.08Å | |
| C39 | H50 | sing | 1.08Å | 1.08Å | |
| O11 | H51 | sing | 0.97Å | 0.95Å | |
| N9 | C42 | sing | 1.48Å | 1.45Å | |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.54Å | |
| C42 | H53 | sing | 1.09Å | 1.10Å | |
| C43 | O12 | doub | 1.21Å | 1.23Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | H54 | sing | 1.09Å | 1.10Å | |
| C44 | H55 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | H56 | sing | 1.08Å | 1.08Å | |
| C47 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
| C47 | H57 | sing | 1.08Å | 1.08Å | |
| C48 | C50 | doub | 1.39Å | 1.38Å | Aromatic |
| C48 | H58 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | sing | 1.39Å | 1.38Å | Aromatic |
| C49 | H59 | sing | 1.08Å | 1.08Å | |
| C50 | O13 | sing | 1.36Å | 1.37Å | |
| O13 | H60 | sing | 0.97Å | 0.95Å | |
| N10 | C51 | sing | 1.48Å | 1.46Å | |
| N10 | H61 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.51Å | 1.53Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | H62 | sing | 1.09Å | 1.10Å | |
| C52 | O14 | doub | 1.21Å | 1.23Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.52Å | |
| C54 | H65 | sing | 1.09Å | 1.10Å | |
| C54 | H66 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.52Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| C56 | N11 | sing | 1.47Å | 1.49Å | |
| C56 | H69 | sing | 1.09Å | 1.10Å | |
| C56 | H70 | sing | 1.09Å | 1.10Å | |
| N11 | H71 | sing | 1.01Å | 1.00Å | |
| N11 | H72 | sing | 1.01Å | 1.00Å | |
| N11 | H73 | sing | 1.01Å | 1.00Å | |
| N12 | C57 | sing | 1.48Å | 1.45Å | |
| N12 | C66 | sing | 1.47Å | 1.44Å | |
| C57 | C58 | sing | 1.51Å | 1.50Å | |
| C57 | C59 | sing | 1.53Å | 1.54Å | |
| C58 | O15 | doub | 1.21Å | 1.25Å | |
| C59 | C60 | sing | 1.51Å | 1.51Å | |
| C60 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C60 | C62 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C62 | C64 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C65 | sing | 1.39Å | 1.39Å | Aromatic |
| C64 | C65 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C65 | sing | 1.36Å | 1.36Å | |
| C57 | H74 | sing | 1.09Å | 1.10Å | |
| C66 | H75 | sing | 1.09Å | 1.10Å | |
| C66 | H76 | sing | 1.09Å | 1.10Å | |
| C66 | H77 | sing | 1.09Å | 1.10Å | |
| C59 | H78 | sing | 1.09Å | 1.10Å | |
| C59 | H79 | sing | 1.09Å | 1.10Å | |
| C61 | H80 | sing | 1.08Å | 1.08Å | |
| C62 | H81 | sing | 1.08Å | 1.08Å | |
| C63 | H82 | sing | 1.08Å | 1.08Å | |
| C64 | H83 | sing | 1.08Å | 1.08Å | |
| O16 | H84 | sing | 0.97Å | 0.95Å | |
| N13 | C67 | sing | 1.48Å | 1.46Å | |
| N13 | H85 | sing | 0.97Å | 1.00Å | |
| C67 | C68 | sing | 1.51Å | 1.53Å | |
| C67 | C69 | sing | 1.53Å | 1.53Å | |
| C67 | H86 | sing | 1.09Å | 1.10Å | |
| C68 | O17 | doub | 1.21Å | 1.22Å | |
| C69 | C70 | sing | 1.53Å | 1.52Å | |
| C69 | H87 | sing | 1.09Å | 1.10Å | |
| C69 | H88 | sing | 1.09Å | 1.10Å | |
| C70 | C71 | sing | 1.51Å | 1.52Å | |
| C70 | H89 | sing | 1.09Å | 1.10Å | |
| C70 | H90 | sing | 1.09Å | 1.10Å | |
| C71 | O18 | doub | 1.21Å | 1.25Å | |
| C71 | O19 | sing | 1.34Å | 1.25Å | |
| O19 | H91 | sing | 0.97Å | 0.95Å | |
| N14 | C72 | sing | 1.48Å | 1.46Å | |
| N14 | H92 | sing | 0.97Å | 1.00Å | |
| C72 | C73 | sing | 1.51Å | 1.52Å | |
| C72 | C74 | sing | 1.53Å | 1.54Å | |
| C72 | H93 | sing | 1.09Å | 1.10Å | |
| C73 | O20 | doub | 1.21Å | 1.24Å | |
| C74 | S1 | sing | 1.81Å | 1.82Å | |
| C74 | H94 | sing | 1.09Å | 1.10Å | |
| C74 | H95 | sing | 1.09Å | 1.10Å | |
| N15 | C75 | sing | 1.47Å | 1.47Å | |
| N15 | C79 | sing | 1.47Å | 1.47Å | |
| C75 | C76 | sing | 1.51Å | 1.52Å | |
| C75 | C77 | sing | 1.54Å | 1.54Å | |
| C75 | H96 | sing | 1.09Å | 1.10Å | |
| C76 | O21 | doub | 1.21Å | 1.23Å | |
| C77 | C78 | sing | 1.55Å | 1.49Å | |
| C77 | H97 | sing | 1.09Å | 1.10Å | |
| C77 | H98 | sing | 1.09Å | 1.10Å | |
| C78 | C79 | sing | 1.55Å | 1.50Å | |
| C78 | H99 | sing | 1.09Å | 1.10Å | |
| C78 | H100 | sing | 1.09Å | 1.10Å | |
| C79 | H101 | sing | 1.09Å | 1.10Å | |
| C79 | H102 | sing | 1.09Å | 1.10Å | |
| N16 | C80 | sing | 1.47Å | 1.46Å | |
| N16 | H103 | sing | 0.97Å | 1.00Å | |
| C80 | C81 | sing | 1.51Å | 1.52Å | |
| C80 | C82 | sing | 1.53Å | 1.53Å | |
| C80 | H104 | sing | 1.09Å | 1.10Å | |
| C81 | O22 | doub | 1.21Å | 1.24Å | |
| C82 | C83 | sing | 1.53Å | 1.53Å | |
| C82 | H105 | sing | 1.09Å | 1.10Å | |
| C82 | H106 | sing | 1.09Å | 1.10Å | |
| C83 | C84 | sing | 1.53Å | 1.53Å | |
| C83 | H107 | sing | 1.09Å | 1.10Å | |
| C83 | H108 | sing | 1.09Å | 1.10Å | |
| C84 | C85 | sing | 1.53Å | 1.52Å | |
| C84 | H109 | sing | 1.09Å | 1.10Å | |
| C84 | H110 | sing | 1.09Å | 1.10Å | |
| C85 | N17 | sing | 1.47Å | 1.49Å | |
| C85 | H111 | sing | 1.09Å | 1.10Å | |
| C85 | H112 | sing | 1.09Å | 1.10Å | |
| N17 | H113 | sing | 1.01Å | 1.00Å | |
| N17 | H114 | sing | 1.01Å | 1.00Å | |
| N17 | H115 | sing | 1.01Å | 1.00Å | |
| N18 | C86 | sing | 1.47Å | 1.45Å | |
| N18 | H116 | sing | 0.97Å | 1.00Å | |
| C86 | C87 | sing | 1.51Å | 1.52Å | |
| C86 | C88 | sing | 1.53Å | 1.53Å | |
| C86 | H117 | sing | 1.09Å | 1.10Å | |
| C87 | O23 | doub | 1.21Å | 1.23Å | |
| C88 | S2 | sing | 1.81Å | 1.79Å | |
| C88 | H118 | sing | 1.09Å | 1.10Å | |
| C88 | H119 | sing | 1.09Å | 1.10Å | |
| S2 | H120 | sing | 1.35Å | 1.30Å | |
| N19 | H121 | sing | 0.97Å | 1.00Å | |
| N19 | H122 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | S1 | sing | 1.81Å | 1.81Å | |
| C4 | N2 | sing | 1.36Å | 1.33Å | |
| C13 | N6 | sing | 1.36Å | 1.33Å | |
| C19 | N7 | sing | 1.36Å | 1.33Å | |
| C28 | N8 | sing | 1.36Å | 1.34Å | |
| C33 | N9 | sing | 1.36Å | 1.33Å | |
| C43 | N10 | sing | 1.36Å | 1.33Å | |
| C52 | N12 | sing | 1.36Å | 1.34Å | |
| C58 | N13 | sing | 1.36Å | 1.33Å | |
| C68 | N14 | sing | 1.36Å | 1.33Å | |
| C73 | N15 | sing | 1.35Å | 1.33Å | |
| C76 | N16 | sing | 1.35Å | 1.33Å | |
| C81 | N18 | sing | 1.35Å | 1.32Å | |
| C87 | N19 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.5° | 119.9° |
| O1 | C1 | N1 | 122.7° | 119.9° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C2 | C1 | N1 | 116.9° | 120.2° |
| C1 | C2 | S1 | 112.9° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | S1 | 108.6° | 109.4° |
| H2 | C2 | S1 | 108.6° | 109.5° |
| C3 | N1 | H3 | 118.8° | 120.1° |
| N1 | C3 | C4 | 114.7° | 109.6° |
| N1 | C3 | C5 | 110.1° | 109.5° |
| N1 | C3 | H4 | 108.1° | 109.4° |
| C3 | N1 | C1 | 122.4° | 119.8° |
| H3 | N1 | C1 | 118.8° | 120.1° |
| C4 | C3 | C5 | 109.2° | 109.5° |
| C4 | C3 | H4 | 107.3° | 109.4° |
| C3 | C4 | O2 | 121.2° | 120.6° |
| C3 | C4 | N2 | 115.0° | 118.9° |
| C5 | C3 | H4 | 107.2° | 109.4° |
| C3 | C5 | C6 | 112.1° | 109.5° |
| C3 | C5 | H5 | 108.8° | 109.4° |
| C3 | C5 | H6 | 108.8° | 109.5° |
| O2 | C4 | N2 | 123.8° | 120.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H6 | 108.8° | 109.5° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C5 | C6 | C8 | 120.5° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| C7 | C6 | C8 | 118.3° | 120.1° |
| C6 | C7 | C9 | 120.9° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| C6 | C8 | C10 | 121.2° | 120.1° |
| C6 | C8 | H8 | 119.4° | 119.9° |
| C9 | C7 | H7 | 119.5° | 120.0° |
| C7 | C9 | C11 | 119.6° | 120.0° |
| C7 | C9 | H9 | 120.2° | 120.1° |
| C10 | C8 | H8 | 119.4° | 120.0° |
| C8 | C10 | C11 | 119.6° | 120.0° |
| C8 | C10 | H10 | 120.2° | 120.0° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C9 | C11 | C10 | 120.4° | 119.9° |
| C9 | C11 | O3 | 120.3° | 120.1° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | O3 | 119.3° | 120.1° |
| C11 | O3 | H11 | 109.5° | 114.0° |
| C12 | N2 | H12 | 118.5° | 121.6° |
| N2 | C12 | C13 | 112.5° | 108.7° |
| N2 | C12 | C14 | 110.0° | 109.6° |
| N2 | C12 | H13 | 108.9° | 109.6° |
| C12 | N2 | C4 | 122.9° | 116.8° |
| H12 | N2 | C4 | 118.5° | 121.6° |
| C13 | C12 | C14 | 109.3° | 109.5° |
| C13 | C12 | H13 | 108.0° | 109.6° |
| C12 | C13 | O4 | 120.3° | 120.5° |
| C12 | C13 | N6 | 116.6° | 118.9° |
| C14 | C12 | H13 | 107.9° | 109.7° |
| C12 | C14 | C15 | 114.9° | 109.5° |
| C12 | C14 | H14 | 108.1° | 109.5° |
| C12 | C14 | H15 | 108.1° | 109.5° |
| O4 | C13 | N6 | 123.2° | 120.6° |
| C15 | C14 | H14 | 108.1° | 109.5° |
| C15 | C14 | H15 | 108.1° | 109.4° |
| C14 | C15 | C16 | 31.6° | 109.5° |
| C14 | C15 | H16 | 123.7° | 109.5° |
| C14 | C15 | H17 | 123.8° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| C16 | C15 | H16 | 123.7° | 109.5° |
| C16 | C15 | H17 | 123.8° | 109.4° |
| C15 | C16 | N3 | 90.0° | 109.5° |
| C15 | C16 | H18 | 90.0° | 109.5° |
| C15 | C16 | H19 | 90.0° | 109.4° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| N3 | C16 | H18 | 90.0° | 109.5° |
| N3 | C16 | H19 | 90.0° | 109.5° |
| C16 | N3 | C17 | 90.0° | 120.0° |
| C16 | N3 | H20 | 90.0° | 120.0° |
| H18 | C16 | H19 | 90.0° | 109.5° |
| C17 | N3 | H20 | 90.0° | 120.0° |
| N3 | C17 | N4 | 90.0° | 120.0° |
| N3 | C17 | N5 | 90.0° | 120.0° |
| N4 | C17 | N5 | 90.0° | 120.0° |
| C17 | N4 | H21 | 90.0° | 120.0° |
| C17 | N4 | H22 | 90.0° | 120.0° |
| C17 | N5 | H23 | 90.0° | 120.0° |
| C17 | N5 | H24 | 90.0° | 120.0° |
| H21 | N4 | H22 | 90.0° | 120.0° |
| H23 | N5 | H24 | 90.0° | 120.0° |
| C18 | N6 | H25 | 118.6° | 122.1° |
| N6 | C18 | C19 | 113.4° | 108.7° |
| N6 | C18 | C20 | 110.2° | 109.6° |
| N6 | C18 | H26 | 108.6° | 109.6° |
| C18 | N6 | C13 | 122.7° | 115.9° |
| H25 | N6 | C13 | 118.7° | 122.1° |
| C19 | C18 | C20 | 109.0° | 109.6° |
| C19 | C18 | H26 | 107.8° | 109.5° |
| C18 | C19 | O5 | 119.0° | 120.4° |
| C18 | C19 | N7 | 118.6° | 119.2° |
| C20 | C18 | H26 | 107.6° | 109.7° |
| C18 | C20 | C21 | 113.4° | 109.5° |
| C18 | C20 | H27 | 108.5° | 109.5° |
| C18 | C20 | H28 | 108.5° | 109.5° |
| O5 | C19 | N7 | 122.4° | 120.4° |
| C21 | C20 | H27 | 108.5° | 109.5° |
| C21 | C20 | H28 | 108.5° | 109.5° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C20 | C21 | C23 | 121.2° | 120.0° |
| H27 | C20 | H28 | 109.5° | 109.4° |
| C22 | C21 | C23 | 118.4° | 120.1° |
| C21 | C22 | C24 | 121.2° | 120.1° |
| C21 | C22 | H29 | 119.4° | 120.0° |
| C21 | C23 | C25 | 120.8° | 120.1° |
| C21 | C23 | H30 | 119.6° | 120.0° |
| C24 | C22 | H29 | 119.4° | 119.9° |
| C22 | C24 | C26 | 119.9° | 119.9° |
| C22 | C24 | H31 | 120.1° | 120.1° |
| C25 | C23 | H30 | 119.6° | 119.9° |
| C23 | C25 | C26 | 119.4° | 119.9° |
| C23 | C25 | H32 | 120.3° | 120.1° |
| C26 | C24 | H31 | 120.1° | 120.0° |
| C24 | C26 | C25 | 120.4° | 119.9° |
| C24 | C26 | O6 | 118.5° | 120.1° |
| C26 | C25 | H32 | 120.3° | 120.1° |
| C25 | C26 | O6 | 121.1° | 120.0° |
| C26 | O6 | H33 | 109.5° | 114.0° |
| C27 | N7 | H34 | 118.8° | 121.6° |
| N7 | C27 | C28 | 110.3° | 108.9° |
| N7 | C27 | C29 | 110.7° | 109.6° |
| N7 | C27 | H35 | 109.7° | 109.5° |
| C27 | N7 | C19 | 122.4° | 116.7° |
| H34 | N7 | C19 | 118.8° | 121.7° |
| C28 | C27 | C29 | 108.4° | 109.6° |
| C28 | C27 | H35 | 109.0° | 109.6° |
| C27 | C28 | O7 | 117.6° | 120.6° |
| C27 | C28 | N8 | 120.9° | 118.9° |
| C29 | C27 | H35 | 108.8° | 109.7° |
| C27 | C29 | C30 | 115.5° | 109.5° |
| C27 | C29 | H36 | 107.9° | 109.5° |
| C27 | C29 | H37 | 107.9° | 109.5° |
| O7 | C28 | N8 | 121.4° | 120.5° |
| C30 | C29 | H36 | 107.9° | 109.5° |
| C30 | C29 | H37 | 107.9° | 109.4° |
| C29 | C30 | C31 | 112.4° | 109.5° |
| C29 | C30 | H38 | 108.7° | 109.5° |
| C29 | C30 | H39 | 108.7° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.4° |
| C31 | C30 | H38 | 108.7° | 109.5° |
| C31 | C30 | H39 | 108.7° | 109.5° |
| C30 | C31 | O8 | 119.0° | 120.0° |
| C30 | C31 | O9 | 118.2° | 120.0° |
| H38 | C30 | H39 | 109.5° | 109.4° |
| O8 | C31 | O9 | 122.8° | 120.0° |
| C31 | O9 | H40 | 109.5° | 117.0° |
| C32 | N8 | C41 | 120.6° | 122.1° |
| N8 | C32 | C33 | 110.4° | 108.7° |
| N8 | C32 | C34 | 111.8° | 109.6° |
| N8 | C32 | H41 | 109.3° | 109.6° |
| C32 | N8 | C28 | 126.6° | 115.9° |
| N8 | C41 | H42 | 109.5° | 109.5° |
| N8 | C41 | H43 | 109.5° | 109.5° |
| N8 | C41 | H44 | 109.4° | 109.5° |
| C41 | N8 | C28 | 112.2° | 122.0° |
| C33 | C32 | C34 | 108.2° | 109.6° |
| C32 | C33 | O10 | 120.7° | 120.4° |
| C33 | C32 | H41 | 108.6° | 109.6° |
| C32 | C33 | N9 | 116.4° | 119.2° |
| C32 | C34 | C35 | 110.6° | 109.4° |
| C34 | C32 | H41 | 108.4° | 109.7° |
| C32 | C34 | H45 | 109.2° | 109.5° |
| C32 | C34 | H46 | 109.2° | 109.4° |
| O10 | C33 | N9 | 122.9° | 120.4° |
| C34 | C35 | C36 | 120.4° | 119.9° |
| C34 | C35 | C37 | 119.4° | 119.9° |
| C35 | C34 | H45 | 109.2° | 109.5° |
| C35 | C34 | H46 | 109.2° | 109.4° |
| C36 | C35 | C37 | 120.2° | 120.1° |
| C35 | C36 | C38 | 120.0° | 120.0° |
| C35 | C36 | H47 | 120.0° | 120.0° |
| C35 | C37 | C39 | 119.8° | 120.0° |
| C35 | C37 | H48 | 120.1° | 119.9° |
| C36 | C38 | C40 | 119.7° | 120.0° |
| C38 | C36 | H47 | 120.0° | 120.0° |
| C36 | C38 | H49 | 120.2° | 120.0° |
| C37 | C39 | C40 | 120.2° | 119.9° |
| C39 | C37 | H48 | 120.1° | 120.0° |
| C37 | C39 | H50 | 119.9° | 120.0° |
| C38 | C40 | C39 | 120.1° | 119.9° |
| C38 | C40 | O11 | 120.8° | 120.1° |
| C40 | C38 | H49 | 120.1° | 120.0° |
| C39 | C40 | O11 | 119.0° | 120.1° |
| C40 | C39 | H50 | 119.9° | 120.0° |
| C40 | O11 | H51 | 109.5° | 114.0° |
| H42 | C41 | H43 | 109.5° | 109.5° |
| H42 | C41 | H44 | 109.5° | 109.5° |
| H43 | C41 | H44 | 109.5° | 109.4° |
| H45 | C34 | H46 | 109.5° | 109.5° |
| C42 | N9 | H52 | 119.5° | 121.6° |
| N9 | C42 | C43 | 112.8° | 108.9° |
| N9 | C42 | C44 | 110.2° | 109.5° |
| N9 | C42 | H53 | 108.7° | 109.6° |
| C42 | N9 | C33 | 121.1° | 116.8° |
| H52 | N9 | C33 | 119.5° | 121.6° |
| C43 | C42 | C44 | 109.6° | 109.5° |
| C43 | C42 | H53 | 107.8° | 109.5° |
| C42 | C43 | O12 | 121.6° | 120.6° |
| C42 | C43 | N10 | 115.2° | 118.9° |
| C44 | C42 | H53 | 107.6° | 109.7° |
| C42 | C44 | C45 | 114.4° | 109.5° |
| C42 | C44 | H54 | 108.2° | 109.4° |
| C42 | C44 | H55 | 108.2° | 109.4° |
| O12 | C43 | N10 | 123.2° | 120.5° |
| C45 | C44 | H54 | 108.2° | 109.5° |
| C45 | C44 | H55 | 108.2° | 109.5° |
| C44 | C45 | C46 | 121.0° | 119.9° |
| C44 | C45 | C47 | 120.9° | 119.9° |
| H54 | C44 | H55 | 109.5° | 109.5° |
| C46 | C45 | C47 | 118.1° | 120.1° |
| C45 | C46 | C48 | 121.1° | 120.0° |
| C45 | C46 | H56 | 119.4° | 120.0° |
| C45 | C47 | C49 | 121.3° | 120.0° |
| C45 | C47 | H57 | 119.4° | 120.0° |
| C48 | C46 | H56 | 119.5° | 120.0° |
| C46 | C48 | C50 | 119.5° | 120.0° |
| C46 | C48 | H58 | 120.2° | 120.0° |
| C49 | C47 | H57 | 119.4° | 120.0° |
| C47 | C49 | C50 | 119.4° | 119.9° |
| C47 | C49 | H59 | 120.3° | 120.0° |
| C50 | C48 | H58 | 120.2° | 120.0° |
| C48 | C50 | C49 | 120.6° | 119.9° |
| C48 | C50 | O13 | 119.8° | 120.1° |
| C50 | C49 | H59 | 120.3° | 120.0° |
| C49 | C50 | O13 | 119.6° | 120.0° |
| C50 | O13 | H60 | 109.5° | 114.0° |
| C51 | N10 | H61 | 119.1° | 122.1° |
| N10 | C51 | C52 | 109.6° | 108.7° |
| N10 | C51 | C53 | 110.0° | 109.6° |
| N10 | C51 | H62 | 109.5° | 109.6° |
| C51 | N10 | C43 | 121.8° | 115.9° |
| H61 | N10 | C43 | 119.1° | 122.0° |
| C52 | C51 | C53 | 110.6° | 109.6° |
| C52 | C51 | H62 | 108.6° | 109.5° |
| C51 | C52 | O14 | 118.9° | 120.4° |
| C51 | C52 | N12 | 119.6° | 119.1° |
| C53 | C51 | H62 | 108.6° | 109.7° |
| C51 | C53 | C54 | 113.6° | 109.5° |
| C51 | C53 | H63 | 108.4° | 109.4° |
| C51 | C53 | H64 | 108.5° | 109.5° |
| O14 | C52 | N12 | 121.5° | 120.4° |
| C54 | C53 | H63 | 108.4° | 109.5° |
| C54 | C53 | H64 | 108.4° | 109.5° |
| C53 | C54 | C55 | 111.5° | 109.5° |
| C53 | C54 | H65 | 109.0° | 109.4° |
| C53 | C54 | H66 | 108.9° | 109.5° |
| H63 | C53 | H64 | 109.5° | 109.4° |
| C55 | C54 | H65 | 108.9° | 109.5° |
| C55 | C54 | H66 | 109.0° | 109.5° |
| C54 | C55 | C56 | 111.7° | 109.5° |
| C54 | C55 | H67 | 108.9° | 109.5° |
| C54 | C55 | H68 | 108.9° | 109.5° |
| H65 | C54 | H66 | 109.5° | 109.5° |
| C56 | C55 | H67 | 108.9° | 109.4° |
| C56 | C55 | H68 | 108.9° | 109.5° |
| C55 | C56 | N11 | 112.0° | 109.5° |
| C55 | C56 | H69 | 108.8° | 109.5° |
| C55 | C56 | H70 | 108.8° | 109.5° |
| H67 | C55 | H68 | 109.5° | 109.5° |
| N11 | C56 | H69 | 108.8° | 109.4° |
| N11 | C56 | H70 | 108.8° | 109.5° |
| C56 | N11 | H71 | 109.5° | 109.5° |
| C56 | N11 | H72 | 109.5° | 109.5° |
| C56 | N11 | H73 | 109.5° | 109.5° |
| H69 | C56 | H70 | 109.5° | 109.5° |
| H71 | N11 | H72 | 109.5° | 109.4° |
| H71 | N11 | H73 | 109.4° | 109.5° |
| H72 | N11 | H73 | 109.5° | 109.5° |
| C57 | N12 | C66 | 121.1° | 121.7° |
| N12 | C57 | C58 | 116.0° | 108.8° |
| N12 | C57 | C59 | 108.3° | 109.6° |
| N12 | C57 | H74 | 108.6° | 109.6° |
| C57 | N12 | C52 | 125.9° | 116.7° |
| N12 | C66 | H75 | 109.5° | 109.5° |
| N12 | C66 | H76 | 109.5° | 109.5° |
| N12 | C66 | H77 | 109.5° | 109.5° |
| C66 | N12 | C52 | 113.0° | 121.6° |
| C58 | C57 | C59 | 108.1° | 109.6° |
| C57 | C58 | O15 | 119.3° | 120.5° |
| C58 | C57 | H74 | 107.9° | 109.6° |
| C57 | C58 | N13 | 117.6° | 119.0° |
| C57 | C59 | C60 | 109.4° | 109.5° |
| C59 | C57 | H74 | 107.5° | 109.7° |
| C57 | C59 | H78 | 109.5° | 109.5° |
| C57 | C59 | H79 | 109.5° | 109.5° |
| O15 | C58 | N13 | 123.2° | 120.5° |
| C59 | C60 | C61 | 119.6° | 119.9° |
| C59 | C60 | C62 | 120.2° | 120.0° |
| C60 | C59 | H78 | 109.5° | 109.4° |
| C60 | C59 | H79 | 109.5° | 109.5° |
| C61 | C60 | C62 | 120.2° | 120.1° |
| C60 | C61 | C63 | 119.8° | 120.0° |
| C60 | C61 | H80 | 120.1° | 120.0° |
| C60 | C62 | C64 | 120.0° | 120.1° |
| C60 | C62 | H81 | 120.0° | 120.0° |
| C61 | C63 | C65 | 119.9° | 119.9° |
| C63 | C61 | H80 | 120.1° | 120.0° |
| C61 | C63 | H82 | 120.1° | 120.0° |
| C62 | C64 | C65 | 119.8° | 120.0° |
| C64 | C62 | H81 | 120.0° | 119.9° |
| C62 | C64 | H83 | 120.1° | 120.1° |
| C63 | C65 | C64 | 120.3° | 119.9° |
| C63 | C65 | O16 | 120.0° | 120.0° |
| C65 | C63 | H82 | 120.1° | 120.1° |
| C64 | C65 | O16 | 119.7° | 120.1° |
| C65 | C64 | H83 | 120.1° | 120.0° |
| C65 | O16 | H84 | 109.5° | 114.0° |
| H75 | C66 | H76 | 109.4° | 109.5° |
| H75 | C66 | H77 | 109.5° | 109.5° |
| H76 | C66 | H77 | 109.5° | 109.4° |
| H78 | C59 | H79 | 109.5° | 109.5° |
| C67 | N13 | H85 | 119.6° | 122.1° |
| N13 | C67 | C68 | 110.1° | 108.8° |
| N13 | C67 | C69 | 111.8° | 109.6° |
| N13 | C67 | H86 | 109.1° | 109.6° |
| C67 | N13 | C58 | 120.7° | 115.8° |
| H85 | N13 | C58 | 119.6° | 122.1° |
| C68 | C67 | C69 | 109.4° | 109.5° |
| C68 | C67 | H86 | 108.2° | 109.6° |
| C67 | C68 | O17 | 120.4° | 120.5° |
| C67 | C68 | N14 | 116.6° | 119.1° |
| C69 | C67 | H86 | 108.2° | 109.8° |
| C67 | C69 | C70 | 114.2° | 109.5° |
| C67 | C69 | H87 | 108.3° | 109.5° |
| C67 | C69 | H88 | 108.3° | 109.5° |
| O17 | C68 | N14 | 122.9° | 120.4° |
| C70 | C69 | H87 | 108.3° | 109.4° |
| C70 | C69 | H88 | 108.3° | 109.4° |
| C69 | C70 | C71 | 112.7° | 109.5° |
| C69 | C70 | H89 | 108.7° | 109.5° |
| C69 | C70 | H90 | 108.7° | 109.4° |
| H87 | C69 | H88 | 109.4° | 109.5° |
| C71 | C70 | H89 | 108.6° | 109.5° |
| C71 | C70 | H90 | 108.6° | 109.5° |
| C70 | C71 | O18 | 119.0° | 120.0° |
| C70 | C71 | O19 | 118.4° | 120.0° |
| H89 | C70 | H90 | 109.5° | 109.5° |
| O18 | C71 | O19 | 122.6° | 120.0° |
| C71 | O19 | H91 | 109.5° | 117.0° |
| C72 | N14 | H92 | 119.7° | 121.6° |
| N14 | C72 | C73 | 112.5° | 109.6° |
| N14 | C72 | C74 | 110.5° | 108.9° |
| N14 | C72 | H93 | 108.8° | 109.6° |
| C72 | N14 | C68 | 120.6° | 116.8° |
| H92 | N14 | C68 | 119.7° | 121.6° |
| C73 | C72 | C74 | 109.2° | 109.6° |
| C73 | C72 | H93 | 107.9° | 109.6° |
| C72 | C73 | O20 | 120.1° | 120.0° |
| C72 | C73 | N15 | 118.5° | 120.0° |
| C74 | C72 | H93 | 107.8° | 109.7° |
| C72 | C74 | S1 | 112.7° | 109.5° |
| C72 | C74 | H94 | 108.7° | 109.5° |
| C72 | C74 | H95 | 108.7° | 109.5° |
| O20 | C73 | N15 | 121.3° | 120.0° |
| S1 | C74 | H94 | 108.7° | 109.1° |
| S1 | C74 | H95 | 108.7° | 109.8° |
| C74 | S1 | C2 | 103.8° | 103.1° |
| H94 | C74 | H95 | 109.4° | 109.4° |
| C75 | N15 | C79 | 111.9° | 108.8° |
| N15 | C75 | C76 | 112.7° | 109.9° |
| N15 | C75 | C77 | 103.7° | 107.2° |
| N15 | C75 | H96 | 110.5° | 109.9° |
| C75 | N15 | C73 | 120.3° | 125.6° |
| N15 | C79 | C78 | 102.1° | 104.7° |
| N15 | C79 | H101 | 111.3° | 110.4° |
| N15 | C79 | H102 | 111.3° | 110.4° |
| C79 | N15 | C73 | 127.8° | 125.6° |
| C76 | C75 | C77 | 110.4° | 109.9° |
| C76 | C75 | H96 | 109.8° | 109.9° |
| C75 | C76 | O21 | 122.3° | 120.0° |
| C75 | C76 | N16 | 114.8° | 120.0° |
| C77 | C75 | H96 | 109.6° | 110.0° |
| C75 | C77 | C78 | 105.4° | 102.9° |
| C75 | C77 | H97 | 110.5° | 110.7° |
| C75 | C77 | H98 | 110.5° | 110.7° |
| O21 | C76 | N16 | 122.9° | 120.0° |
| C78 | C77 | H97 | 110.5° | 110.7° |
| C78 | C77 | H98 | 110.5° | 110.7° |
| C77 | C78 | C79 | 105.7° | 101.5° |
| C77 | C78 | H99 | 110.4° | 111.0° |
| C77 | C78 | H100 | 110.4° | 111.0° |
| H97 | C77 | H98 | 109.5° | 110.8° |
| C79 | C78 | H99 | 110.4° | 111.2° |
| C79 | C78 | H100 | 110.4° | 111.0° |
| C78 | C79 | H101 | 111.3° | 110.4° |
| C78 | C79 | H102 | 111.3° | 110.3° |
| H99 | C78 | H100 | 109.5° | 110.9° |
| H101 | C79 | H102 | 109.4° | 110.4° |
| C80 | N16 | H103 | 120.0° | 120.0° |
| N16 | C80 | C81 | 108.7° | 109.4° |
| N16 | C80 | C82 | 111.1° | 109.4° |
| N16 | C80 | H104 | 109.4° | 109.5° |
| C80 | N16 | C76 | 120.0° | 120.0° |
| H103 | N16 | C76 | 120.0° | 120.0° |
| C81 | C80 | C82 | 110.6° | 109.5° |
| C81 | C80 | H104 | 108.5° | 109.5° |
| C80 | C81 | O22 | 121.1° | 120.1° |
| C80 | C81 | N18 | 116.2° | 120.0° |
| C82 | C80 | H104 | 108.5° | 109.5° |
| C80 | C82 | C83 | 113.8° | 109.4° |
| C80 | C82 | H105 | 108.4° | 109.5° |
| C80 | C82 | H106 | 108.4° | 109.5° |
| O22 | C81 | N18 | 122.7° | 120.0° |
| C83 | C82 | H105 | 108.4° | 109.5° |
| C83 | C82 | H106 | 108.4° | 109.4° |
| C82 | C83 | C84 | 111.8° | 109.4° |
| C82 | C83 | H107 | 108.9° | 109.5° |
| C82 | C83 | H108 | 108.9° | 109.5° |
| H105 | C82 | H106 | 109.5° | 109.5° |
| C84 | C83 | H107 | 108.9° | 109.5° |
| C84 | C83 | H108 | 108.9° | 109.5° |
| C83 | C84 | C85 | 111.8° | 109.5° |
| C83 | C84 | H109 | 108.9° | 109.5° |
| C83 | C84 | H110 | 108.9° | 109.5° |
| H107 | C83 | H108 | 109.5° | 109.4° |
| C85 | C84 | H109 | 108.9° | 109.5° |
| C85 | C84 | H110 | 108.9° | 109.4° |
| C84 | C85 | N17 | 112.3° | 109.5° |
| C84 | C85 | H111 | 108.8° | 109.5° |
| C84 | C85 | H112 | 108.8° | 109.5° |
| H109 | C84 | H110 | 109.5° | 109.5° |
| N17 | C85 | H111 | 108.7° | 109.5° |
| N17 | C85 | H112 | 108.8° | 109.4° |
| C85 | N17 | H113 | 109.5° | 109.5° |
| C85 | N17 | H114 | 109.5° | 109.5° |
| C85 | N17 | H115 | 109.5° | 109.5° |
| H111 | C85 | H112 | 109.5° | 109.5° |
| H113 | N17 | H114 | 109.4° | 109.4° |
| H113 | N17 | H115 | 109.5° | 109.5° |
| H114 | N17 | H115 | 109.5° | 109.5° |
| C86 | N18 | H116 | 119.9° | 120.0° |
| N18 | C86 | C87 | 111.7° | 109.5° |
| N18 | C86 | C88 | 109.8° | 109.5° |
| N18 | C86 | H117 | 109.0° | 109.5° |
| C86 | N18 | C81 | 120.2° | 120.0° |
| H116 | N18 | C81 | 119.9° | 120.0° |
| C87 | C86 | C88 | 110.0° | 109.4° |
| C87 | C86 | H117 | 108.1° | 109.5° |
| C86 | C87 | O23 | 120.8° | 120.0° |
| C86 | C87 | N19 | 116.0° | 120.0° |
| C88 | C86 | H117 | 108.0° | 109.5° |
| C86 | C88 | S2 | 114.4° | 109.5° |
| C86 | C88 | H118 | 108.2° | 109.5° |
| C86 | C88 | H119 | 108.2° | 109.4° |
| O23 | C87 | N19 | 123.2° | 120.0° |
| S2 | C88 | H118 | 108.2° | 109.5° |
| S2 | C88 | H119 | 108.2° | 109.5° |
| C88 | S2 | H120 | 102.0° | 103.0° |
| H118 | C88 | H119 | 109.5° | 109.5° |
| H121 | N19 | H122 | 120.0° | 120.0° |
| H121 | N19 | C87 | 120.0° | 120.0° |
| H122 | N19 | C87 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.6° | 179.7° |
| O1 | C1 | C2 | H1 | 53.9° | 129.1° |
| O1 | C1 | C2 | H2 | 172.9° | 110.8° |
| O1 | C1 | N1 | C3 | 1.3° | 0.2° |
| O1 | C1 | N1 | H3 | 178.7° | 179.7° |
| O1 | C1 | C2 | S1 | 66.5° | 9.2° |
| C1 | C2 | H1 | H2 | 118.5° | 120.0° |
| C1 | C2 | H1 | S1 | 123.1° | 119.9° |
| C1 | C2 | H2 | S1 | 123.1° | 119.9° |
| C2 | C1 | N1 | C3 | 179.1° | 179.6° |
| C2 | C1 | N1 | H3 | 0.9° | 0.5° |
| C1 | C2 | S1 | C74 | 79.0° | 26.4° |
| H1 | C2 | H2 | S1 | 118.5° | 120.0° |
| H1 | C2 | S1 | C74 | 41.4° | 93.5° |
| H1 | C2 | C1 | N1 | 126.4° | 50.6° |
| H2 | C2 | S1 | C74 | 160.4° | 146.4° |
| H2 | C2 | C1 | N1 | 7.4° | 69.4° |
| C3 | N1 | H3 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 124.1° | 120.1° |
| N1 | C3 | C4 | H4 | 120.0° | 120.0° |
| N1 | C3 | C5 | H4 | 117.3° | 119.9° |
| N1 | C3 | C4 | O2 | 47.1° | 39.4° |
| N1 | C3 | C5 | C6 | 171.0° | 165.4° |
| N1 | C3 | C5 | H5 | 68.6° | 74.6° |
| N1 | C3 | C5 | H6 | 50.6° | 45.4° |
| N1 | C3 | C4 | N2 | 132.6° | 140.5° |
| H3 | N1 | C3 | C4 | 130.0° | 6.1° |
| H3 | N1 | C3 | C5 | 6.3° | 126.2° |
| H3 | N1 | C3 | H4 | 110.5° | 113.9° |
| C4 | C3 | C5 | H4 | 115.9° | 119.9° |
| C3 | C4 | O2 | N2 | 179.6° | 180.0° |
| C4 | C3 | C5 | C6 | 62.2° | 74.4° |
| C4 | C3 | C5 | H5 | 58.2° | 45.6° |
| C4 | C3 | C5 | H6 | 177.4° | 165.5° |
| C3 | C4 | N2 | C12 | 175.4° | 179.0° |
| C3 | C4 | N2 | H12 | 4.6° | 1.0° |
| C4 | C3 | N1 | C1 | 50.0° | 174.0° |
| C5 | C3 | C4 | O2 | 77.0° | 80.7° |
| C3 | C5 | C6 | H5 | 120.4° | 120.0° |
| C3 | C5 | C6 | H6 | 120.4° | 120.0° |
| C3 | C5 | H5 | H6 | 118.8° | 119.9° |
| C3 | C5 | C6 | C7 | 107.2° | 92.9° |
| C3 | C5 | C6 | C8 | 71.4° | 87.4° |
| C5 | C3 | N1 | C1 | 173.7° | 53.9° |
| C5 | C3 | C4 | N2 | 103.4° | 99.4° |
| H4 | C3 | C4 | O2 | 167.1° | 159.5° |
| H4 | C3 | C5 | C6 | 53.8° | 45.5° |
| H4 | C3 | C5 | H5 | 174.1° | 165.5° |
| H4 | C3 | C5 | H6 | 66.7° | 74.5° |
| H4 | C3 | N1 | C1 | 69.5° | 66.0° |
| H4 | C3 | C4 | N2 | 12.6° | 20.5° |
| O2 | C4 | N2 | C12 | 4.9° | 1.1° |
| O2 | C4 | N2 | H12 | 175.1° | 179.0° |
| C6 | C5 | H5 | H6 | 118.8° | 120.1° |
| C5 | C6 | C7 | C8 | 178.6° | 179.7° |
| C5 | C6 | C7 | C9 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 0.6° | 0.1° |
| C5 | C6 | C8 | C10 | 179.3° | 180.0° |
| C5 | C6 | C8 | H8 | 0.7° | 0.0° |
| H5 | C5 | C6 | C7 | 13.2° | 27.0° |
| H5 | C5 | C6 | C8 | 168.2° | 152.6° |
| H6 | C5 | C6 | C7 | 132.5° | 147.1° |
| H6 | C5 | C6 | C8 | 49.0° | 32.6° |
| C6 | C7 | C9 | H7 | 180.0° | 179.9° |
| C7 | C6 | C8 | C10 | 0.7° | 0.3° |
| C7 | C6 | C8 | H8 | 179.3° | 179.7° |
| C6 | C7 | C9 | C11 | 0.5° | 0.0° |
| C6 | C7 | C9 | H9 | 179.5° | 179.9° |
| C8 | C6 | C7 | C9 | 0.8° | 0.3° |
| C8 | C6 | C7 | H7 | 179.3° | 179.8° |
| C6 | C8 | C10 | H8 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.3° | 0.0° |
| C6 | C8 | C10 | H10 | 179.8° | 179.9° |
| C7 | C9 | C11 | H9 | 180.0° | 179.9° |
| C7 | C9 | C11 | C10 | 0.1° | 0.3° |
| C7 | C9 | C11 | O3 | 179.9° | 180.0° |
| H7 | C7 | C9 | C11 | 179.5° | 179.9° |
| H7 | C7 | C9 | H9 | 0.5° | 0.0° |
| C8 | C10 | C11 | C9 | 0.0° | 0.3° |
| C8 | C10 | C11 | H10 | 180.0° | 179.9° |
| C8 | C10 | C11 | O3 | 180.0° | 180.0° |
| H8 | C8 | C10 | C11 | 179.7° | 180.0° |
| H8 | C8 | C10 | H10 | 0.2° | 0.1° |
| C9 | C11 | C10 | O3 | 180.0° | 179.7° |
| C9 | C11 | C10 | H10 | 179.9° | 179.6° |
| C9 | C11 | O3 | H11 | 180.0° | 95.0° |
| H9 | C9 | C11 | C10 | 179.9° | 179.8° |
| H9 | C9 | C11 | O3 | 0.1° | 0.1° |
| C10 | C11 | O3 | H11 | 0.0° | 84.8° |
| H10 | C10 | C11 | O3 | 0.0° | 0.1° |
| C12 | N2 | H12 | C4 | 180.0° | 179.9° |
| N2 | C12 | C13 | C14 | 122.5° | 119.7° |
| N2 | C12 | C13 | H13 | 120.3° | 119.8° |
| N2 | C12 | C14 | H13 | 118.7° | 120.4° |
| N2 | C12 | C13 | O4 | 165.3° | 76.7° |
| N2 | C12 | C14 | C15 | 73.6° | 175.2° |
| N2 | C12 | C14 | H14 | 47.1° | 64.8° |
| N2 | C12 | C14 | H15 | 165.6° | 55.3° |
| N2 | C12 | C13 | N6 | 14.6° | 103.3° |
| H12 | N2 | C12 | C13 | 115.3° | 36.9° |
| H12 | N2 | C12 | C14 | 6.8° | 156.6° |
| H12 | N2 | C12 | H13 | 124.9° | 83.0° |
| C13 | C12 | C14 | H13 | 117.3° | 120.4° |
| C12 | C13 | O4 | N6 | 180.0° | 180.0° |
| C13 | C12 | C14 | C15 | 162.4° | 56.0° |
| C13 | C12 | C14 | H14 | 76.9° | 176.0° |
| C13 | C12 | C14 | H15 | 41.6° | 64.0° |
| C12 | C13 | N6 | C18 | 178.3° | 179.0° |
| C12 | C13 | N6 | H25 | 1.7° | 1.0° |
| C13 | C12 | N2 | C4 | 64.7° | 143.0° |
| C14 | C12 | C13 | O4 | 72.1° | 163.5° |
| C12 | C14 | C15 | H14 | 120.8° | 120.0° |
| C12 | C14 | C15 | H15 | 120.8° | 120.0° |
| C12 | C14 | H14 | H15 | 117.5° | 120.1° |
| C12 | C14 | C15 | C16 | 11.3° | 175.1° |
| C12 | C14 | C15 | H16 | 89.6° | 55.0° |
| C12 | C14 | C15 | H17 | 112.2° | 64.9° |
| C14 | C12 | N2 | C4 | 173.2° | 23.3° |
| C14 | C12 | C13 | N6 | 107.9° | 16.4° |
| H13 | C12 | C13 | O4 | 45.1° | 43.1° |
| H13 | C12 | C14 | C15 | 45.1° | 64.4° |
| H13 | C12 | C14 | H14 | 165.9° | 55.6° |
| H13 | C12 | C14 | H15 | 75.7° | 175.7° |
| H13 | C12 | N2 | C4 | 55.1° | 97.1° |
| H13 | C12 | C13 | N6 | 134.9° | 136.8° |
| O4 | C13 | N6 | C18 | 1.7° | 1.0° |
| O4 | C13 | N6 | H25 | 178.3° | 179.0° |
| C15 | C14 | H14 | H15 | 117.5° | 119.9° |
| C14 | C15 | C16 | H16 | 100.9° | 120.0° |
| C14 | C15 | C16 | H17 | 100.9° | 120.0° |
| C14 | C15 | H16 | H17 | 160.9° | 120.0° |
| C14 | C15 | C16 | N3 | 90.0° | 180.0° |
| C14 | C15 | C16 | H18 | 90.0° | 60.0° |
| C14 | C15 | C16 | H19 | 90.0° | 60.0° |
| H14 | C14 | C15 | C16 | 132.1° | 64.9° |
| H14 | C14 | C15 | H16 | 31.2° | 175.0° |
| H14 | C14 | C15 | H17 | 127.0° | 55.1° |
| H15 | C14 | C15 | C16 | 109.5° | 55.0° |
| H15 | C14 | C15 | H16 | 149.7° | 65.0° |
| H15 | C14 | C15 | H17 | 8.6° | 175.0° |
| C16 | C15 | H16 | H17 | 160.9° | 120.0° |
| C15 | C16 | N3 | H18 | 90.0° | 120.0° |
| C15 | C16 | N3 | H19 | 90.0° | 120.0° |
| C15 | C16 | H18 | H19 | 90.0° | 120.0° |
| C15 | C16 | N3 | C17 | 90.0° | 179.9° |
| C15 | C16 | N3 | H20 | 90.0° | 0.0° |
| H16 | C15 | C16 | N3 | 90.0° | 60.0° |
| H16 | C15 | C16 | H18 | 90.0° | 180.0° |
| H16 | C15 | C16 | H19 | 90.0° | 60.0° |
| H17 | C15 | C16 | N3 | 90.0° | 60.0° |
| H17 | C15 | C16 | H18 | 90.0° | 60.0° |
| H17 | C15 | C16 | H19 | 90.0° | 180.0° |
| N3 | C16 | H18 | H19 | 90.0° | 120.0° |
| C16 | N3 | C17 | H20 | 90.0° | 179.9° |
| C16 | N3 | C17 | N4 | 90.0° | 0.1° |
| C16 | N3 | C17 | N5 | 90.0° | 180.0° |
| H18 | C16 | N3 | C17 | 90.0° | 60.1° |
| H18 | C16 | N3 | H20 | 90.0° | 120.0° |
| H19 | C16 | N3 | C17 | 90.0° | 59.9° |
| H19 | C16 | N3 | H20 | 90.0° | 120.0° |
| N3 | C17 | N4 | N5 | 90.0° | 179.9° |
| N3 | C17 | N4 | H21 | 90.0° | 0.0° |
| N3 | C17 | N4 | H22 | 90.0° | 179.9° |
| N3 | C17 | N5 | H23 | 90.0° | 179.9° |
| N3 | C17 | N5 | H24 | 90.0° | 0.1° |
| H20 | N3 | C17 | N4 | 90.0° | 180.0° |
| H20 | N3 | C17 | N5 | 90.0° | 0.1° |
| C17 | N4 | H21 | H22 | 90.0° | 180.0° |
| N4 | C17 | N5 | H23 | 90.0° | 0.0° |
| N4 | C17 | N5 | H24 | 90.0° | 180.0° |
| N5 | C17 | N4 | H21 | 90.0° | 180.0° |
| N5 | C17 | N4 | H22 | 90.0° | 0.0° |
| C17 | N5 | H23 | H24 | 90.0° | 180.0° |
| C18 | N6 | H25 | C13 | 180.0° | 180.0° |
| N6 | C18 | C19 | C20 | 123.2° | 119.8° |
| N6 | C18 | C19 | H26 | 120.3° | 119.8° |
| N6 | C18 | C20 | H26 | 118.3° | 120.4° |
| N6 | C18 | C19 | O5 | 176.3° | 41.3° |
| N6 | C18 | C20 | C21 | 68.6° | 65.0° |
| N6 | C18 | C20 | H27 | 52.0° | 55.0° |
| N6 | C18 | C20 | H28 | 170.8° | 175.0° |
| N6 | C18 | C19 | N7 | 2.9° | 138.7° |
| H25 | N6 | C18 | C19 | 86.1° | 18.1° |
| H25 | N6 | C18 | C20 | 36.5° | 101.7° |
| H25 | N6 | C18 | H26 | 154.1° | 137.8° |
| C19 | C18 | C20 | H26 | 116.6° | 120.3° |
| C18 | C19 | O5 | N7 | 179.2° | 180.0° |
| C19 | C18 | C20 | C21 | 166.4° | 175.7° |
| C19 | C18 | C20 | H27 | 73.1° | 64.2° |
| C19 | C18 | C20 | H28 | 45.8° | 55.7° |
| C18 | C19 | N7 | C27 | 177.7° | 179.9° |
| C18 | C19 | N7 | H34 | 2.3° | 0.2° |
| C19 | C18 | N6 | C13 | 93.9° | 161.9° |
| C20 | C18 | C19 | O5 | 53.1° | 78.5° |
| C18 | C20 | C21 | H27 | 120.6° | 120.0° |
| C18 | C20 | C21 | H28 | 120.6° | 120.1° |
| C18 | C20 | H27 | H28 | 118.2° | 120.0° |
| C18 | C20 | C21 | C22 | 79.1° | 90.0° |
| C18 | C20 | C21 | C23 | 100.5° | 90.3° |
| C20 | C18 | N6 | C13 | 143.6° | 78.3° |
| C20 | C18 | C19 | N7 | 126.1° | 101.5° |
| H26 | C18 | C19 | O5 | 63.4° | 161.1° |
| H26 | C18 | C20 | C21 | 49.7° | 55.4° |
| H26 | C18 | C20 | H27 | 170.3° | 175.4° |
| H26 | C18 | C20 | H28 | 70.9° | 64.6° |
| H26 | C18 | N6 | C13 | 25.9° | 42.2° |
| H26 | C18 | C19 | N7 | 117.3° | 18.9° |
| O5 | C19 | N7 | C27 | 3.1° | 0.2° |
| O5 | C19 | N7 | H34 | 176.9° | 179.8° |
| C21 | C20 | H27 | H28 | 118.3° | 120.0° |
| C20 | C21 | C22 | C23 | 179.6° | 179.7° |
| C20 | C21 | C22 | C24 | 179.3° | 180.0° |
| C20 | C21 | C22 | H29 | 0.7° | 0.0° |
| C20 | C21 | C23 | C25 | 179.7° | 180.0° |
| C20 | C21 | C23 | H30 | 0.3° | 0.0° |
| H27 | C20 | C21 | C22 | 41.5° | 30.0° |
| H27 | C20 | C21 | C23 | 138.9° | 149.6° |
| H28 | C20 | C21 | C22 | 160.3° | 150.0° |
| H28 | C20 | C21 | C23 | 20.0° | 29.7° |
| C21 | C22 | C24 | H29 | 180.0° | 180.0° |
| C22 | C21 | C23 | C25 | 0.0° | 0.3° |
| C22 | C21 | C23 | H30 | 179.9° | 179.7° |
| C21 | C22 | C24 | C26 | 0.1° | 0.0° |
| C21 | C22 | C24 | H31 | 179.9° | 180.0° |
| C23 | C21 | C22 | C24 | 0.3° | 0.3° |
| C23 | C21 | C22 | H29 | 179.6° | 179.7° |
| C21 | C23 | C25 | H30 | 180.0° | 180.0° |
| C21 | C23 | C25 | C26 | 0.6° | 0.1° |
| C21 | C23 | C25 | H32 | 179.4° | 180.0° |
| C22 | C24 | C26 | H31 | 180.0° | 180.0° |
| C22 | C24 | C26 | C25 | 0.5° | 0.4° |
| C22 | C24 | C26 | O6 | 179.8° | 180.0° |
| H29 | C22 | C24 | C26 | 179.9° | 180.0° |
| H29 | C22 | C24 | H31 | 0.1° | 0.0° |
| C23 | C25 | C26 | C24 | 0.8° | 0.4° |
| C23 | C25 | C26 | H32 | 180.0° | 179.9° |
| C23 | C25 | C26 | O6 | 179.8° | 180.0° |
| H30 | C23 | C25 | C26 | 179.4° | 179.9° |
| H30 | C23 | C25 | H32 | 0.6° | 0.0° |
| C24 | C26 | C25 | O6 | 179.3° | 179.6° |
| C24 | C26 | C25 | H32 | 179.1° | 179.7° |
| C24 | C26 | O6 | H33 | 180.0° | 90.0° |
| H31 | C24 | C26 | C25 | 179.5° | 179.6° |
| H31 | C24 | C26 | O6 | 0.2° | 0.0° |
| C25 | C26 | O6 | H33 | 0.7° | 89.6° |
| H32 | C25 | C26 | O6 | 0.2° | 0.1° |
| C27 | N7 | H34 | C19 | 180.0° | 180.0° |
| N7 | C27 | C28 | C29 | 121.3° | 119.8° |
| N7 | C27 | C28 | H35 | 120.5° | 119.8° |
| N7 | C27 | C29 | H35 | 120.6° | 120.2° |
| N7 | C27 | C28 | O7 | 53.0° | 23.1° |
| N7 | C27 | C29 | C30 | 75.7° | 61.9° |
| N7 | C27 | C29 | H36 | 45.2° | 178.1° |
| N7 | C27 | C29 | H37 | 163.4° | 58.1° |
| N7 | C27 | C28 | N8 | 127.5° | 156.9° |
| H34 | N7 | C27 | C28 | 126.2° | 30.6° |
| H34 | N7 | C27 | C29 | 6.3° | 150.5° |
| H34 | N7 | C27 | H35 | 113.7° | 89.2° |
| C28 | C27 | C29 | H35 | 118.4° | 120.3° |
| C27 | C28 | O7 | N8 | 179.6° | 180.0° |
| C28 | C27 | C29 | C30 | 163.3° | 57.5° |
| C28 | C27 | C29 | H36 | 75.8° | 62.5° |
| C28 | C27 | C29 | H37 | 42.4° | 177.5° |
| C27 | C28 | N8 | C32 | 5.6° | 180.0° |
| C27 | C28 | N8 | C41 | 176.8° | 0.0° |
| C28 | C27 | N7 | C19 | 53.7° | 149.3° |
| C29 | C27 | C28 | O7 | 68.3° | 142.9° |
| C27 | C29 | C30 | H36 | 120.9° | 120.1° |
| C27 | C29 | C30 | H37 | 120.9° | 120.0° |
| C27 | C29 | H36 | H37 | 117.2° | 120.0° |
| C27 | C29 | C30 | C31 | 170.7° | 175.1° |
| C27 | C29 | C30 | H38 | 68.9° | 55.1° |
| C27 | C29 | C30 | H39 | 50.3° | 64.8° |
| C29 | C27 | N7 | C19 | 173.6° | 29.5° |
| C29 | C27 | C28 | N8 | 111.3° | 37.1° |
| H35 | C27 | C28 | O7 | 173.4° | 96.7° |
| H35 | C27 | C29 | C30 | 44.9° | 177.9° |
| H35 | C27 | C29 | H36 | 165.8° | 57.8° |
| H35 | C27 | C29 | H37 | 76.0° | 62.1° |
| H35 | C27 | N7 | C19 | 66.3° | 90.9° |
| H35 | C27 | C28 | N8 | 7.0° | 83.3° |
| O7 | C28 | N8 | C32 | 174.8° | 0.1° |
| O7 | C28 | N8 | C41 | 3.6° | 179.9° |
| C30 | C29 | H36 | H37 | 117.2° | 119.9° |
| C29 | C30 | C31 | H38 | 120.4° | 120.0° |
| C29 | C30 | C31 | H39 | 120.4° | 120.0° |
| C29 | C30 | H38 | H39 | 118.7° | 119.9° |
| C29 | C30 | C31 | O8 | 11.6° | 0.0° |
| C29 | C30 | C31 | O9 | 167.8° | 180.0° |
| H36 | C29 | C30 | C31 | 49.8° | 64.8° |
| H36 | C29 | C30 | H38 | 170.2° | 175.1° |
| H36 | C29 | C30 | H39 | 70.6° | 55.2° |
| H37 | C29 | C30 | C31 | 68.4° | 55.1° |
| H37 | C29 | C30 | H38 | 52.0° | 65.0° |
| H37 | C29 | C30 | H39 | 171.2° | 175.1° |
| C31 | C30 | H38 | H39 | 118.7° | 120.0° |
| C30 | C31 | O8 | O9 | 179.4° | 180.0° |
| C30 | C31 | O9 | H40 | 179.4° | 180.0° |
| H38 | C30 | C31 | O8 | 132.0° | 120.0° |
| H38 | C30 | C31 | O9 | 47.4° | 59.9° |
| H39 | C30 | C31 | O8 | 108.8° | 120.0° |
| H39 | C30 | C31 | O9 | 71.7° | 60.0° |
| O8 | C31 | O9 | H40 | 0.0° | 0.0° |
| C32 | N8 | C41 | C28 | 171.8° | 180.0° |
| N8 | C32 | C33 | C34 | 122.7° | 119.7° |
| N8 | C32 | C33 | H41 | 119.9° | 119.8° |
| N8 | C32 | C34 | H41 | 120.6° | 120.4° |
| N8 | C32 | C33 | O10 | 123.9° | 20.2° |
| N8 | C32 | C34 | C35 | 65.7° | 65.0° |
| C32 | N8 | C41 | H42 | 180.0° | 111.7° |
| C32 | N8 | C41 | H43 | 60.0° | 8.4° |
| C32 | N8 | C41 | H44 | 60.0° | 128.3° |
| N8 | C32 | C34 | H45 | 54.5° | 55.0° |
| N8 | C32 | C34 | H46 | 174.2° | 175.1° |
| N8 | C32 | C33 | N9 | 56.1° | 159.8° |
| C41 | N8 | C32 | C33 | 47.6° | 34.7° |
| C41 | N8 | C32 | C34 | 72.9° | 85.0° |
| C41 | N8 | C32 | H41 | 167.0° | 154.5° |
| N8 | C41 | H42 | H43 | 120.0° | 120.0° |
| N8 | C41 | H42 | H44 | 120.0° | 120.0° |
| N8 | C41 | H43 | H44 | 120.0° | 120.0° |
| C33 | C32 | C34 | H41 | 117.6° | 120.4° |
| C32 | C33 | O10 | N9 | 180.0° | 180.0° |
| C33 | C32 | C34 | C35 | 172.5° | 175.8° |
| C33 | C32 | C34 | H45 | 67.3° | 64.2° |
| C33 | C32 | C34 | H46 | 52.4° | 55.9° |
| C32 | C33 | N9 | C42 | 172.2° | 180.0° |
| C32 | C33 | N9 | H52 | 7.8° | 0.1° |
| C33 | C32 | N8 | C28 | 122.9° | 145.3° |
| C34 | C32 | C33 | O10 | 1.3° | 99.5° |
| C32 | C34 | C35 | H45 | 120.2° | 120.0° |
| C32 | C34 | C35 | H46 | 120.1° | 119.9° |
| C32 | C34 | C35 | C36 | 94.6° | 90.0° |
| C32 | C34 | C35 | C37 | 85.3° | 90.2° |
| C32 | C34 | H45 | H46 | 119.5° | 120.0° |
| C34 | C32 | N8 | C28 | 116.6° | 95.0° |
| C34 | C32 | C33 | N9 | 178.7° | 80.5° |
| O10 | C33 | C32 | H41 | 116.2° | 140.0° |
| O10 | C33 | N9 | C42 | 7.8° | 0.1° |
| O10 | C33 | N9 | H52 | 172.2° | 179.9° |
| C34 | C35 | C36 | C37 | 179.9° | 179.7° |
| C34 | C35 | C36 | C38 | 180.0° | 180.0° |
| C34 | C35 | C37 | C39 | 180.0° | 179.9° |
| C35 | C34 | C32 | H41 | 54.9° | 55.4° |
| C35 | C34 | H45 | H46 | 119.5° | 120.0° |
| C34 | C35 | C36 | H47 | 0.0° | 0.1° |
| C34 | C35 | C37 | H48 | 0.0° | 0.1° |
| C35 | C36 | C38 | H47 | 180.0° | 180.0° |
| C36 | C35 | C37 | C39 | 0.1° | 0.2° |
| C35 | C36 | C38 | C40 | 0.3° | 0.0° |
| C36 | C35 | C34 | H45 | 25.6° | 30.0° |
| C36 | C35 | C34 | H46 | 145.3° | 150.1° |
| C36 | C35 | C37 | H48 | 179.9° | 179.8° |
| C35 | C36 | C38 | H49 | 179.7° | 180.0° |
| C37 | C35 | C36 | C38 | 0.1° | 0.2° |
| C35 | C37 | C39 | H48 | 180.0° | 180.0° |
| C35 | C37 | C39 | C40 | 0.4° | 0.1° |
| C37 | C35 | C34 | H45 | 154.5° | 149.7° |
| C37 | C35 | C34 | H46 | 34.8° | 29.7° |
| C37 | C35 | C36 | H47 | 179.9° | 179.8° |
| C35 | C37 | C39 | H50 | 179.6° | 180.0° |
| C36 | C38 | C40 | H49 | 180.0° | 180.0° |
| C36 | C38 | C40 | C39 | 0.6° | 0.3° |
| C36 | C38 | C40 | O11 | 179.8° | 180.0° |
| C37 | C39 | C40 | C38 | 0.6° | 0.3° |
| C37 | C39 | C40 | H50 | 180.0° | 180.0° |
| C37 | C39 | C40 | O11 | 179.8° | 180.0° |
| C38 | C40 | C39 | O11 | 179.6° | 179.7° |
| C40 | C38 | C36 | H47 | 179.7° | 180.0° |
| C38 | C40 | C39 | H50 | 179.4° | 179.7° |
| C38 | C40 | O11 | H51 | 180.0° | 90.0° |
| C40 | C39 | C37 | H48 | 179.6° | 179.9° |
| C39 | C40 | C38 | H49 | 179.4° | 179.7° |
| C39 | C40 | O11 | H51 | 0.4° | 89.7° |
| O11 | C40 | C38 | H49 | 0.2° | 0.0° |
| O11 | C40 | C39 | H50 | 0.2° | 0.0° |
| H41 | C32 | C34 | H45 | 175.1° | 175.4° |
| H41 | C32 | C34 | H46 | 65.2° | 64.5° |
| H41 | C32 | N8 | C28 | 3.5° | 25.5° |
| H41 | C32 | C33 | N9 | 63.8° | 40.0° |
| H42 | C41 | H43 | H44 | 120.0° | 120.0° |
| H42 | C41 | N8 | C28 | 8.3° | 68.3° |
| H43 | C41 | N8 | C28 | 111.7° | 171.6° |
| H44 | C41 | N8 | C28 | 128.3° | 51.7° |
| H47 | C36 | C38 | H49 | 0.3° | 0.0° |
| H48 | C37 | C39 | H50 | 0.3° | 0.0° |
| C42 | N9 | H52 | C33 | 180.0° | 179.9° |
| N9 | C42 | C43 | C44 | 123.1° | 119.8° |
| N9 | C42 | C43 | H53 | 120.0° | 119.9° |
| N9 | C42 | C44 | H53 | 118.4° | 120.3° |
| N9 | C42 | C43 | O12 | 34.7° | 19.3° |
| N9 | C42 | C44 | C45 | 80.9° | 66.3° |
| N9 | C42 | C44 | H54 | 39.8° | 173.7° |
| N9 | C42 | C44 | H55 | 158.4° | 53.7° |
| N9 | C42 | C43 | N10 | 144.7° | 160.7° |
| H52 | N9 | C42 | C43 | 106.1° | 36.2° |
| H52 | N9 | C42 | C44 | 16.7° | 156.0° |
| H52 | N9 | C42 | H53 | 134.5° | 83.6° |
| C43 | C42 | C44 | H53 | 117.0° | 120.3° |
| C42 | C43 | O12 | N10 | 179.4° | 180.0° |
| C43 | C42 | C44 | C45 | 154.5° | 53.1° |
| C43 | C42 | C44 | H54 | 84.8° | 66.9° |
| C43 | C42 | C44 | H55 | 33.8° | 173.1° |
| C42 | C43 | N10 | C51 | 175.1° | 179.9° |
| C42 | C43 | N10 | H61 | 4.9° | 0.1° |
| C43 | C42 | N9 | C33 | 74.0° | 143.9° |
| C44 | C42 | C43 | O12 | 88.4° | 139.1° |
| C42 | C44 | C45 | H54 | 120.7° | 120.0° |
| C42 | C44 | C45 | H55 | 120.7° | 120.0° |
| C42 | C44 | H54 | H55 | 117.7° | 120.0° |
| C42 | C44 | C45 | C46 | 60.7° | 95.7° |
| C42 | C44 | C45 | C47 | 120.1° | 84.7° |
| C44 | C42 | N9 | C33 | 163.2° | 24.1° |
| C44 | C42 | C43 | N10 | 92.2° | 40.9° |
| H53 | C42 | C43 | O12 | 154.7° | 100.5° |
| H53 | C42 | C44 | C45 | 37.5° | 173.4° |
| H53 | C42 | C44 | H54 | 158.2° | 53.4° |
| H53 | C42 | C44 | H55 | 83.2° | 66.6° |
| H53 | C42 | N9 | C33 | 45.5° | 96.3° |
| H53 | C42 | C43 | N10 | 24.7° | 79.4° |
| O12 | C43 | N10 | C51 | 5.5° | 0.1° |
| O12 | C43 | N10 | H61 | 174.5° | 179.9° |
| C45 | C44 | H54 | H55 | 117.7° | 120.1° |
| C44 | C45 | C46 | C47 | 179.2° | 179.6° |
| C44 | C45 | C46 | C48 | 179.9° | 180.0° |
| C44 | C45 | C46 | H56 | 0.1° | 0.1° |
| C44 | C45 | C47 | C49 | 179.9° | 180.0° |
| C44 | C45 | C47 | H57 | 0.1° | 0.1° |
| H54 | C44 | C45 | C46 | 178.5° | 24.3° |
| H54 | C44 | C45 | C47 | 0.7° | 155.3° |
| H55 | C44 | C45 | C46 | 60.0° | 144.3° |
| H55 | C44 | C45 | C47 | 119.2° | 35.3° |
| C45 | C46 | C48 | H56 | 180.0° | 179.9° |
| C46 | C45 | C47 | C49 | 0.8° | 0.4° |
| C46 | C45 | C47 | H57 | 179.2° | 179.7° |
| C45 | C46 | C48 | C50 | 0.5° | 0.1° |
| C45 | C46 | C48 | H58 | 179.5° | 179.9° |
| C47 | C45 | C46 | C48 | 0.7° | 0.4° |
| C47 | C45 | C46 | H56 | 179.3° | 179.7° |
| C45 | C47 | C49 | H57 | 180.0° | 179.9° |
| C45 | C47 | C49 | C50 | 0.8° | 0.0° |
| C45 | C47 | C49 | H59 | 179.2° | 180.0° |
| C46 | C48 | C50 | H58 | 180.0° | 180.0° |
| C46 | C48 | C50 | C49 | 0.5° | 0.2° |
| C46 | C48 | C50 | O13 | 179.5° | 180.0° |
| H56 | C46 | C48 | C50 | 179.5° | 180.0° |
| H56 | C46 | C48 | H58 | 0.5° | 0.0° |
| C47 | C49 | C50 | C48 | 0.7° | 0.2° |
| C47 | C49 | C50 | H59 | 180.0° | 180.0° |
| C47 | C49 | C50 | O13 | 179.3° | 180.0° |
| H57 | C47 | C49 | C50 | 179.1° | 180.0° |
| H57 | C47 | C49 | H59 | 0.8° | 0.1° |
| C48 | C50 | C49 | O13 | 180.0° | 179.8° |
| C48 | C50 | C49 | H59 | 179.3° | 179.7° |
| C48 | C50 | O13 | H60 | 180.0° | 90.0° |
| H58 | C48 | C50 | C49 | 179.5° | 179.8° |
| H58 | C48 | C50 | O13 | 0.5° | 0.0° |
| C49 | C50 | O13 | H60 | 0.0° | 89.8° |
| H59 | C49 | C50 | O13 | 0.7° | 0.1° |
| C51 | N10 | H61 | C43 | 180.0° | 180.0° |
| N10 | C51 | C52 | C53 | 121.4° | 119.8° |
| N10 | C51 | C52 | H62 | 119.6° | 119.8° |
| N10 | C51 | C53 | H62 | 119.8° | 120.4° |
| N10 | C51 | C52 | O14 | 63.9° | 16.4° |
| N10 | C51 | C53 | C54 | 64.9° | 65.0° |
| N10 | C51 | C53 | H63 | 55.7° | 55.0° |
| N10 | C51 | C53 | H64 | 174.5° | 175.0° |
| N10 | C51 | C52 | N12 | 116.2° | 163.6° |
| H61 | N10 | C51 | C52 | 91.8° | 45.2° |
| H61 | N10 | C51 | C53 | 30.0° | 74.6° |
| H61 | N10 | C51 | H62 | 149.2° | 164.9° |
| C52 | C51 | C53 | H62 | 119.0° | 120.3° |
| C51 | C52 | O14 | N12 | 179.9° | 180.0° |
| C52 | C51 | C53 | C54 | 173.9° | 175.8° |
| C52 | C51 | C53 | H63 | 65.5° | 64.2° |
| C52 | C51 | C53 | H64 | 53.3° | 55.7° |
| C51 | C52 | N12 | C57 | 2.1° | 179.9° |
| C51 | C52 | N12 | C66 | 176.2° | 0.2° |
| C52 | C51 | N10 | C43 | 88.2° | 134.8° |
| C53 | C51 | C52 | O14 | 57.5° | 103.4° |
| C51 | C53 | C54 | H63 | 120.6° | 120.0° |
| C51 | C53 | C54 | H64 | 120.6° | 120.1° |
| C51 | C53 | H63 | H64 | 118.2° | 120.0° |
| C51 | C53 | C54 | C55 | 174.7° | NaN° |
| C51 | C53 | C54 | H65 | 65.0° | 60.0° |
| C51 | C53 | C54 | H66 | 54.4° | 60.0° |
| C53 | C51 | N10 | C43 | 150.0° | 105.5° |
| C53 | C51 | C52 | N12 | 122.4° | 76.6° |
| H62 | C51 | C52 | O14 | 176.6° | 136.2° |
| H62 | C51 | C53 | C54 | 54.9° | 55.5° |
| H62 | C51 | C53 | H63 | 175.5° | 175.4° |
| H62 | C51 | C53 | H64 | 65.7° | 64.6° |
| H62 | C51 | N10 | C43 | 30.8° | 15.0° |
| H62 | C51 | C52 | N12 | 3.3° | 43.8° |
| O14 | C52 | N12 | C57 | 177.8° | 0.1° |
| O14 | C52 | N12 | C66 | 3.9° | 179.8° |
| C54 | C53 | H63 | H64 | 118.1° | 120.0° |
| C53 | C54 | C55 | H65 | 120.3° | 119.9° |
| C53 | C54 | C55 | H66 | 120.3° | 120.0° |
| C53 | C54 | H65 | H66 | 119.1° | 120.0° |
| C53 | C54 | C55 | C56 | 133.9° | NaN° |
| C53 | C54 | C55 | H67 | 13.5° | 60.1° |
| C53 | C54 | C55 | H68 | 105.8° | 59.9° |
| H63 | C53 | C54 | C55 | 54.2° | 60.0° |
| H63 | C53 | C54 | H65 | 174.5° | 180.0° |
| H63 | C53 | C54 | H66 | 66.2° | 60.0° |
| H64 | C53 | C54 | C55 | 64.6° | 59.9° |
| H64 | C53 | C54 | H65 | 55.6° | 60.0° |
| H64 | C53 | C54 | H66 | 175.0° | 180.0° |
| C55 | C54 | H65 | H66 | 119.1° | 120.1° |
| C54 | C55 | C56 | H67 | 120.3° | 119.9° |
| C54 | C55 | C56 | H68 | 120.3° | 120.1° |
| C54 | C55 | H67 | H68 | 119.0° | 120.0° |
| C54 | C55 | C56 | N11 | 92.9° | 180.0° |
| C54 | C55 | C56 | H69 | 146.8° | 60.1° |
| C54 | C55 | C56 | H70 | 27.5° | 60.0° |
| H65 | C54 | C55 | C56 | 105.8° | 60.1° |
| H65 | C54 | C55 | H67 | 133.9° | 180.0° |
| H65 | C54 | C55 | H68 | 14.5° | 60.0° |
| H66 | C54 | C55 | C56 | 13.6° | 60.0° |
| H66 | C54 | C55 | H67 | 106.8° | 59.9° |
| H66 | C54 | C55 | H68 | 133.9° | 179.9° |
| C56 | C55 | H67 | H68 | 119.0° | 120.0° |
| C55 | C56 | N11 | H69 | 120.4° | 120.0° |
| C55 | C56 | N11 | H70 | 120.4° | 120.0° |
| C55 | C56 | H69 | H70 | 118.9° | 120.0° |
| C55 | C56 | N11 | H71 | 180.0° | 60.0° |
| C55 | C56 | N11 | H72 | 60.0° | 59.9° |
| C55 | C56 | N11 | H73 | 60.0° | 180.0° |
| H67 | C55 | C56 | N11 | 27.5° | 60.0° |
| H67 | C55 | C56 | H69 | 92.9° | 180.0° |
| H67 | C55 | C56 | H70 | 147.8° | 60.0° |
| H68 | C55 | C56 | N11 | 146.8° | 60.0° |
| H68 | C55 | C56 | H69 | 26.4° | 60.0° |
| H68 | C55 | C56 | H70 | 92.9° | 180.0° |
| N11 | C56 | H69 | H70 | 118.8° | 120.0° |
| C56 | N11 | H71 | H72 | 120.0° | 119.9° |
| C56 | N11 | H71 | H73 | 120.0° | 120.0° |
| C56 | N11 | H72 | H73 | 120.0° | 120.0° |
| H69 | C56 | N11 | H71 | 59.6° | 180.0° |
| H69 | C56 | N11 | H72 | 179.6° | 60.1° |
| H69 | C56 | N11 | H73 | 60.4° | 60.0° |
| H70 | C56 | N11 | H71 | 59.7° | 60.0° |
| H70 | C56 | N11 | H72 | 60.4° | 179.9° |
| H70 | C56 | N11 | H73 | 179.6° | 60.0° |
| H71 | N11 | H72 | H73 | 119.9° | 120.0° |
| C57 | N12 | C66 | C52 | 178.4° | 179.9° |
| N12 | C57 | C58 | C59 | 121.8° | 119.8° |
| N12 | C57 | C58 | H74 | 122.2° | 119.8° |
| N12 | C57 | C59 | H74 | 117.2° | 120.3° |
| N12 | C57 | C58 | O15 | 148.9° | 16.9° |
| N12 | C57 | C59 | C60 | 59.0° | 177.7° |
| C57 | N12 | C66 | H75 | 180.0° | 145.0° |
| C57 | N12 | C66 | H76 | 60.0° | 25.0° |
| C57 | N12 | C66 | H77 | 60.0° | 95.0° |
| N12 | C57 | C59 | H78 | 61.0° | 62.3° |
| N12 | C57 | C59 | H79 | 179.0° | 57.7° |
| N12 | C57 | C58 | N13 | 32.4° | 163.1° |
| C66 | N12 | C57 | C58 | 54.7° | 45.1° |
| C66 | N12 | C57 | C59 | 67.0° | 164.8° |
| C66 | N12 | C57 | H74 | 176.5° | 74.8° |
| N12 | C66 | H75 | H76 | 120.0° | 120.0° |
| N12 | C66 | H75 | H77 | 120.0° | 120.0° |
| N12 | C66 | H76 | H77 | 120.0° | 120.0° |
| C58 | C57 | C59 | H74 | 116.3° | 120.3° |
| C57 | C58 | O15 | N13 | 178.6° | 180.0° |
| C58 | C57 | C59 | C60 | 174.6° | 58.4° |
| C58 | C57 | C59 | H78 | 65.4° | 178.4° |
| C58 | C57 | C59 | H79 | 54.6° | 61.6° |
| C57 | C58 | N13 | C67 | 175.5° | 179.8° |
| C57 | C58 | N13 | H85 | 4.5° | 0.1° |
| C58 | C57 | N12 | C52 | 123.5° | 135.0° |
| C59 | C57 | C58 | O15 | 27.1° | 136.6° |
| C57 | C59 | C60 | H78 | 120.0° | 120.0° |
| C57 | C59 | C60 | H79 | 120.0° | 120.0° |
| C57 | C59 | C60 | C61 | 72.8° | 59.6° |
| C57 | C59 | C60 | C62 | 106.5° | 120.7° |
| C57 | C59 | H78 | H79 | 120.1° | 120.0° |
| C59 | C57 | N12 | C52 | 114.8° | 15.2° |
| C59 | C57 | C58 | N13 | 154.2° | 43.3° |
| O15 | C58 | C57 | H74 | 88.9° | 103.0° |
| O15 | C58 | N13 | C67 | 3.1° | 0.2° |
| O15 | C58 | N13 | H85 | 176.9° | 179.9° |
| C59 | C60 | C61 | C62 | 179.3° | 179.7° |
| C59 | C60 | C61 | C63 | 179.9° | 180.0° |
| C59 | C60 | C62 | C64 | 179.8° | 179.9° |
| C60 | C59 | C57 | H74 | 58.3° | 61.9° |
| C60 | C59 | H78 | H79 | 120.0° | 120.0° |
| C59 | C60 | C61 | H80 | 0.1° | 0.1° |
| C59 | C60 | C62 | H81 | 0.3° | 0.1° |
| C60 | C61 | C63 | H80 | 180.0° | 179.9° |
| C61 | C60 | C62 | C64 | 0.5° | 0.2° |
| C60 | C61 | C63 | C65 | 0.4° | 0.0° |
| C61 | C60 | C59 | H78 | 167.3° | 60.3° |
| C61 | C60 | C59 | H79 | 47.3° | 179.6° |
| C61 | C60 | C62 | H81 | 179.5° | 179.8° |
| C60 | C61 | C63 | H82 | 179.6° | 180.0° |
| C62 | C60 | C61 | C63 | 0.6° | 0.3° |
| C60 | C62 | C64 | H81 | 180.0° | 180.0° |
| C60 | C62 | C64 | C65 | 0.2° | 0.1° |
| C62 | C60 | C59 | H78 | 13.5° | 119.4° |
| C62 | C60 | C59 | H79 | 133.5° | 0.7° |
| C62 | C60 | C61 | H80 | 179.4° | 179.8° |
| C60 | C62 | C64 | H83 | 179.8° | 180.0° |
| C61 | C63 | C65 | H82 | 180.0° | 180.0° |
| C61 | C63 | C65 | C64 | 0.1° | 0.3° |
| C61 | C63 | C65 | O16 | 179.9° | 180.0° |
| C62 | C64 | C65 | C63 | 0.0° | 0.3° |
| C62 | C64 | C65 | H83 | 180.0° | 180.0° |
| C62 | C64 | C65 | O16 | 180.0° | 180.0° |
| C63 | C65 | C64 | O16 | 180.0° | 179.7° |
| C65 | C63 | C61 | H80 | 179.6° | 180.0° |
| C63 | C65 | C64 | H83 | 179.9° | 179.7° |
| C63 | C65 | O16 | H84 | 180.0° | 90.0° |
| C65 | C64 | C62 | H81 | 179.8° | 179.9° |
| C64 | C65 | C63 | H82 | 179.9° | 179.7° |
| C64 | C65 | O16 | H84 | 0.0° | 89.7° |
| O16 | C65 | C63 | H82 | 0.1° | 0.0° |
| O16 | C65 | C64 | H83 | 0.0° | 0.0° |
| H74 | C57 | C59 | H78 | 178.3° | 58.0° |
| H74 | C57 | C59 | H79 | 61.7° | 178.1° |
| H74 | C57 | N12 | C52 | 1.7° | 105.2° |
| H74 | C57 | C58 | N13 | 89.7° | 77.1° |
| H75 | C66 | H76 | H77 | 120.0° | 120.0° |
| H75 | C66 | N12 | C52 | 1.6° | 35.0° |
| H76 | C66 | N12 | C52 | 118.4° | 155.0° |
| H77 | C66 | N12 | C52 | 121.6° | 85.1° |
| H80 | C61 | C63 | H82 | 0.4° | 0.1° |
| H81 | C62 | C64 | H83 | 0.2° | 0.0° |
| C67 | N13 | H85 | C58 | 180.0° | 179.9° |
| N13 | C67 | C68 | C69 | 123.3° | 119.7° |
| N13 | C67 | C68 | H86 | 119.1° | 119.8° |
| N13 | C67 | C69 | H86 | 120.1° | 120.4° |
| N13 | C67 | C68 | O17 | 147.5° | 38.5° |
| N13 | C67 | C69 | C70 | 69.3° | 179.5° |
| N13 | C67 | C69 | H87 | 51.4° | 59.5° |
| N13 | C67 | C69 | H88 | 170.0° | 60.6° |
| N13 | C67 | C68 | N14 | 33.8° | 141.5° |
| H85 | N13 | C67 | C68 | 112.4° | 15.9° |
| H85 | N13 | C67 | C69 | 9.4° | 103.9° |
| H85 | N13 | C67 | H86 | 129.0° | 135.7° |
| C68 | C67 | C69 | H86 | 117.6° | 120.3° |
| C67 | C68 | O17 | N14 | 178.7° | 179.9° |
| C68 | C67 | C69 | C70 | 168.4° | 61.3° |
| C68 | C67 | C69 | H87 | 70.8° | 178.8° |
| C68 | C67 | C69 | H88 | 47.7° | 58.7° |
| C67 | C68 | N14 | C72 | 175.2° | 179.5° |
| C67 | C68 | N14 | H92 | 4.8° | 0.5° |
| C68 | C67 | N13 | C58 | 67.6° | 164.1° |
| C69 | C67 | C68 | O17 | 89.2° | 81.3° |
| C67 | C69 | C70 | H87 | 120.7° | 120.0° |
| C67 | C69 | C70 | H88 | 120.7° | 120.1° |
| C67 | C69 | H87 | H88 | 117.8° | 120.1° |
| C67 | C69 | C70 | C71 | 95.3° | 174.9° |
| C67 | C69 | C70 | H89 | 144.2° | 65.0° |
| C67 | C69 | C70 | H90 | 25.2° | 54.9° |
| C69 | C67 | N13 | C58 | 170.6° | 76.2° |
| C69 | C67 | C68 | N14 | 89.5° | 98.8° |
| H86 | C67 | C68 | O17 | 28.4° | 158.3° |
| H86 | C67 | C69 | C70 | 50.8° | 59.1° |
| H86 | C67 | C69 | H87 | 171.5° | 60.9° |
| H86 | C67 | C69 | H88 | 69.9° | 179.1° |
| H86 | C67 | N13 | C58 | 51.0° | 44.3° |
| H86 | C67 | C68 | N14 | 152.8° | 21.7° |
| O17 | C68 | N14 | C72 | 3.5° | 0.6° |
| O17 | C68 | N14 | H92 | 176.5° | 179.5° |
| C70 | C69 | H87 | H88 | 117.8° | 119.9° |
| C69 | C70 | C71 | H89 | 120.5° | 120.0° |
| C69 | C70 | C71 | H90 | 120.5° | 120.0° |
| C69 | C70 | H89 | H90 | 118.5° | 119.9° |
| C69 | C70 | C71 | O18 | 16.0° | 0.0° |
| C69 | C70 | C71 | O19 | 163.7° | 180.0° |
| H87 | C69 | C70 | C71 | 25.4° | 54.9° |
| H87 | C69 | C70 | H89 | 95.0° | 175.0° |
| H87 | C69 | C70 | H90 | 145.9° | 65.1° |
| H88 | C69 | C70 | C71 | 144.0° | 65.0° |
| H88 | C69 | C70 | H89 | 23.6° | 55.0° |
| H88 | C69 | C70 | H90 | 95.5° | 175.0° |
| C71 | C70 | H89 | H90 | 118.5° | 120.0° |
| C70 | C71 | O18 | O19 | 179.7° | 180.0° |
| C70 | C71 | O19 | H91 | 179.8° | 180.0° |
| H89 | C70 | C71 | O18 | 136.5° | 120.0° |
| H89 | C70 | C71 | O19 | 43.2° | 60.0° |
| H90 | C70 | C71 | O18 | 104.5° | 120.0° |
| H90 | C70 | C71 | O19 | 75.8° | 60.1° |
| O18 | C71 | O19 | H91 | 0.0° | 0.0° |
| C72 | N14 | H92 | C68 | 180.0° | 180.0° |
| N14 | C72 | C73 | C74 | 123.1° | 119.4° |
| N14 | C72 | C73 | H93 | 120.0° | 120.2° |
| N14 | C72 | C74 | H93 | 118.8° | 119.9° |
| N14 | C72 | C73 | O20 | 117.7° | 20.0° |
| N14 | C72 | C74 | S1 | 171.6° | 145.3° |
| N14 | C72 | C74 | H94 | 51.2° | 95.0° |
| N14 | C72 | C74 | H95 | 67.9° | 24.9° |
| N14 | C72 | C73 | N15 | 64.5° | 160.0° |
| H92 | N14 | C72 | C73 | 19.4° | 71.5° |
| H92 | N14 | C72 | C74 | 102.9° | 48.3° |
| H92 | N14 | C72 | H93 | 138.9° | 168.3° |
| C73 | C72 | C74 | H93 | 117.0° | 120.3° |
| C72 | C73 | O20 | N15 | 177.8° | 180.0° |
| C73 | C72 | C74 | S1 | 64.1° | 25.5° |
| C73 | C72 | C74 | H94 | 175.4° | 145.2° |
| C73 | C72 | C74 | H95 | 56.4° | 94.9° |
| C72 | C73 | N15 | C75 | 177.3° | 180.0° |
| C72 | C73 | N15 | C79 | 0.3° | 0.3° |
| C73 | C72 | N14 | C68 | 160.5° | 108.5° |
| C74 | C72 | C73 | O20 | 5.5° | 99.4° |
| C72 | C74 | S1 | H94 | 120.5° | 119.9° |
| C72 | C74 | S1 | H95 | 120.5° | 120.2° |
| C72 | C74 | H94 | H95 | 118.5° | 120.0° |
| C72 | C74 | S1 | C2 | 111.2° | 179.3° |
| C74 | C72 | N14 | C68 | 77.1° | 131.7° |
| C74 | C72 | C73 | N15 | 172.4° | 80.6° |
| H93 | C72 | C73 | O20 | 122.4° | 140.2° |
| H93 | C72 | C74 | S1 | 52.9° | 94.8° |
| H93 | C72 | C74 | H94 | 67.6° | 24.9° |
| H93 | C72 | C74 | H95 | 173.4° | 144.8° |
| H93 | C72 | N14 | C68 | 41.1° | 11.8° |
| H93 | C72 | C73 | N15 | 55.5° | 39.8° |
| O20 | C73 | N15 | C75 | 4.9° | 0.0° |
| O20 | C73 | N15 | C79 | 178.1° | 179.6° |
| S1 | C74 | H94 | H95 | 118.5° | 120.1° |
| H94 | C74 | S1 | C2 | 9.3° | 59.5° |
| H95 | C74 | S1 | C2 | 128.3° | 60.4° |
| C75 | N15 | C79 | C73 | 177.2° | 179.7° |
| N15 | C75 | C76 | C77 | 115.4° | 117.8° |
| N15 | C75 | C76 | H96 | 123.7° | 121.0° |
| N15 | C75 | C77 | H96 | 118.0° | 119.5° |
| N15 | C75 | C76 | O21 | 22.1° | 0.1° |
| N15 | C75 | C77 | C78 | 16.0° | 22.2° |
| N15 | C75 | C77 | H97 | 103.3° | 140.5° |
| N15 | C75 | C77 | H98 | 135.4° | 96.2° |
| C75 | N15 | C79 | C78 | 23.7° | 24.5° |
| C75 | N15 | C79 | H101 | 142.5° | 94.4° |
| C75 | N15 | C79 | H102 | 95.2° | 143.2° |
| N15 | C75 | C76 | N16 | 158.3° | 180.0° |
| C79 | N15 | C75 | C76 | 114.3° | 120.7° |
| C79 | N15 | C75 | C77 | 5.1° | 1.3° |
| C79 | N15 | C75 | H96 | 122.4° | 118.3° |
| N15 | C79 | C78 | C77 | 33.1° | 37.3° |
| N15 | C79 | C78 | H101 | 118.8° | 118.9° |
| N15 | C79 | C78 | H102 | 118.8° | 118.8° |
| N15 | C79 | C78 | H99 | 152.5° | 80.8° |
| N15 | C79 | C78 | H100 | 86.3° | 155.3° |
| N15 | C79 | H101 | H102 | 123.4° | 122.4° |
| C76 | C75 | C77 | H96 | 121.0° | 121.1° |
| C75 | C76 | O21 | N16 | 179.6° | 179.9° |
| C76 | C75 | C77 | C78 | 137.0° | 97.2° |
| C76 | C75 | C77 | H97 | 17.7° | 21.1° |
| C76 | C75 | C77 | H98 | 103.6° | 144.4° |
| C75 | C76 | N16 | C80 | 168.9° | 180.0° |
| C75 | C76 | N16 | H103 | 11.1° | 0.0° |
| C76 | C75 | N15 | C73 | 68.3° | 59.6° |
| C77 | C75 | C76 | O21 | 93.3° | 117.8° |
| C75 | C77 | C78 | H97 | 119.3° | 118.3° |
| C75 | C77 | C78 | H98 | 119.4° | 118.4° |
| C75 | C77 | H97 | H98 | 121.9° | 123.3° |
| C75 | C77 | C78 | C79 | 31.0° | 35.7° |
| C75 | C77 | C78 | H99 | 150.4° | 82.6° |
| C75 | C77 | C78 | H100 | 88.4° | 153.6° |
| C77 | C75 | N15 | C73 | 172.4° | 179.0° |
| C77 | C75 | C76 | N16 | 86.3° | 62.2° |
| H96 | C75 | C76 | O21 | 145.8° | 121.0° |
| H96 | C75 | C77 | C78 | 102.0° | 141.7° |
| H96 | C75 | C77 | H97 | 138.7° | 100.0° |
| H96 | C75 | C77 | H98 | 17.4° | 23.3° |
| H96 | C75 | N15 | C73 | 55.0° | 61.4° |
| H96 | C75 | C76 | N16 | 34.6° | 59.0° |
| O21 | C76 | N16 | C80 | 10.7° | 0.0° |
| O21 | C76 | N16 | H103 | 169.3° | 180.0° |
| C78 | C77 | H97 | H98 | 121.8° | 123.3° |
| C77 | C78 | C79 | H99 | 119.4° | 118.1° |
| C77 | C78 | C79 | H100 | 119.4° | 118.0° |
| C77 | C78 | H99 | H100 | 121.7° | 123.8° |
| C77 | C78 | C79 | H101 | 151.9° | 81.5° |
| C77 | C78 | C79 | H102 | 85.7° | 156.1° |
| H97 | C77 | C78 | C79 | 88.3° | 154.0° |
| H97 | C77 | C78 | H99 | 31.1° | 35.7° |
| H97 | C77 | C78 | H100 | 152.3° | 88.1° |
| H98 | C77 | C78 | C79 | 150.4° | 82.7° |
| H98 | C77 | C78 | H99 | 90.2° | 159.0° |
| H98 | C77 | C78 | H100 | 31.0° | 35.2° |
| C79 | C78 | H99 | H100 | 121.7° | 124.0° |
| C78 | C79 | H101 | H102 | 123.4° | 122.3° |
| C78 | C79 | N15 | C73 | 153.5° | 155.8° |
| H99 | C78 | C79 | H101 | 88.7° | 160.4° |
| H99 | C78 | C79 | H102 | 33.7° | 38.0° |
| H100 | C78 | C79 | H101 | 32.5° | 36.4° |
| H100 | C78 | C79 | H102 | 154.9° | 86.0° |
| H101 | C79 | N15 | C73 | 34.7° | 85.3° |
| H102 | C79 | N15 | C73 | 87.7° | 37.1° |
| C80 | N16 | H103 | C76 | 180.0° | 180.0° |
| N16 | C80 | C81 | C82 | 122.2° | 119.9° |
| N16 | C80 | C81 | H104 | 118.9° | 120.0° |
| N16 | C80 | C82 | H104 | 120.3° | 120.0° |
| N16 | C80 | C81 | O22 | 39.0° | 0.0° |
| N16 | C80 | C82 | C83 | 101.1° | 65.1° |
| N16 | C80 | C82 | H105 | 19.5° | 55.0° |
| N16 | C80 | C82 | H106 | 138.2° | 175.0° |
| N16 | C80 | C81 | N18 | 140.0° | 180.0° |
| H103 | N16 | C80 | C81 | 123.8° | 25.0° |
| H103 | N16 | C80 | C82 | 1.9° | 95.0° |
| H103 | N16 | C80 | H104 | 117.8° | 145.0° |
| C81 | C80 | C82 | H104 | 118.9° | 120.0° |
| C80 | C81 | O22 | N18 | 178.9° | 180.0° |
| C81 | C80 | C82 | C83 | 138.1° | 175.0° |
| C81 | C80 | C82 | H105 | 101.3° | 65.0° |
| C81 | C80 | C82 | H106 | 17.4° | 55.1° |
| C80 | C81 | N18 | C86 | 176.8° | 180.0° |
| C80 | C81 | N18 | H116 | 3.2° | 0.0° |
| C81 | C80 | N16 | C76 | 56.2° | 155.0° |
| C82 | C80 | C81 | O22 | 83.3° | 120.0° |
| C80 | C82 | C83 | H105 | 120.7° | 120.0° |
| C80 | C82 | C83 | H106 | 120.7° | 120.0° |
| C80 | C82 | H105 | H106 | 118.0° | 120.0° |
| C80 | C82 | C83 | C84 | 174.7° | 180.0° |
| C80 | C82 | C83 | H107 | 64.9° | 60.0° |
| C80 | C82 | C83 | H108 | 54.4° | 60.0° |
| C82 | C80 | N16 | C76 | 178.1° | 85.1° |
| C82 | C80 | C81 | N18 | 97.8° | 60.0° |
| H104 | C80 | C81 | O22 | 157.9° | 120.0° |
| H104 | C80 | C82 | C83 | 19.2° | 55.0° |
| H104 | C80 | C82 | H105 | 139.8° | 175.0° |
| H104 | C80 | C82 | H106 | 101.5° | 65.0° |
| H104 | C80 | N16 | C76 | 62.2° | 35.0° |
| H104 | C80 | C81 | N18 | 21.1° | 60.0° |
| O22 | C81 | N18 | C86 | 2.1° | 0.0° |
| O22 | C81 | N18 | H116 | 177.9° | 180.0° |
| C83 | C82 | H105 | H106 | 118.0° | 120.0° |
| C82 | C83 | C84 | H107 | 120.4° | 120.0° |
| C82 | C83 | C84 | H108 | 120.3° | 120.0° |
| C82 | C83 | H107 | H108 | 119.0° | 120.0° |
| C82 | C83 | C84 | C85 | 142.8° | 180.0° |
| C82 | C83 | C84 | H109 | 22.4° | 60.0° |
| C82 | C83 | C84 | H110 | 96.9° | 60.1° |
| H105 | C82 | C83 | C84 | 54.1° | 60.0° |
| H105 | C82 | C83 | H107 | 174.4° | NaN° |
| H105 | C82 | C83 | H108 | 66.2° | 60.0° |
| H106 | C82 | C83 | C84 | 64.6° | 60.0° |
| H106 | C82 | C83 | H107 | 55.7° | 60.0° |
| H106 | C82 | C83 | H108 | 175.1° | 180.0° |
| C84 | C83 | H107 | H108 | 118.9° | 120.0° |
| C83 | C84 | C85 | H109 | 120.4° | 120.1° |
| C83 | C84 | C85 | H110 | 120.3° | 120.0° |
| C83 | C84 | H109 | H110 | 118.9° | 120.0° |
| C83 | C84 | C85 | N17 | 58.1° | 180.0° |
| C83 | C84 | C85 | H111 | 178.5° | 59.9° |
| C83 | C84 | C85 | H112 | 62.3° | 60.1° |
| H107 | C83 | C84 | C85 | 96.8° | 59.9° |
| H107 | C83 | C84 | H109 | 142.8° | 180.0° |
| H107 | C83 | C84 | H110 | 23.5° | 60.0° |
| H108 | C83 | C84 | C85 | 22.5° | 60.0° |
| H108 | C83 | C84 | H109 | 97.9° | 60.0° |
| H108 | C83 | C84 | H110 | 142.8° | 179.9° |
| C85 | C84 | H109 | H110 | 118.9° | 119.9° |
| C84 | C85 | N17 | H111 | 120.5° | 120.0° |
| C84 | C85 | N17 | H112 | 120.4° | 120.0° |
| C84 | C85 | H111 | H112 | 118.7° | 120.0° |
| C84 | C85 | N17 | H113 | 180.0° | 179.9° |
| C84 | C85 | N17 | H114 | 60.0° | 60.0° |
| C84 | C85 | N17 | H115 | 60.0° | 60.1° |
| H109 | C84 | C85 | N17 | 62.2° | 60.0° |
| H109 | C84 | C85 | H111 | 58.2° | 180.0° |
| H109 | C84 | C85 | H112 | 177.3° | 60.0° |
| H110 | C84 | C85 | N17 | 178.4° | 60.0° |
| H110 | C84 | C85 | H111 | 61.1° | 60.0° |
| H110 | C84 | C85 | H112 | 58.0° | 180.0° |
| N17 | C85 | H111 | H112 | 118.7° | 120.0° |
| C85 | N17 | H113 | H114 | 120.0° | 120.0° |
| C85 | N17 | H113 | H115 | 120.0° | 120.0° |
| C85 | N17 | H114 | H115 | 120.0° | 120.0° |
| H111 | C85 | N17 | H113 | 59.6° | 60.0° |
| H111 | C85 | N17 | H114 | 179.5° | 180.0° |
| H111 | C85 | N17 | H115 | 60.4° | 60.0° |
| H112 | C85 | N17 | H113 | 59.5° | 60.0° |
| H112 | C85 | N17 | H114 | 60.4° | 60.0° |
| H112 | C85 | N17 | H115 | 179.5° | 180.0° |
| H113 | N17 | H114 | H115 | 119.9° | 120.0° |
| C86 | N18 | H116 | C81 | 180.0° | 180.0° |
| N18 | C86 | C87 | C88 | 122.2° | 120.0° |
| N18 | C86 | C87 | H117 | 120.0° | 120.0° |
| N18 | C86 | C88 | H117 | 118.8° | 120.0° |
| N18 | C86 | C87 | O23 | 142.9° | 0.0° |
| N18 | C86 | C88 | S2 | 169.1° | 60.0° |
| N18 | C86 | C88 | H118 | 48.4° | 60.0° |
| N18 | C86 | C88 | H119 | 70.1° | 180.0° |
| N18 | C86 | C87 | N19 | 37.4° | 180.0° |
| H116 | N18 | C86 | C87 | 23.8° | 25.0° |
| H116 | N18 | C86 | C88 | 98.6° | 95.0° |
| H116 | N18 | C86 | H117 | 143.2° | 145.0° |
| C87 | C86 | C88 | H117 | 117.9° | 120.0° |
| C86 | C87 | O23 | N19 | 179.7° | 180.0° |
| C87 | C86 | C88 | S2 | 67.5° | 180.0° |
| C87 | C86 | C88 | H118 | 171.8° | 60.0° |
| C87 | C86 | C88 | H119 | 53.3° | 60.0° |
| C86 | C87 | N19 | H121 | 179.7° | 0.0° |
| C86 | C87 | N19 | H122 | 0.3° | 180.0° |
| C87 | C86 | N18 | C81 | 156.3° | 155.0° |
| C88 | C86 | C87 | O23 | 94.8° | 120.0° |
| C86 | C88 | S2 | H118 | 120.7° | 120.0° |
| C86 | C88 | S2 | H119 | 120.7° | 120.0° |
| C86 | C88 | H118 | H119 | 117.8° | 120.0° |
| C86 | C88 | S2 | H120 | 180.0° | 180.0° |
| C88 | C86 | N18 | C81 | 81.3° | 85.0° |
| C88 | C86 | C87 | N19 | 84.9° | 60.0° |
| H117 | C86 | C87 | O23 | 23.0° | 120.0° |
| H117 | C86 | C88 | S2 | 50.4° | 60.0° |
| H117 | C86 | C88 | H118 | 70.3° | 180.0° |
| H117 | C86 | C88 | H119 | 171.1° | 60.0° |
| H117 | C86 | N18 | C81 | 36.8° | 35.0° |
| H117 | C86 | C87 | N19 | 157.3° | 60.0° |
| O23 | C87 | N19 | H121 | 0.0° | 179.9° |
| O23 | C87 | N19 | H122 | 180.0° | 0.0° |
| S2 | C88 | H118 | H119 | 117.8° | 120.0° |
| H118 | C88 | S2 | H120 | 59.3° | 60.0° |
| H119 | C88 | S2 | H120 | 59.2° | 60.0° |
| H121 | N19 | H122 | C87 | 180.0° | 179.9° |
| N1 | C1 | C2 | S1 | 113.1° | 170.5° |
