PRD_000943
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | N5 | sing | 1.47Å | 1.47Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.37Å | 1.33Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | N6 | sing | 1.33Å | 1.33Å | |
| C20 | N7 | doub | 1.33Å | 1.33Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| N7 | H40 | sing | 0.97Å | 1.00Å | |
| N8 | C21 | sing | 1.47Å | 1.46Å | |
| N8 | C25 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C23 | sing | 1.54Å | 1.54Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | O5 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.55Å | 1.49Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.55Å | 1.50Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N9 | C26 | sing | 1.46Å | 1.46Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| N10 | C31 | sing | 1.46Å | 1.46Å | |
| N10 | H57 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.21Å | 1.24Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C33 | H60 | sing | 1.09Å | 1.10Å | |
| C33 | H61 | sing | 1.09Å | 1.10Å | |
| N11 | C34 | sing | 1.47Å | 1.45Å | |
| N11 | H62 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| C35 | O8 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | S1 | sing | 1.81Å | 1.80Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| S1 | C38 | sing | 1.81Å | 1.79Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| C38 | H70 | sing | 1.09Å | 1.10Å | |
| N12 | C39 | sing | 1.46Å | 1.45Å | |
| N12 | H71 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C39 | C41 | sing | 1.53Å | 1.54Å | |
| C39 | H72 | sing | 1.09Å | 1.10Å | |
| C40 | O9 | doub | 1.21Å | 1.23Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.52Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| C42 | H76 | sing | 1.09Å | 1.10Å | |
| C43 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C43 | H79 | sing | 1.09Å | 1.10Å | |
| N13 | C44 | sing | 1.47Å | 1.45Å | |
| N13 | H80 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.53Å | |
| C44 | H81 | sing | 1.09Å | 1.10Å | |
| C45 | O10 | doub | 1.21Å | 1.22Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C46 | H83 | sing | 1.09Å | 1.10Å | |
| C47 | C48 | sing | 1.53Å | 1.52Å | |
| C47 | H84 | sing | 1.09Å | 1.10Å | |
| C47 | H85 | sing | 1.09Å | 1.10Å | |
| C48 | N14 | sing | 1.47Å | 1.46Å | |
| C48 | H86 | sing | 1.09Å | 1.10Å | |
| C48 | H87 | sing | 1.09Å | 1.10Å | |
| N14 | C49 | sing | 1.37Å | 1.33Å | |
| N14 | H88 | sing | 0.97Å | 1.00Å | |
| C49 | N15 | sing | 1.33Å | 1.33Å | |
| C49 | N16 | doub | 1.33Å | 1.33Å | |
| N15 | H89 | sing | 0.97Å | 1.00Å | |
| N15 | H90 | sing | 0.97Å | 1.00Å | |
| N16 | H91 | sing | 0.97Å | 1.00Å | |
| N16 | H92 | sing | 0.97Å | 1.00Å | |
| N17 | C50 | sing | 1.47Å | 1.46Å | |
| N17 | C54 | sing | 1.47Å | 1.48Å | |
| C50 | C51 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.54Å | 1.53Å | |
| C50 | H93 | sing | 1.09Å | 1.10Å | |
| C51 | O11 | doub | 1.21Å | 1.22Å | |
| C52 | C53 | sing | 1.55Å | 1.48Å | |
| C52 | H94 | sing | 1.09Å | 1.10Å | |
| C52 | H95 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.55Å | 1.50Å | |
| C53 | H96 | sing | 1.09Å | 1.10Å | |
| C53 | H97 | sing | 1.09Å | 1.10Å | |
| C54 | H98 | sing | 1.09Å | 1.10Å | |
| C54 | H99 | sing | 1.09Å | 1.10Å | |
| C55 | O12 | doub | 1.21Å | 1.23Å | |
| C55 | C56 | sing | 1.51Å | 1.50Å | |
| N18 | C56 | sing | 1.46Å | 1.46Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C57 | C60 | sing | 1.53Å | 1.53Å | |
| C58 | C59 | sing | 1.53Å | 1.54Å | |
| C58 | C60 | sing | 1.53Å | 1.54Å | |
| C59 | N19 | sing | 1.47Å | 1.46Å | |
| N19 | C63 | sing | 1.35Å | 1.34Å | |
| C61 | C62 | sing | 1.53Å | 1.52Å | |
| O13 | C63 | doub | 1.21Å | 1.22Å | |
| C62 | C63 | sing | 1.51Å | 1.52Å | |
| N18 | H100 | sing | 0.97Å | 1.00Å | |
| C56 | H101 | sing | 1.09Å | 1.10Å | |
| C57 | H102 | sing | 1.09Å | 1.10Å | |
| C57 | H103 | sing | 1.09Å | 1.10Å | |
| C58 | H104 | sing | 1.09Å | 1.10Å | |
| C58 | H105 | sing | 1.09Å | 1.10Å | |
| C59 | H106 | sing | 1.09Å | 1.10Å | |
| C59 | H107 | sing | 1.09Å | 1.10Å | |
| C60 | H108 | sing | 1.09Å | 1.10Å | |
| C60 | H109 | sing | 1.09Å | 1.10Å | |
| N19 | H110 | sing | 0.97Å | 1.00Å | |
| C61 | H111 | sing | 1.09Å | 1.10Å | |
| C61 | H112 | sing | 1.09Å | 1.10Å | |
| C61 | H113 | sing | 1.09Å | 1.10Å | |
| C62 | H114 | sing | 1.09Å | 1.10Å | |
| C62 | H115 | sing | 1.09Å | 1.10Å | |
| N20 | C64 | sing | 1.46Å | 1.47Å | |
| N20 | H116 | sing | 0.97Å | 1.00Å | |
| C64 | C65 | sing | 1.51Å | 1.53Å | |
| C64 | C66 | sing | 1.53Å | 1.54Å | |
| C64 | H117 | sing | 1.09Å | 1.10Å | |
| C65 | O14 | doub | 1.21Å | 1.23Å | |
| C66 | C67 | sing | 1.53Å | 1.52Å | |
| C66 | C68 | sing | 1.53Å | 1.52Å | |
| C66 | H118 | sing | 1.09Å | 1.10Å | |
| C67 | H119 | sing | 1.09Å | 1.10Å | |
| C67 | H120 | sing | 1.09Å | 1.10Å | |
| C67 | H121 | sing | 1.09Å | 1.10Å | |
| C68 | H122 | sing | 1.09Å | 1.10Å | |
| C68 | H123 | sing | 1.09Å | 1.10Å | |
| C68 | H124 | sing | 1.09Å | 1.10Å | |
| N21 | C69 | sing | 1.47Å | 1.47Å | |
| N21 | H125 | sing | 0.97Å | 1.00Å | |
| C69 | C70 | sing | 1.51Å | 1.53Å | |
| C69 | C71 | sing | 1.53Å | 1.53Å | |
| C69 | H126 | sing | 1.09Å | 1.10Å | |
| C70 | O15 | doub | 1.21Å | 1.23Å | |
| C70 | O16 | sing | 1.34Å | 59.08Å | |
| C71 | C72 | sing | 1.53Å | 1.52Å | |
| C71 | H127 | sing | 1.09Å | 1.10Å | |
| C71 | H128 | sing | 1.09Å | 1.10Å | |
| C72 | C73 | sing | 1.53Å | 1.52Å | |
| C72 | H129 | sing | 1.09Å | 1.10Å | |
| C72 | H130 | sing | 1.09Å | 1.10Å | |
| C73 | N22 | sing | 1.47Å | 1.46Å | |
| C73 | H131 | sing | 1.09Å | 1.10Å | |
| C73 | H132 | sing | 1.09Å | 1.10Å | |
| N22 | C74 | sing | 1.37Å | 1.33Å | |
| N22 | H133 | sing | 0.97Å | 1.00Å | |
| C74 | N23 | sing | 1.33Å | 1.33Å | |
| C74 | N24 | doub | 1.33Å | 1.33Å | |
| N23 | H134 | sing | 0.97Å | 1.00Å | |
| N23 | H135 | sing | 0.97Å | 1.00Å | |
| N24 | H136 | sing | 0.97Å | 1.00Å | |
| N24 | H137 | sing | 0.97Å | 1.00Å | |
| O16 | H138 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C10 | N4 | sing | 1.35Å | 1.33Å | |
| C16 | N8 | sing | 1.35Å | 1.34Å | |
| C22 | N9 | sing | 1.35Å | 1.33Å | |
| C27 | N10 | sing | 1.35Å | 1.33Å | |
| C32 | N11 | sing | 1.35Å | 1.33Å | |
| C35 | N12 | sing | 1.35Å | 1.33Å | |
| C40 | N13 | sing | 1.35Å | 1.33Å | |
| C45 | N17 | sing | 1.35Å | 1.34Å | |
| C51 | N18 | sing | 1.35Å | 1.33Å | |
| C55 | N20 | sing | 1.35Å | 1.33Å | |
| C65 | N21 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.9° | 120.0° |
| O1 | C1 | N1 | 121.2° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.4° |
| C2 | C1 | N1 | 117.9° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.0° | 120.0° |
| N1 | C3 | C4 | 112.7° | 109.5° |
| N1 | C3 | C5 | 109.9° | 109.5° |
| N1 | C3 | H5 | 108.8° | 109.4° |
| C3 | N1 | C1 | 124.1° | 120.0° |
| H4 | N1 | C1 | 118.0° | 120.0° |
| C4 | C3 | C5 | 109.5° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N3 | 115.7° | 120.0° |
| C5 | C3 | H5 | 107.9° | 109.5° |
| C3 | C5 | C6 | 113.6° | 109.5° |
| C3 | C5 | H6 | 108.4° | 109.4° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| O2 | C4 | N3 | 123.6° | 120.0° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | C7 | 111.8° | 109.5° |
| C5 | C6 | H8 | 108.9° | 109.5° |
| C5 | C6 | H9 | 108.9° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | H8 | 108.9° | 109.5° |
| C7 | C6 | H9 | 108.9° | 109.4° |
| C6 | C7 | C8 | 111.6° | 109.5° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| C8 | C7 | H10 | 108.9° | 109.5° |
| C8 | C7 | H11 | 108.9° | 109.5° |
| C7 | C8 | N2 | 111.9° | 109.5° |
| C7 | C8 | H12 | 108.8° | 109.5° |
| C7 | C8 | H13 | 108.9° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| N2 | C8 | H12 | 108.9° | 109.4° |
| N2 | C8 | H13 | 108.8° | 109.5° |
| C8 | N2 | H14 | 109.5° | 109.5° |
| C8 | N2 | H15 | 109.5° | 109.5° |
| C8 | N2 | H16 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H14 | N2 | H15 | 109.5° | 109.5° |
| H14 | N2 | H16 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.4° | 109.4° |
| C9 | N3 | H17 | 118.3° | 120.0° |
| N3 | C9 | C10 | 110.0° | 109.5° |
| N3 | C9 | C11 | 109.6° | 109.4° |
| N3 | C9 | H18 | 109.6° | 109.4° |
| C9 | N3 | C4 | 123.3° | 120.0° |
| H17 | N3 | C4 | 118.3° | 120.0° |
| C10 | C9 | C11 | 110.2° | 109.5° |
| C10 | C9 | H18 | 108.7° | 109.5° |
| C9 | C10 | O3 | 120.2° | 120.0° |
| C9 | C10 | N4 | 116.8° | 120.0° |
| C11 | C9 | H18 | 108.7° | 109.5° |
| C9 | C11 | C12 | 119.2° | 109.5° |
| C9 | C11 | H19 | 107.0° | 109.5° |
| C9 | C11 | H20 | 107.0° | 109.4° |
| O3 | C10 | N4 | 123.1° | 120.0° |
| C12 | C11 | H19 | 107.0° | 109.5° |
| C12 | C11 | H20 | 107.0° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.4° |
| C11 | C12 | C14 | 109.4° | 109.5° |
| C11 | C12 | H21 | 108.6° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | C14 | 110.2° | 109.5° |
| C13 | C12 | H21 | 108.7° | 109.5° |
| C12 | C13 | H22 | 109.5° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C13 | H24 | 109.5° | 109.5° |
| C14 | C12 | H21 | 108.7° | 109.4° |
| C12 | C14 | H25 | 109.5° | 109.5° |
| C12 | C14 | H26 | 109.4° | 109.5° |
| C12 | C14 | H27 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.4° |
| H22 | C13 | H24 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.4° | 109.5° |
| H25 | C14 | H26 | 109.5° | 109.4° |
| H25 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.5° |
| C15 | N4 | H28 | 118.8° | 120.0° |
| N4 | C15 | C16 | 112.7° | 109.5° |
| N4 | C15 | C17 | 110.9° | 109.5° |
| N4 | C15 | H29 | 108.6° | 109.5° |
| C15 | N4 | C10 | 122.4° | 120.0° |
| H28 | N4 | C10 | 118.8° | 120.0° |
| C16 | C15 | C17 | 108.9° | 109.5° |
| C16 | C15 | H29 | 107.8° | 109.5° |
| C15 | C16 | O4 | 120.0° | 120.0° |
| C15 | C16 | N8 | 117.3° | 120.0° |
| C17 | C15 | H29 | 107.7° | 109.5° |
| C15 | C17 | C18 | 114.2° | 109.4° |
| C15 | C17 | H30 | 108.3° | 109.4° |
| C15 | C17 | H31 | 108.3° | 109.5° |
| O4 | C16 | N8 | 122.7° | 120.0° |
| C18 | C17 | H30 | 108.3° | 109.5° |
| C18 | C17 | H31 | 108.3° | 109.5° |
| C17 | C18 | C19 | 112.4° | 109.4° |
| C17 | C18 | H32 | 108.7° | 109.5° |
| C17 | C18 | H33 | 108.7° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.6° |
| C19 | C18 | H32 | 108.7° | 109.4° |
| C19 | C18 | H33 | 108.7° | 109.4° |
| C18 | C19 | N5 | 110.8° | 109.4° |
| C18 | C19 | H34 | 109.1° | 109.5° |
| C18 | C19 | H35 | 109.2° | 109.5° |
| H32 | C18 | H33 | 109.4° | 109.5° |
| N5 | C19 | H34 | 109.1° | 109.4° |
| N5 | C19 | H35 | 109.1° | 109.4° |
| C19 | N5 | C20 | 125.4° | 120.0° |
| C19 | N5 | H36 | 117.3° | 120.0° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| C20 | N5 | H36 | 117.3° | 120.0° |
| N5 | C20 | N6 | 121.3° | 120.0° |
| N5 | C20 | N7 | 119.4° | 120.0° |
| N6 | C20 | N7 | 119.3° | 120.0° |
| C20 | N6 | H37 | 120.0° | 120.0° |
| C20 | N6 | H38 | 120.0° | 120.0° |
| C20 | N7 | H39 | 120.0° | 120.0° |
| C20 | N7 | H40 | 120.0° | 119.9° |
| H37 | N6 | H38 | 120.0° | 120.0° |
| H39 | N7 | H40 | 120.0° | 120.1° |
| C21 | N8 | C25 | 111.7° | 108.7° |
| N8 | C21 | C22 | 110.6° | 109.9° |
| N8 | C21 | C23 | 103.8° | 107.3° |
| N8 | C21 | H41 | 111.1° | 109.9° |
| C21 | N8 | C16 | 118.5° | 125.7° |
| N8 | C25 | C24 | 103.1° | 104.7° |
| N8 | C25 | H46 | 111.1° | 110.4° |
| N8 | C25 | H47 | 111.0° | 110.3° |
| C25 | N8 | C16 | 129.4° | 125.6° |
| C22 | C21 | C23 | 111.0° | 109.9° |
| C22 | C21 | H41 | 110.2° | 109.9° |
| C21 | C22 | O5 | 120.2° | 120.0° |
| C21 | C22 | N9 | 116.3° | 120.0° |
| C23 | C21 | H41 | 110.0° | 110.0° |
| C21 | C23 | C24 | 105.6° | 102.9° |
| C21 | C23 | H42 | 110.4° | 110.7° |
| C21 | C23 | H43 | 110.4° | 110.8° |
| O5 | C22 | N9 | 123.5° | 120.0° |
| C24 | C23 | H42 | 110.4° | 110.7° |
| C24 | C23 | H43 | 110.5° | 110.7° |
| C23 | C24 | C25 | 105.8° | 101.5° |
| C23 | C24 | H44 | 110.4° | 111.0° |
| C23 | C24 | H45 | 110.4° | 111.0° |
| H42 | C23 | H43 | 109.5° | 110.8° |
| C25 | C24 | H44 | 110.4° | 111.2° |
| C25 | C24 | H45 | 110.4° | 110.9° |
| C24 | C25 | H46 | 111.0° | 110.5° |
| C24 | C25 | H47 | 111.1° | 110.3° |
| H44 | C24 | H45 | 109.5° | 111.0° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| C26 | N9 | H48 | 118.7° | 120.0° |
| N9 | C26 | C27 | 109.4° | 109.5° |
| N9 | C26 | C28 | 111.0° | 109.5° |
| N9 | C26 | H49 | 109.9° | 109.5° |
| C26 | N9 | C22 | 122.5° | 120.0° |
| H48 | N9 | C22 | 118.8° | 120.0° |
| C27 | C26 | C28 | 108.6° | 109.4° |
| C27 | C26 | H49 | 109.0° | 109.5° |
| C26 | C27 | O6 | 120.2° | 120.0° |
| C26 | C27 | N10 | 116.4° | 120.0° |
| C28 | C26 | H49 | 108.8° | 109.5° |
| C26 | C28 | C29 | 110.6° | 109.5° |
| C26 | C28 | C30 | 110.2° | 109.5° |
| C26 | C28 | H50 | 108.2° | 109.5° |
| O6 | C27 | N10 | 123.3° | 120.0° |
| C29 | C28 | C30 | 111.0° | 109.5° |
| C29 | C28 | H50 | 108.4° | 109.4° |
| C28 | C29 | H51 | 109.5° | 109.4° |
| C28 | C29 | H52 | 109.5° | 109.5° |
| C28 | C29 | H53 | 109.5° | 109.4° |
| C30 | C28 | H50 | 108.4° | 109.5° |
| C28 | C30 | H54 | 109.5° | 109.5° |
| C28 | C30 | H55 | 109.5° | 109.5° |
| C28 | C30 | H56 | 109.5° | 109.5° |
| H51 | C29 | H52 | 109.5° | 109.5° |
| H51 | C29 | H53 | 109.4° | 109.5° |
| H52 | C29 | H53 | 109.5° | 109.6° |
| H54 | C30 | H55 | 109.5° | 109.5° |
| H54 | C30 | H56 | 109.5° | 109.5° |
| H55 | C30 | H56 | 109.5° | 109.4° |
| C31 | N10 | H57 | 118.9° | 120.0° |
| N10 | C31 | C32 | 109.6° | 109.5° |
| N10 | C31 | C33 | 110.7° | 109.5° |
| N10 | C31 | H58 | 109.2° | 109.4° |
| C31 | N10 | C27 | 122.3° | 120.0° |
| H57 | N10 | C27 | 118.8° | 120.0° |
| C32 | C31 | C33 | 110.4° | 109.5° |
| C32 | C31 | H58 | 108.5° | 109.5° |
| C31 | C32 | O7 | 121.0° | 120.0° |
| C31 | C32 | N11 | 115.7° | 120.0° |
| C33 | C31 | H58 | 108.5° | 109.4° |
| C31 | C33 | H59 | 109.5° | 109.4° |
| C31 | C33 | H60 | 109.4° | 109.5° |
| C31 | C33 | H61 | 109.5° | 109.5° |
| O7 | C32 | N11 | 123.3° | 120.0° |
| H59 | C33 | H60 | 109.5° | 109.5° |
| H59 | C33 | H61 | 109.4° | 109.5° |
| H60 | C33 | H61 | 109.5° | 109.5° |
| C34 | N11 | H62 | 118.9° | 120.0° |
| N11 | C34 | C35 | 107.7° | 109.5° |
| N11 | C34 | C36 | 109.8° | 109.5° |
| N11 | C34 | H63 | 110.2° | 109.5° |
| C34 | N11 | C32 | 122.3° | 120.0° |
| H62 | N11 | C32 | 118.9° | 120.0° |
| C35 | C34 | C36 | 110.9° | 109.5° |
| C35 | C34 | H63 | 109.2° | 109.4° |
| C34 | C35 | O8 | 120.7° | 120.0° |
| C34 | C35 | N12 | 116.2° | 120.0° |
| C36 | C34 | H63 | 109.1° | 109.5° |
| C34 | C36 | C37 | 114.7° | 109.5° |
| C34 | C36 | H64 | 108.1° | 109.5° |
| C34 | C36 | H65 | 108.1° | 109.4° |
| O8 | C35 | N12 | 123.1° | 120.0° |
| C37 | C36 | H64 | 108.2° | 109.5° |
| C37 | C36 | H65 | 108.2° | 109.5° |
| C36 | C37 | S1 | 111.8° | 109.5° |
| C36 | C37 | H66 | 108.9° | 109.5° |
| C36 | C37 | H67 | 108.9° | 109.5° |
| H64 | C36 | H65 | 109.5° | 109.4° |
| S1 | C37 | H66 | 108.9° | 109.5° |
| S1 | C37 | H67 | 108.9° | 109.5° |
| C37 | S1 | C38 | 101.0° | 103.0° |
| H66 | C37 | H67 | 109.5° | 109.5° |
| S1 | C38 | H68 | 109.5° | 109.5° |
| S1 | C38 | H69 | 109.5° | 109.5° |
| S1 | C38 | H70 | 109.5° | 109.5° |
| H68 | C38 | H69 | 109.5° | 109.5° |
| H68 | C38 | H70 | 109.5° | 109.5° |
| H69 | C38 | H70 | 109.4° | 109.4° |
| C39 | N12 | H71 | 119.0° | 120.0° |
| N12 | C39 | C40 | 110.4° | 109.5° |
| N12 | C39 | C41 | 111.5° | 109.5° |
| N12 | C39 | H72 | 109.4° | 109.5° |
| C39 | N12 | C35 | 122.0° | 120.0° |
| H71 | N12 | C35 | 119.0° | 120.0° |
| C40 | C39 | C41 | 108.6° | 109.5° |
| C40 | C39 | H72 | 108.5° | 109.4° |
| C39 | C40 | O9 | 120.8° | 120.0° |
| C39 | C40 | N13 | 115.6° | 120.0° |
| C41 | C39 | H72 | 108.3° | 109.5° |
| C39 | C41 | C42 | 110.0° | 109.5° |
| C39 | C41 | C43 | 110.3° | 109.5° |
| C39 | C41 | H73 | 108.4° | 109.5° |
| O9 | C40 | N13 | 123.6° | 120.0° |
| C42 | C41 | C43 | 111.0° | 109.5° |
| C42 | C41 | H73 | 108.6° | 109.5° |
| C41 | C42 | H74 | 109.5° | 109.5° |
| C41 | C42 | H75 | 109.5° | 109.5° |
| C41 | C42 | H76 | 109.5° | 109.5° |
| C43 | C41 | H73 | 108.5° | 109.4° |
| C41 | C43 | H77 | 109.5° | 109.5° |
| C41 | C43 | H78 | 109.5° | 109.5° |
| C41 | C43 | H79 | 109.4° | 109.5° |
| H74 | C42 | H75 | 109.5° | 109.5° |
| H74 | C42 | H76 | 109.5° | 109.5° |
| H75 | C42 | H76 | 109.4° | 109.5° |
| H77 | C43 | H78 | 109.4° | 109.5° |
| H77 | C43 | H79 | 109.5° | 109.4° |
| H78 | C43 | H79 | 109.5° | 109.5° |
| C44 | N13 | H80 | 118.7° | 119.9° |
| N13 | C44 | C45 | 109.7° | 109.5° |
| N13 | C44 | C46 | 110.3° | 109.5° |
| N13 | C44 | H81 | 109.7° | 109.4° |
| C44 | N13 | C40 | 122.6° | 120.0° |
| H80 | N13 | C40 | 118.7° | 120.0° |
| C45 | C44 | C46 | 109.5° | 109.5° |
| C45 | C44 | H81 | 108.9° | 109.5° |
| C44 | C45 | O10 | 120.2° | 120.0° |
| C44 | C45 | N17 | 117.3° | 120.0° |
| C46 | C44 | H81 | 108.7° | 109.4° |
| C44 | C46 | C47 | 114.8° | 109.5° |
| C44 | C46 | H82 | 108.1° | 109.4° |
| C44 | C46 | H83 | 108.1° | 109.4° |
| O10 | C45 | N17 | 122.6° | 120.1° |
| C47 | C46 | H82 | 108.1° | 109.5° |
| C47 | C46 | H83 | 108.1° | 109.5° |
| C46 | C47 | C48 | 113.0° | 109.5° |
| C46 | C47 | H84 | 108.6° | 109.5° |
| C46 | C47 | H85 | 108.6° | 109.6° |
| H82 | C46 | H83 | 109.5° | 109.5° |
| C48 | C47 | H84 | 108.5° | 109.4° |
| C48 | C47 | H85 | 108.6° | 109.5° |
| C47 | C48 | N14 | 112.6° | 109.5° |
| C47 | C48 | H86 | 108.7° | 109.5° |
| C47 | C48 | H87 | 108.7° | 109.5° |
| H84 | C47 | H85 | 109.5° | 109.4° |
| N14 | C48 | H86 | 108.7° | 109.5° |
| N14 | C48 | H87 | 108.7° | 109.4° |
| C48 | N14 | C49 | 124.9° | 120.0° |
| C48 | N14 | H88 | 117.6° | 120.0° |
| H86 | C48 | H87 | 109.5° | 109.5° |
| C49 | N14 | H88 | 117.6° | 119.9° |
| N14 | C49 | N15 | 120.8° | 119.9° |
| N14 | C49 | N16 | 119.6° | 120.0° |
| N15 | C49 | N16 | 119.5° | 120.0° |
| C49 | N15 | H89 | 120.0° | 120.0° |
| C49 | N15 | H90 | 120.0° | 119.9° |
| C49 | N16 | H91 | 120.0° | 119.9° |
| C49 | N16 | H92 | 120.0° | 120.0° |
| H89 | N15 | H90 | 120.0° | 120.0° |
| H91 | N16 | H92 | 120.0° | 120.0° |
| C50 | N17 | C54 | 112.1° | 108.7° |
| N17 | C50 | C51 | 113.7° | 109.9° |
| N17 | C50 | C52 | 103.4° | 107.3° |
| N17 | C50 | H93 | 110.5° | 109.9° |
| C50 | N17 | C45 | 120.5° | 125.6° |
| N17 | C54 | C53 | 103.5° | 104.7° |
| N17 | C54 | H98 | 110.9° | 110.4° |
| N17 | C54 | H99 | 110.9° | 110.4° |
| C54 | N17 | C45 | 127.3° | 125.7° |
| C51 | C50 | C52 | 110.2° | 109.9° |
| C51 | C50 | H93 | 109.5° | 109.9° |
| C50 | C51 | O11 | 120.4° | 120.0° |
| C50 | C51 | N18 | 115.4° | 120.0° |
| C52 | C50 | H93 | 109.4° | 110.0° |
| C50 | C52 | C53 | 104.9° | 102.9° |
| C50 | C52 | H94 | 110.6° | 110.8° |
| C50 | C52 | H95 | 110.6° | 110.7° |
| O11 | C51 | N18 | 124.2° | 120.0° |
| C53 | C52 | H94 | 110.6° | 110.7° |
| C53 | C52 | H95 | 110.6° | 110.7° |
| C52 | C53 | C54 | 106.1° | 101.5° |
| C52 | C53 | H96 | 110.3° | 111.0° |
| C52 | C53 | H97 | 110.3° | 111.0° |
| H94 | C52 | H95 | 109.5° | 110.8° |
| C54 | C53 | H96 | 110.3° | 111.2° |
| C54 | C53 | H97 | 110.3° | 110.9° |
| C53 | C54 | H98 | 110.9° | 110.5° |
| C53 | C54 | H99 | 110.9° | 110.3° |
| H96 | C53 | H97 | 109.5° | 110.9° |
| H98 | C54 | H99 | 109.5° | 110.5° |
| O12 | C55 | C56 | 120.2° | 120.0° |
| O12 | C55 | N20 | 122.5° | 120.0° |
| C55 | C56 | N18 | 106.9° | 109.5° |
| C55 | C56 | C57 | 108.4° | 109.5° |
| C55 | C56 | H101 | 110.9° | 109.5° |
| C56 | C55 | N20 | 117.3° | 120.0° |
| N18 | C56 | C57 | 108.3° | 109.5° |
| C56 | N18 | H100 | 117.8° | 120.0° |
| N18 | C56 | H101 | 111.6° | 109.5° |
| C56 | N18 | C51 | 124.4° | 120.0° |
| C56 | C57 | C60 | 115.0° | 109.5° |
| C57 | C56 | H101 | 110.6° | 109.4° |
| C56 | C57 | H102 | 108.1° | 109.5° |
| C56 | C57 | H103 | 108.1° | 109.5° |
| C57 | C60 | C58 | 113.8° | 109.5° |
| C60 | C57 | H102 | 108.1° | 109.4° |
| C60 | C57 | H103 | 108.1° | 109.5° |
| C57 | C60 | H108 | 108.4° | 109.4° |
| C57 | C60 | H109 | 108.4° | 109.5° |
| C59 | C58 | C60 | 116.2° | 109.4° |
| C58 | C59 | N19 | 114.8° | 109.5° |
| C59 | C58 | H104 | 107.8° | 109.5° |
| C59 | C58 | H105 | 107.8° | 109.5° |
| C58 | C59 | H106 | 108.1° | 109.5° |
| C58 | C59 | H107 | 108.1° | 109.5° |
| C60 | C58 | H104 | 107.7° | 109.5° |
| C60 | C58 | H105 | 107.7° | 109.5° |
| C58 | C60 | H108 | 108.4° | 109.4° |
| C58 | C60 | H109 | 108.4° | 109.5° |
| C59 | N19 | C63 | 124.2° | 120.0° |
| N19 | C59 | H106 | 108.1° | 109.4° |
| N19 | C59 | H107 | 108.1° | 109.5° |
| C59 | N19 | H110 | 117.9° | 119.9° |
| N19 | C63 | O13 | 123.1° | 120.0° |
| N19 | C63 | C62 | 117.6° | 120.0° |
| C63 | N19 | H110 | 117.9° | 120.0° |
| C61 | C62 | C63 | 110.2° | 109.5° |
| C62 | C61 | H111 | 109.5° | 109.5° |
| C62 | C61 | H112 | 109.5° | 109.5° |
| C62 | C61 | H113 | 109.5° | 109.5° |
| C61 | C62 | H114 | 109.3° | 109.4° |
| C61 | C62 | H115 | 109.3° | 109.5° |
| O13 | C63 | C62 | 119.3° | 120.0° |
| C63 | C62 | H114 | 109.3° | 109.5° |
| C63 | C62 | H115 | 109.3° | 109.5° |
| H100 | N18 | C51 | 117.8° | 120.0° |
| H102 | C57 | H103 | 109.5° | 109.5° |
| H104 | C58 | H105 | 109.5° | 109.5° |
| H106 | C59 | H107 | 109.5° | 109.5° |
| H108 | C60 | H109 | 109.4° | 109.5° |
| H111 | C61 | H112 | 109.5° | 109.5° |
| H111 | C61 | H113 | 109.5° | 109.4° |
| H112 | C61 | H113 | 109.4° | 109.4° |
| H114 | C62 | H115 | 109.4° | 109.4° |
| C64 | N20 | H116 | 119.1° | 120.0° |
| N20 | C64 | C65 | 109.8° | 109.5° |
| N20 | C64 | C66 | 111.4° | 109.5° |
| N20 | C64 | H117 | 109.5° | 109.5° |
| C64 | N20 | C55 | 121.8° | 120.0° |
| H116 | N20 | C55 | 119.1° | 120.0° |
| C65 | C64 | C66 | 108.9° | 109.4° |
| C65 | C64 | H117 | 108.6° | 109.5° |
| C64 | C65 | O14 | 120.2° | 120.0° |
| C64 | C65 | N21 | 116.7° | 120.0° |
| C66 | C64 | H117 | 108.5° | 109.4° |
| C64 | C66 | C67 | 110.7° | 109.4° |
| C64 | C66 | C68 | 110.4° | 109.5° |
| C64 | C66 | H118 | 108.2° | 109.4° |
| O14 | C65 | N21 | 123.1° | 120.0° |
| C67 | C66 | C68 | 110.8° | 109.5° |
| C67 | C66 | H118 | 108.4° | 109.5° |
| C66 | C67 | H119 | 109.5° | 109.5° |
| C66 | C67 | H120 | 109.5° | 109.5° |
| C66 | C67 | H121 | 109.5° | 109.5° |
| C68 | C66 | H118 | 108.4° | 109.5° |
| C66 | C68 | H122 | 109.5° | 109.4° |
| C66 | C68 | H123 | 109.5° | 109.4° |
| C66 | C68 | H124 | 109.5° | 109.5° |
| H119 | C67 | H120 | 109.5° | 109.5° |
| H119 | C67 | H121 | 109.5° | 109.5° |
| H120 | C67 | H121 | 109.5° | 109.4° |
| H122 | C68 | H123 | 109.5° | 109.5° |
| H122 | C68 | H124 | 109.4° | 109.5° |
| H123 | C68 | H124 | 109.5° | 109.5° |
| C69 | N21 | H125 | 119.1° | 120.0° |
| N21 | C69 | C70 | 110.0° | 109.4° |
| N21 | C69 | C71 | 111.0° | 109.5° |
| N21 | C69 | H126 | 109.2° | 109.5° |
| C69 | N21 | C65 | 121.8° | 120.0° |
| H125 | N21 | C65 | 119.1° | 120.0° |
| C70 | C69 | C71 | 109.8° | 109.5° |
| C70 | C69 | H126 | 108.5° | 109.5° |
| C69 | C70 | O15 | 120.9° | 120.0° |
| C69 | C70 | O16 | 132.4° | 120.0° |
| C71 | C69 | H126 | 108.4° | 109.5° |
| C69 | C71 | C72 | 114.2° | 109.5° |
| C69 | C71 | H127 | 108.3° | 109.5° |
| C69 | C71 | H128 | 108.3° | 109.4° |
| O15 | C70 | O16 | 106.5° | 120.0° |
| C70 | O16 | H138 | 90.0° | 117.0° |
| C72 | C71 | H127 | 108.3° | 109.5° |
| C72 | C71 | H128 | 108.3° | 109.5° |
| C71 | C72 | C73 | 110.8° | 109.5° |
| C71 | C72 | H129 | 109.2° | 109.5° |
| C71 | C72 | H130 | 109.1° | 109.5° |
| H127 | C71 | H128 | 109.5° | 109.4° |
| C73 | C72 | H129 | 109.1° | 109.5° |
| C73 | C72 | H130 | 109.1° | 109.4° |
| C72 | C73 | N22 | 111.9° | 109.5° |
| C72 | C73 | H131 | 108.9° | 109.5° |
| C72 | C73 | H132 | 108.9° | 109.4° |
| H129 | C72 | H130 | 109.4° | 109.4° |
| N22 | C73 | H131 | 108.9° | 109.5° |
| N22 | C73 | H132 | 108.9° | 109.5° |
| C73 | N22 | C74 | 124.7° | 120.0° |
| C73 | N22 | H133 | 117.6° | 120.0° |
| H131 | C73 | H132 | 109.5° | 109.5° |
| C74 | N22 | H133 | 117.6° | 120.0° |
| N22 | C74 | N23 | 120.8° | 120.0° |
| N22 | C74 | N24 | 119.7° | 120.0° |
| N23 | C74 | N24 | 119.5° | 120.0° |
| C74 | N23 | H134 | 120.0° | 119.9° |
| C74 | N23 | H135 | 120.0° | 120.0° |
| C74 | N24 | H136 | 120.0° | 120.0° |
| C74 | N24 | H137 | 120.0° | 120.0° |
| H134 | N23 | H135 | 119.9° | 120.0° |
| H136 | N24 | H137 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.8° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 177.4° | 0.0° |
| O1 | C1 | N1 | H4 | 2.6° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 2.5° | 179.7° |
| C2 | C1 | N1 | H4 | 177.5° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.9° | 179.7° |
| H2 | C2 | C1 | N1 | 59.9° | 59.7° |
| H3 | C2 | C1 | N1 | 60.2° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 122.6° | 120.0° |
| N1 | C3 | C4 | H5 | 120.2° | 119.9° |
| N1 | C3 | C5 | H5 | 118.5° | 120.0° |
| N1 | C3 | C4 | O2 | 45.6° | 20.0° |
| N1 | C3 | C5 | C6 | 62.6° | 65.0° |
| N1 | C3 | C5 | H6 | 58.0° | 55.0° |
| N1 | C3 | C5 | H7 | 176.8° | 175.0° |
| N1 | C3 | C4 | N3 | 134.7° | 160.0° |
| H4 | N1 | C3 | C4 | 41.8° | 120.0° |
| H4 | N1 | C3 | C5 | 80.6° | 120.0° |
| H4 | N1 | C3 | H5 | 161.4° | 0.0° |
| C4 | C3 | C5 | H5 | 117.2° | 120.0° |
| C3 | C4 | O2 | N3 | 179.7° | 180.0° |
| C4 | C3 | C5 | C6 | 173.1° | 175.0° |
| C4 | C3 | C5 | H6 | 66.3° | 65.0° |
| C4 | C3 | C5 | H7 | 52.5° | 54.9° |
| C3 | C4 | N3 | C9 | 174.3° | 180.0° |
| C3 | C4 | N3 | H17 | 5.7° | 0.0° |
| C4 | C3 | N1 | C1 | 138.2° | 60.1° |
| C5 | C3 | C4 | O2 | 77.1° | 100.0° |
| C3 | C5 | C6 | H6 | 120.6° | 120.0° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.1° | 120.0° |
| C3 | C5 | C6 | C7 | 176.8° | 180.0° |
| C3 | C5 | C6 | H8 | 56.4° | 60.0° |
| C3 | C5 | C6 | H9 | 62.9° | 60.0° |
| C5 | C3 | N1 | C1 | 99.4° | 60.0° |
| C5 | C3 | C4 | N3 | 102.7° | 80.0° |
| H5 | C3 | C4 | O2 | 165.8° | 140.0° |
| H5 | C3 | C5 | C6 | 55.9° | 55.0° |
| H5 | C3 | C5 | H6 | 176.6° | 175.0° |
| H5 | C3 | C5 | H7 | 64.7° | 65.0° |
| H5 | C3 | N1 | C1 | 18.6° | 180.0° |
| H5 | C3 | C4 | N3 | 14.5° | 40.0° |
| O2 | C4 | N3 | C9 | 5.4° | 0.0° |
| O2 | C4 | N3 | H17 | 174.6° | 180.0° |
| C6 | C5 | H6 | H7 | 118.1° | 120.1° |
| C5 | C6 | C7 | H8 | 120.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | H8 | H9 | 118.9° | 120.1° |
| C5 | C6 | C7 | C8 | 170.7° | 180.0° |
| C5 | C6 | C7 | H10 | 69.0° | 60.0° |
| C5 | C6 | C7 | H11 | 50.4° | 60.0° |
| H6 | C5 | C6 | C7 | 62.6° | 60.0° |
| H6 | C5 | C6 | H8 | 177.0° | 180.0° |
| H6 | C5 | C6 | H9 | 57.7° | 59.9° |
| H7 | C5 | C6 | C7 | 56.2° | 60.0° |
| H7 | C5 | C6 | H8 | 64.2° | 60.0° |
| H7 | C5 | C6 | H9 | 176.5° | 180.0° |
| C7 | C6 | H8 | H9 | 118.9° | 119.9° |
| C6 | C7 | C8 | H10 | 120.3° | 120.0° |
| C6 | C7 | C8 | H11 | 120.3° | 120.0° |
| C6 | C7 | H10 | H11 | 119.0° | 120.0° |
| C6 | C7 | C8 | N2 | 160.0° | 180.0° |
| C6 | C7 | C8 | H12 | 39.6° | 60.0° |
| C6 | C7 | C8 | H13 | 79.7° | 60.0° |
| H8 | C6 | C7 | C8 | 50.4° | 60.0° |
| H8 | C6 | C7 | H10 | 170.7° | 180.0° |
| H8 | C6 | C7 | H11 | 69.9° | 60.0° |
| H9 | C6 | C7 | C8 | 68.9° | 60.0° |
| H9 | C6 | C7 | H10 | 51.4° | 60.0° |
| H9 | C6 | C7 | H11 | 170.8° | 180.0° |
| C8 | C7 | H10 | H11 | 119.0° | 120.0° |
| C7 | C8 | N2 | H12 | 120.4° | 120.0° |
| C7 | C8 | N2 | H13 | 120.4° | 120.0° |
| C7 | C8 | H12 | H13 | 118.9° | 120.1° |
| C7 | C8 | N2 | H14 | 180.0° | 60.0° |
| C7 | C8 | N2 | H15 | 60.0° | 180.0° |
| C7 | C8 | N2 | H16 | 60.0° | 60.0° |
| H10 | C7 | C8 | N2 | 79.7° | 60.0° |
| H10 | C7 | C8 | H12 | 159.9° | 180.0° |
| H10 | C7 | C8 | H13 | 40.7° | 60.0° |
| H11 | C7 | C8 | N2 | 39.7° | 60.0° |
| H11 | C7 | C8 | H12 | 80.7° | 60.0° |
| H11 | C7 | C8 | H13 | 160.0° | 180.0° |
| N2 | C8 | H12 | H13 | 118.9° | 119.9° |
| C8 | N2 | H14 | H15 | 120.0° | 120.0° |
| C8 | N2 | H14 | H16 | 120.0° | 120.0° |
| C8 | N2 | H15 | H16 | 120.0° | 120.0° |
| H12 | C8 | N2 | H14 | 59.6° | 60.0° |
| H12 | C8 | N2 | H15 | 179.6° | 60.0° |
| H12 | C8 | N2 | H16 | 60.4° | 180.0° |
| H13 | C8 | N2 | H14 | 59.6° | 180.0° |
| H13 | C8 | N2 | H15 | 60.4° | 59.9° |
| H13 | C8 | N2 | H16 | 179.6° | 60.0° |
| H14 | N2 | H15 | H16 | 120.0° | 120.0° |
| C9 | N3 | H17 | C4 | 180.0° | 180.0° |
| N3 | C9 | C10 | C11 | 121.0° | 120.0° |
| N3 | C9 | C10 | H18 | 120.0° | 120.0° |
| N3 | C9 | C11 | H18 | 119.8° | 120.0° |
| N3 | C9 | C10 | O3 | 63.1° | 0.0° |
| N3 | C9 | C11 | C12 | 173.8° | 65.0° |
| N3 | C9 | C11 | H19 | 52.4° | 55.0° |
| N3 | C9 | C11 | H20 | 64.9° | 175.0° |
| N3 | C9 | C10 | N4 | 116.1° | 179.9° |
| H17 | N3 | C9 | C10 | 116.2° | 25.0° |
| H17 | N3 | C9 | C11 | 5.1° | 95.0° |
| H17 | N3 | C9 | H18 | 124.3° | 145.0° |
| C10 | C9 | C11 | H18 | 119.0° | 120.1° |
| C9 | C10 | O3 | N4 | 179.2° | 179.9° |
| C10 | C9 | C11 | C12 | 65.0° | 175.0° |
| C10 | C9 | C11 | H19 | 173.6° | 65.0° |
| C10 | C9 | C11 | H20 | 56.3° | 55.0° |
| C9 | C10 | N4 | C15 | 174.1° | 180.0° |
| C9 | C10 | N4 | H28 | 5.9° | 0.1° |
| C10 | C9 | N3 | C4 | 63.7° | 155.0° |
| C11 | C9 | C10 | O3 | 57.9° | 120.0° |
| C9 | C11 | C12 | H19 | 121.4° | 120.0° |
| C9 | C11 | C12 | H20 | 121.3° | 119.9° |
| C9 | C11 | H19 | H20 | 115.6° | 119.9° |
| C9 | C11 | C12 | C13 | 54.1° | 175.0° |
| C9 | C11 | C12 | C14 | 176.1° | 65.0° |
| C9 | C11 | C12 | H21 | 65.4° | 55.0° |
| C11 | C9 | N3 | C4 | 174.9° | 85.0° |
| C11 | C9 | C10 | N4 | 122.9° | 60.1° |
| H18 | C9 | C10 | O3 | 176.9° | 119.9° |
| H18 | C9 | C11 | C12 | 54.0° | 55.0° |
| H18 | C9 | C11 | H19 | 67.4° | 175.0° |
| H18 | C9 | C11 | H20 | 175.4° | 65.0° |
| H18 | C9 | N3 | C4 | 55.7° | 35.0° |
| H18 | C9 | C10 | N4 | 3.8° | 60.0° |
| O3 | C10 | N4 | C15 | 5.1° | 0.1° |
| O3 | C10 | N4 | H28 | 174.9° | 180.0° |
| C12 | C11 | H19 | H20 | 115.6° | 120.1° |
| C11 | C12 | C13 | C14 | 121.5° | 120.0° |
| C11 | C12 | C13 | H21 | 119.5° | 120.0° |
| C11 | C12 | C14 | H21 | 118.4° | 120.0° |
| C11 | C12 | C13 | H22 | 180.0° | 60.0° |
| C11 | C12 | C13 | H23 | 60.0° | 180.0° |
| C11 | C12 | C13 | H24 | 60.0° | 60.0° |
| C11 | C12 | C14 | H25 | 180.0° | 180.0° |
| C11 | C12 | C14 | H26 | 60.0° | 60.0° |
| C11 | C12 | C14 | H27 | 60.0° | 60.0° |
| H19 | C11 | C12 | C13 | 67.2° | 55.0° |
| H19 | C11 | C12 | C14 | 54.7° | 175.0° |
| H19 | C11 | C12 | H21 | 173.2° | 65.0° |
| H20 | C11 | C12 | C13 | 175.5° | 65.0° |
| H20 | C11 | C12 | C14 | 62.6° | 55.0° |
| H20 | C11 | C12 | H21 | 55.9° | 175.0° |
| C13 | C12 | C14 | H21 | 119.0° | 120.0° |
| C12 | C13 | H22 | H23 | 120.0° | 120.0° |
| C12 | C13 | H22 | H24 | 120.0° | 120.0° |
| C12 | C13 | H23 | H24 | 120.0° | 120.0° |
| C13 | C12 | C14 | H25 | 57.4° | 60.0° |
| C13 | C12 | C14 | H26 | 62.6° | 60.0° |
| C13 | C12 | C14 | H27 | 177.5° | 180.0° |
| C14 | C12 | C13 | H22 | 58.4° | 59.9° |
| C14 | C12 | C13 | H23 | 178.5° | 60.0° |
| C14 | C12 | C13 | H24 | 61.6° | 180.0° |
| C12 | C14 | H25 | H26 | 120.0° | 120.0° |
| C12 | C14 | H25 | H27 | 120.0° | 120.0° |
| C12 | C14 | H26 | H27 | 119.9° | 120.1° |
| H21 | C12 | C13 | H22 | 60.6° | 179.9° |
| H21 | C12 | C13 | H23 | 59.5° | 60.0° |
| H21 | C12 | C13 | H24 | 179.4° | 60.0° |
| H21 | C12 | C14 | H25 | 61.6° | 60.0° |
| H21 | C12 | C14 | H26 | 178.4° | 179.9° |
| H21 | C12 | C14 | H27 | 58.5° | 60.0° |
| H22 | C13 | H23 | H24 | 120.0° | 120.0° |
| H25 | C14 | H26 | H27 | 120.0° | 120.0° |
| C15 | N4 | H28 | C10 | 180.0° | 179.9° |
| N4 | C15 | C16 | C17 | 123.5° | 120.0° |
| N4 | C15 | C16 | H29 | 119.9° | 120.0° |
| N4 | C15 | C17 | H29 | 118.7° | 120.0° |
| N4 | C15 | C16 | O4 | 75.4° | 27.5° |
| N4 | C15 | C17 | C18 | 74.5° | 65.3° |
| N4 | C15 | C17 | H30 | 46.2° | 54.7° |
| N4 | C15 | C17 | H31 | 164.8° | 174.8° |
| N4 | C15 | C16 | N8 | 104.9° | 152.5° |
| H28 | N4 | C15 | C16 | 50.8° | 25.0° |
| H28 | N4 | C15 | C17 | 71.6° | 95.0° |
| H28 | N4 | C15 | H29 | 170.2° | 145.0° |
| C16 | C15 | C17 | H29 | 116.7° | 120.0° |
| C15 | C16 | O4 | N8 | 179.7° | 180.0° |
| C16 | C15 | C17 | C18 | 160.9° | 174.7° |
| C16 | C15 | C17 | H30 | 78.4° | 65.3° |
| C16 | C15 | C17 | H31 | 40.2° | 54.8° |
| C15 | C16 | N8 | C21 | 165.2° | 174.3° |
| C15 | C16 | N8 | C25 | 22.5° | 5.5° |
| C16 | C15 | N4 | C10 | 129.2° | 154.9° |
| C17 | C15 | C16 | O4 | 48.1° | 92.5° |
| C15 | C17 | C18 | H30 | 120.7° | 119.9° |
| C15 | C17 | C18 | H31 | 120.7° | 120.0° |
| C15 | C17 | H30 | H31 | 117.9° | 120.0° |
| C15 | C17 | C18 | C19 | 176.4° | 180.0° |
| C15 | C17 | C18 | H32 | 55.9° | 60.0° |
| C15 | C17 | C18 | H33 | 63.2° | 60.1° |
| C17 | C15 | N4 | C10 | 108.4° | 85.1° |
| C17 | C15 | C16 | N8 | 131.5° | 87.5° |
| H29 | C15 | C16 | O4 | 164.7° | 147.5° |
| H29 | C15 | C17 | C18 | 44.2° | 54.7° |
| H29 | C15 | C17 | H30 | 164.9° | 174.6° |
| H29 | C15 | C17 | H31 | 76.5° | 65.3° |
| H29 | C15 | N4 | C10 | 9.8° | 34.9° |
| H29 | C15 | C16 | N8 | 14.9° | 32.5° |
| O4 | C16 | N8 | C21 | 14.5° | 5.8° |
| O4 | C16 | N8 | C25 | 157.9° | 174.5° |
| C18 | C17 | H30 | H31 | 117.9° | 120.0° |
| C17 | C18 | C19 | H32 | 120.5° | 120.0° |
| C17 | C18 | C19 | H33 | 120.4° | 120.0° |
| C17 | C18 | H32 | H33 | 118.6° | 120.1° |
| C17 | C18 | C19 | N5 | 171.0° | 180.0° |
| C17 | C18 | C19 | H34 | 50.8° | 60.1° |
| C17 | C18 | C19 | H35 | 68.8° | 60.0° |
| H30 | C17 | C18 | C19 | 62.9° | 60.1° |
| H30 | C17 | C18 | H32 | 176.6° | 180.0° |
| H30 | C17 | C18 | H33 | 57.5° | 59.9° |
| H31 | C17 | C18 | C19 | 55.7° | 60.0° |
| H31 | C17 | C18 | H32 | 64.8° | 59.9° |
| H31 | C17 | C18 | H33 | 176.1° | 180.0° |
| C19 | C18 | H32 | H33 | 118.6° | 120.0° |
| C18 | C19 | N5 | H34 | 120.2° | 120.0° |
| C18 | C19 | N5 | H35 | 120.2° | 120.0° |
| C18 | C19 | H34 | H35 | 119.4° | 120.1° |
| C18 | C19 | N5 | C20 | 85.1° | 180.0° |
| C18 | C19 | N5 | H36 | 94.9° | 0.0° |
| H32 | C18 | C19 | N5 | 68.6° | 60.0° |
| H32 | C18 | C19 | H34 | 171.2° | 179.9° |
| H32 | C18 | C19 | H35 | 51.6° | 60.0° |
| H33 | C18 | C19 | N5 | 50.5° | 60.0° |
| H33 | C18 | C19 | H34 | 69.7° | 59.9° |
| H33 | C18 | C19 | H35 | 170.7° | 180.0° |
| N5 | C19 | H34 | H35 | 119.4° | 120.0° |
| C19 | N5 | C20 | H36 | 180.0° | 180.0° |
| C19 | N5 | C20 | N6 | 1.1° | 0.0° |
| C19 | N5 | C20 | N7 | 178.9° | 180.0° |
| H34 | C19 | N5 | C20 | 154.7° | 60.0° |
| H34 | C19 | N5 | H36 | 25.3° | 120.0° |
| H35 | C19 | N5 | C20 | 35.1° | 60.1° |
| H35 | C19 | N5 | H36 | 144.9° | 120.0° |
| N5 | C20 | N6 | N7 | 180.0° | 180.0° |
| N5 | C20 | N6 | H37 | 180.0° | 0.0° |
| N5 | C20 | N6 | H38 | 0.0° | 180.0° |
| N5 | C20 | N7 | H39 | 180.0° | 0.0° |
| N5 | C20 | N7 | H40 | 0.0° | 180.0° |
| H36 | N5 | C20 | N6 | 178.9° | 180.0° |
| H36 | N5 | C20 | N7 | 1.1° | 0.1° |
| C20 | N6 | H37 | H38 | 180.0° | 180.0° |
| N6 | C20 | N7 | H39 | 0.0° | 180.0° |
| N6 | C20 | N7 | H40 | 180.0° | 0.0° |
| N7 | C20 | N6 | H37 | 0.0° | 180.0° |
| N7 | C20 | N6 | H38 | 180.0° | 0.0° |
| C20 | N7 | H39 | H40 | 179.9° | 179.9° |
| C21 | N8 | C25 | C16 | 172.8° | 179.8° |
| N8 | C21 | C22 | C23 | 114.7° | 117.9° |
| N8 | C21 | C22 | H41 | 123.2° | 121.0° |
| N8 | C21 | C23 | H41 | 119.0° | 119.4° |
| N8 | C21 | C22 | O5 | 35.8° | 0.0° |
| N8 | C21 | C23 | C24 | 16.2° | 22.2° |
| N8 | C21 | C23 | H42 | 135.6° | 140.6° |
| N8 | C21 | C23 | H43 | 103.2° | 96.1° |
| C21 | N8 | C25 | C24 | 21.6° | 24.4° |
| C21 | N8 | C25 | H46 | 97.4° | 94.5° |
| C21 | N8 | C25 | H47 | 140.6° | 143.2° |
| N8 | C21 | C22 | N9 | 142.9° | 180.0° |
| C25 | N8 | C21 | C22 | 122.6° | 120.7° |
| C25 | N8 | C21 | C23 | 3.5° | 1.3° |
| C25 | N8 | C21 | H41 | 114.7° | 118.3° |
| N8 | C25 | C24 | C23 | 31.2° | 37.3° |
| N8 | C25 | C24 | H46 | 119.0° | 118.9° |
| N8 | C25 | C24 | H47 | 119.0° | 118.7° |
| N8 | C25 | C24 | H44 | 88.2° | 80.8° |
| N8 | C25 | C24 | H45 | 150.6° | 155.3° |
| N8 | C25 | H46 | H47 | 122.9° | 122.2° |
| C22 | C21 | C23 | H41 | 122.2° | 121.1° |
| C21 | C22 | O5 | N9 | 178.6° | 180.0° |
| C22 | C21 | C23 | C24 | 102.7° | 97.3° |
| C22 | C21 | C23 | H42 | 16.7° | 21.1° |
| C22 | C21 | C23 | H43 | 137.9° | 144.4° |
| C21 | C22 | N9 | C26 | 178.2° | 180.0° |
| C21 | C22 | N9 | H48 | 1.8° | 0.0° |
| C22 | C21 | N8 | C16 | 63.7° | 59.5° |
| C23 | C21 | C22 | O5 | 78.9° | 117.8° |
| C21 | C23 | C24 | H42 | 119.4° | 118.4° |
| C21 | C23 | C24 | H43 | 119.4° | 118.4° |
| C21 | C23 | H42 | H43 | 121.8° | 123.3° |
| C21 | C23 | C24 | C25 | 29.8° | 35.7° |
| C21 | C23 | C24 | H44 | 89.6° | 82.5° |
| C21 | C23 | C24 | H45 | 149.2° | 153.5° |
| C23 | C21 | N8 | C16 | 177.2° | 179.0° |
| C23 | C21 | C22 | N9 | 102.4° | 62.2° |
| H41 | C21 | C22 | O5 | 159.0° | 121.0° |
| H41 | C21 | C23 | C24 | 135.2° | 141.7° |
| H41 | C21 | C23 | H42 | 105.5° | 100.0° |
| H41 | C21 | C23 | H43 | 15.8° | 23.3° |
| H41 | C21 | N8 | C16 | 59.0° | 61.5° |
| H41 | C21 | C22 | N9 | 19.7° | 59.0° |
| O5 | C22 | N9 | C26 | 0.5° | 0.0° |
| O5 | C22 | N9 | H48 | 179.5° | 180.0° |
| C24 | C23 | H42 | H43 | 121.8° | 123.2° |
| C23 | C24 | C25 | H44 | 119.4° | 118.1° |
| C23 | C24 | C25 | H45 | 119.4° | 118.0° |
| C23 | C24 | H44 | H45 | 121.7° | 124.0° |
| C23 | C24 | C25 | H46 | 87.8° | 81.6° |
| C23 | C24 | C25 | H47 | 150.2° | 156.0° |
| H42 | C23 | C24 | C25 | 149.2° | 154.0° |
| H42 | C23 | C24 | H44 | 29.8° | 35.8° |
| H42 | C23 | C24 | H45 | 91.4° | 88.1° |
| H43 | C23 | C24 | C25 | 89.6° | 82.7° |
| H43 | C23 | C24 | H44 | 151.0° | 159.1° |
| H43 | C23 | C24 | H45 | 29.9° | 35.1° |
| C25 | C24 | H44 | H45 | 121.7° | 123.9° |
| C24 | C25 | H46 | H47 | 123.0° | 122.4° |
| C24 | C25 | N8 | C16 | 165.7° | 155.8° |
| H44 | C24 | C25 | H46 | 152.8° | 160.3° |
| H44 | C24 | C25 | H47 | 30.8° | 37.9° |
| H45 | C24 | C25 | H46 | 31.7° | 36.4° |
| H45 | C24 | C25 | H47 | 90.4° | 86.0° |
| H46 | C25 | N8 | C16 | 75.4° | 85.2° |
| H47 | C25 | N8 | C16 | 46.7° | 37.1° |
| C26 | N9 | H48 | C22 | 180.0° | 180.0° |
| N9 | C26 | C27 | C28 | 121.4° | 120.0° |
| N9 | C26 | C27 | H49 | 120.2° | 120.0° |
| N9 | C26 | C28 | H49 | 121.1° | 120.0° |
| N9 | C26 | C27 | O6 | 54.3° | 17.6° |
| N9 | C26 | C28 | C29 | 176.6° | 65.3° |
| N9 | C26 | C28 | C30 | 53.5° | 54.6° |
| N9 | C26 | C28 | H50 | 64.8° | 174.7° |
| N9 | C26 | C27 | N10 | 125.6° | 162.4° |
| H48 | N9 | C26 | C27 | 71.1° | 25.0° |
| H48 | N9 | C26 | C28 | 48.8° | 95.0° |
| H48 | N9 | C26 | H49 | 169.3° | 145.0° |
| C27 | C26 | C28 | H49 | 118.5° | 120.0° |
| C26 | C27 | O6 | N10 | 179.8° | 180.0° |
| C27 | C26 | C28 | C29 | 63.1° | 174.6° |
| C27 | C26 | C28 | C30 | 173.8° | 65.4° |
| C27 | C26 | C28 | H50 | 55.5° | 54.7° |
| C26 | C27 | N10 | C31 | 176.5° | 175.1° |
| C26 | C27 | N10 | H57 | 3.5° | 4.8° |
| C27 | C26 | N9 | C22 | 109.0° | 155.0° |
| C28 | C26 | C27 | O6 | 67.1° | 102.4° |
| C26 | C28 | C29 | C30 | 122.6° | 120.0° |
| C26 | C28 | C29 | H50 | 118.4° | 120.0° |
| C26 | C28 | C30 | H50 | 118.2° | 120.1° |
| C26 | C28 | C29 | H51 | 180.0° | 67.2° |
| C26 | C28 | C29 | H52 | 60.0° | 172.8° |
| C26 | C28 | C29 | H53 | 60.0° | 52.7° |
| C26 | C28 | C30 | H54 | 180.0° | 60.1° |
| C26 | C28 | C30 | H55 | 60.0° | 179.9° |
| C26 | C28 | C30 | H56 | 60.0° | 60.0° |
| C28 | C26 | N9 | C22 | 131.1° | 85.0° |
| C28 | C26 | C27 | N10 | 113.1° | 77.6° |
| H49 | C26 | C27 | O6 | 174.5° | 137.6° |
| H49 | C26 | C28 | C29 | 55.5° | 54.7° |
| H49 | C26 | C28 | C30 | 67.6° | 174.6° |
| H49 | C26 | C28 | H50 | 174.0° | 65.3° |
| H49 | C26 | N9 | C22 | 10.7° | 35.0° |
| H49 | C26 | C27 | N10 | 5.3° | 42.4° |
| O6 | C27 | N10 | C31 | 3.7° | 4.9° |
| O6 | C27 | N10 | H57 | 176.3° | 175.2° |
| C29 | C28 | C30 | H50 | 119.0° | 119.9° |
| C28 | C29 | H51 | H52 | 120.0° | 120.0° |
| C28 | C29 | H51 | H53 | 120.0° | 119.9° |
| C28 | C29 | H52 | H53 | 120.0° | 120.0° |
| C29 | C28 | C30 | H54 | 57.2° | 179.9° |
| C29 | C28 | C30 | H55 | 62.8° | 59.9° |
| C29 | C28 | C30 | H56 | 177.2° | 60.0° |
| C30 | C28 | C29 | H51 | 57.4° | 52.8° |
| C30 | C28 | C29 | H52 | 177.4° | 67.2° |
| C30 | C28 | C29 | H53 | 62.6° | 172.7° |
| C28 | C30 | H54 | H55 | 120.0° | 120.0° |
| C28 | C30 | H54 | H56 | 120.0° | 120.0° |
| C28 | C30 | H55 | H56 | 120.0° | 120.0° |
| H50 | C28 | C29 | H51 | 61.6° | 172.8° |
| H50 | C28 | C29 | H52 | 58.4° | 52.8° |
| H50 | C28 | C29 | H53 | 178.4° | 67.3° |
| H50 | C28 | C30 | H54 | 61.8° | 60.0° |
| H50 | C28 | C30 | H55 | 178.2° | 60.0° |
| H50 | C28 | C30 | H56 | 58.2° | 179.9° |
| H51 | C29 | H52 | H53 | 120.0° | 120.0° |
| H54 | C30 | H55 | H56 | 120.0° | 120.1° |
| C31 | N10 | H57 | C27 | 180.0° | 179.9° |
| N10 | C31 | C32 | C33 | 122.1° | 120.1° |
| N10 | C31 | C32 | H58 | 119.2° | 120.0° |
| N10 | C31 | C33 | H58 | 119.8° | 120.0° |
| N10 | C31 | C32 | O7 | 57.9° | 0.0° |
| N10 | C31 | C33 | H59 | 180.0° | 60.0° |
| N10 | C31 | C33 | H60 | 60.0° | 180.0° |
| N10 | C31 | C33 | H61 | 60.0° | 59.9° |
| N10 | C31 | C32 | N11 | 121.5° | 180.0° |
| H57 | N10 | C31 | C32 | 71.4° | 25.0° |
| H57 | N10 | C31 | C33 | 50.5° | 95.0° |
| H57 | N10 | C31 | H58 | 169.9° | 145.0° |
| C32 | C31 | C33 | H58 | 118.7° | 120.0° |
| C31 | C32 | O7 | N11 | 179.4° | 180.0° |
| C32 | C31 | C33 | H59 | 58.5° | 60.0° |
| C32 | C31 | C33 | H60 | 178.5° | 59.9° |
| C32 | C31 | C33 | H61 | 61.5° | 180.0° |
| C31 | C32 | N11 | C34 | 174.9° | 180.0° |
| C31 | C32 | N11 | H62 | 5.1° | 0.0° |
| C32 | C31 | N10 | C27 | 108.6° | 155.0° |
| C33 | C31 | C32 | O7 | 64.2° | 120.0° |
| C31 | C33 | H59 | H60 | 120.0° | 120.0° |
| C31 | C33 | H59 | H61 | 120.0° | 120.0° |
| C31 | C33 | H60 | H61 | 120.0° | 120.0° |
| C33 | C31 | N10 | C27 | 129.5° | 85.0° |
| C33 | C31 | C32 | N11 | 116.3° | 60.0° |
| H58 | C31 | C32 | O7 | 177.1° | 120.0° |
| H58 | C31 | C33 | H59 | 60.2° | 180.0° |
| H58 | C31 | C33 | H60 | 59.8° | 60.0° |
| H58 | C31 | C33 | H61 | 179.8° | 60.0° |
| H58 | C31 | N10 | C27 | 10.1° | 35.0° |
| H58 | C31 | C32 | N11 | 2.3° | 60.0° |
| O7 | C32 | N11 | C34 | 5.7° | 0.0° |
| O7 | C32 | N11 | H62 | 174.3° | 180.0° |
| H59 | C33 | H60 | H61 | 120.0° | 120.0° |
| C34 | N11 | H62 | C32 | 180.0° | 179.9° |
| N11 | C34 | C35 | C36 | 120.1° | 120.1° |
| N11 | C34 | C35 | H63 | 119.6° | 120.0° |
| N11 | C34 | C36 | H63 | 120.9° | 120.0° |
| N11 | C34 | C35 | O8 | 65.5° | 0.0° |
| N11 | C34 | C36 | C37 | 158.6° | 65.0° |
| N11 | C34 | C36 | H64 | 37.8° | 55.1° |
| N11 | C34 | C36 | H65 | 80.6° | 175.0° |
| N11 | C34 | C35 | N12 | 112.9° | 180.0° |
| H62 | N11 | C34 | C35 | 95.3° | 25.1° |
| H62 | N11 | C34 | C36 | 25.4° | 95.0° |
| H62 | N11 | C34 | H63 | 145.7° | 145.0° |
| C35 | C34 | C36 | H63 | 120.3° | 120.0° |
| C34 | C35 | O8 | N12 | 178.2° | 180.0° |
| C35 | C34 | C36 | C37 | 82.6° | 175.0° |
| C35 | C34 | C36 | H64 | 156.7° | 65.0° |
| C35 | C34 | C36 | H65 | 38.2° | 55.0° |
| C34 | C35 | N12 | C39 | 177.6° | 180.0° |
| C34 | C35 | N12 | H71 | 2.4° | 0.0° |
| C35 | C34 | N11 | C32 | 84.7° | 155.0° |
| C36 | C34 | C35 | O8 | 54.6° | 120.0° |
| C34 | C36 | C37 | H64 | 120.8° | 120.1° |
| C34 | C36 | C37 | H65 | 120.7° | 120.0° |
| C34 | C36 | H64 | H65 | 117.6° | 119.9° |
| C34 | C36 | C37 | S1 | 160.1° | 180.0° |
| C34 | C36 | C37 | H66 | 79.5° | 60.0° |
| C34 | C36 | C37 | H67 | 39.8° | 60.0° |
| C36 | C34 | N11 | C32 | 154.6° | 84.9° |
| C36 | C34 | C35 | N12 | 127.0° | 60.0° |
| H63 | C34 | C35 | O8 | 174.9° | 120.0° |
| H63 | C34 | C36 | C37 | 37.7° | 55.0° |
| H63 | C34 | C36 | H64 | 83.1° | 175.1° |
| H63 | C34 | C36 | H65 | 158.5° | 65.0° |
| H63 | C34 | N11 | C32 | 34.3° | 35.0° |
| H63 | C34 | C35 | N12 | 6.8° | 60.0° |
| O8 | C35 | N12 | C39 | 0.7° | 0.0° |
| O8 | C35 | N12 | H71 | 179.3° | 180.0° |
| C37 | C36 | H64 | H65 | 117.6° | 120.0° |
| C36 | C37 | S1 | H66 | 120.4° | 120.0° |
| C36 | C37 | S1 | H67 | 120.4° | 120.0° |
| C36 | C37 | H66 | H67 | 119.0° | 120.0° |
| C36 | C37 | S1 | C38 | 67.0° | 180.0° |
| H64 | C36 | C37 | S1 | 39.4° | 60.0° |
| H64 | C36 | C37 | H66 | 159.7° | 179.9° |
| H64 | C36 | C37 | H67 | 81.0° | 60.1° |
| H65 | C36 | C37 | S1 | 79.1° | 60.0° |
| H65 | C36 | C37 | H66 | 41.2° | 60.0° |
| H65 | C36 | C37 | H67 | 160.5° | 180.0° |
| S1 | C37 | H66 | H67 | 118.9° | 120.0° |
| C37 | S1 | C38 | H68 | 180.0° | 180.0° |
| C37 | S1 | C38 | H69 | 60.0° | 60.0° |
| C37 | S1 | C38 | H70 | 60.0° | 60.0° |
| H66 | C37 | S1 | C38 | 172.6° | 60.0° |
| H67 | C37 | S1 | C38 | 53.4° | 60.0° |
| S1 | C38 | H68 | H69 | 120.0° | 120.0° |
| S1 | C38 | H68 | H70 | 120.0° | 120.0° |
| S1 | C38 | H69 | H70 | 120.0° | 120.0° |
| H68 | C38 | H69 | H70 | 120.0° | 120.0° |
| C39 | N12 | H71 | C35 | 180.0° | 180.0° |
| N12 | C39 | C40 | C41 | 122.5° | 120.1° |
| N12 | C39 | C40 | H72 | 119.9° | 120.0° |
| N12 | C39 | C41 | H72 | 120.5° | 120.0° |
| N12 | C39 | C40 | O9 | 52.9° | 0.0° |
| N12 | C39 | C41 | C42 | 174.9° | 60.0° |
| N12 | C39 | C41 | C43 | 52.2° | 60.0° |
| N12 | C39 | C41 | H73 | 66.5° | 180.0° |
| N12 | C39 | C40 | N13 | 127.3° | 180.0° |
| H71 | N12 | C39 | C40 | 72.3° | 25.0° |
| H71 | N12 | C39 | C41 | 48.5° | 95.0° |
| H71 | N12 | C39 | H72 | 168.3° | 144.9° |
| C40 | C39 | C41 | H72 | 117.7° | 119.9° |
| C39 | C40 | O9 | N13 | 179.9° | 180.0° |
| C40 | C39 | C41 | C42 | 63.2° | 180.0° |
| C40 | C39 | C41 | C43 | 174.0° | 60.0° |
| C40 | C39 | C41 | H73 | 55.3° | 59.9° |
| C39 | C40 | N13 | C44 | 178.9° | 180.0° |
| C39 | C40 | N13 | H80 | 1.2° | 0.0° |
| C40 | C39 | N12 | C35 | 107.7° | 155.0° |
| C41 | C39 | C40 | O9 | 69.7° | 120.1° |
| C39 | C41 | C42 | C43 | 122.4° | 120.0° |
| C39 | C41 | C42 | H73 | 118.4° | 120.1° |
| C39 | C41 | C43 | H73 | 118.6° | 120.0° |
| C39 | C41 | C42 | H74 | 180.0° | 180.0° |
| C39 | C41 | C42 | H75 | 60.0° | 60.0° |
| C39 | C41 | C42 | H76 | 60.0° | 60.0° |
| C39 | C41 | C43 | H77 | 180.0° | 60.0° |
| C39 | C41 | C43 | H78 | 60.0° | 180.0° |
| C39 | C41 | C43 | H79 | 60.0° | 60.0° |
| C41 | C39 | N12 | C35 | 131.4° | 85.0° |
| C41 | C39 | C40 | N13 | 110.2° | 59.9° |
| H72 | C39 | C40 | O9 | 172.8° | 120.0° |
| H72 | C39 | C41 | C42 | 54.5° | 60.1° |
| H72 | C39 | C41 | C43 | 68.3° | 180.0° |
| H72 | C39 | C41 | H73 | 173.0° | 60.0° |
| H72 | C39 | N12 | C35 | 11.6° | 35.0° |
| H72 | C39 | C40 | N13 | 7.4° | 60.0° |
| O9 | C40 | N13 | C44 | 1.0° | 0.0° |
| O9 | C40 | N13 | H80 | 179.0° | 180.0° |
| C42 | C41 | C43 | H73 | 119.2° | 120.0° |
| C41 | C42 | H74 | H75 | 120.0° | 120.0° |
| C41 | C42 | H74 | H76 | 120.0° | 120.0° |
| C41 | C42 | H75 | H76 | 120.0° | 120.0° |
| C42 | C41 | C43 | H77 | 57.8° | 180.0° |
| C42 | C41 | C43 | H78 | 62.2° | 60.0° |
| C42 | C41 | C43 | H79 | 177.8° | 60.0° |
| C43 | C41 | C42 | H74 | 57.6° | 60.0° |
| C43 | C41 | C42 | H75 | 177.6° | 180.0° |
| C43 | C41 | C42 | H76 | 62.4° | 60.0° |
| C41 | C43 | H77 | H78 | 120.0° | 120.0° |
| C41 | C43 | H77 | H79 | 120.0° | 120.0° |
| C41 | C43 | H78 | H79 | 120.0° | 120.0° |
| H73 | C41 | C42 | H74 | 61.5° | 59.9° |
| H73 | C41 | C42 | H75 | 58.4° | 60.1° |
| H73 | C41 | C42 | H76 | 178.4° | 180.0° |
| H73 | C41 | C43 | H77 | 61.4° | 60.0° |
| H73 | C41 | C43 | H78 | 178.6° | 60.0° |
| H73 | C41 | C43 | H79 | 58.6° | 180.0° |
| H74 | C42 | H75 | H76 | 120.0° | 120.0° |
| H77 | C43 | H78 | H79 | 120.0° | 119.9° |
| C44 | N13 | H80 | C40 | 180.0° | 180.0° |
| N13 | C44 | C45 | C46 | 121.2° | 120.1° |
| N13 | C44 | C45 | H81 | 120.1° | 120.0° |
| N13 | C44 | C46 | H81 | 120.3° | 120.0° |
| N13 | C44 | C45 | O10 | 35.9° | 27.3° |
| N13 | C44 | C46 | C47 | 59.2° | 65.2° |
| N13 | C44 | C46 | H82 | 61.6° | 54.8° |
| N13 | C44 | C46 | H83 | 180.0° | 174.8° |
| N13 | C44 | C45 | N17 | 144.4° | 152.7° |
| H80 | N13 | C44 | C45 | 93.0° | 25.0° |
| H80 | N13 | C44 | C46 | 27.8° | 95.0° |
| H80 | N13 | C44 | H81 | 147.5° | 145.0° |
| C45 | C44 | C46 | H81 | 118.8° | 120.0° |
| C44 | C45 | O10 | N17 | 179.7° | 180.0° |
| C45 | C44 | C46 | C47 | 179.9° | 174.7° |
| C45 | C44 | C46 | H82 | 59.3° | 65.3° |
| C45 | C44 | C46 | H83 | 59.2° | 54.7° |
| C44 | C45 | N17 | C50 | 178.3° | 175.0° |
| C44 | C45 | N17 | C54 | 0.2° | 4.7° |
| C45 | C44 | N13 | C40 | 87.1° | 155.0° |
| C46 | C44 | C45 | O10 | 85.3° | 92.8° |
| C44 | C46 | C47 | H82 | 120.8° | 119.9° |
| C44 | C46 | C47 | H83 | 120.8° | 120.0° |
| C44 | C46 | H82 | H83 | 117.5° | 120.0° |
| C44 | C46 | C47 | C48 | 65.9° | 180.0° |
| C44 | C46 | C47 | H84 | 54.6° | 60.1° |
| C44 | C46 | C47 | H85 | 173.5° | 59.9° |
| C46 | C44 | N13 | C40 | 152.2° | 84.9° |
| C46 | C44 | C45 | N17 | 94.4° | 87.2° |
| H81 | C44 | C45 | O10 | 156.0° | 147.3° |
| H81 | C44 | C46 | C47 | 61.1° | 54.7° |
| H81 | C44 | C46 | H82 | 178.1° | 174.7° |
| H81 | C44 | C46 | H83 | 59.7° | 65.3° |
| H81 | C44 | N13 | C40 | 32.5° | 35.0° |
| H81 | C44 | C45 | N17 | 24.3° | 32.8° |
| O10 | C45 | N17 | C50 | 1.9° | 5.1° |
| O10 | C45 | N17 | C54 | 179.5° | 175.3° |
| C47 | C46 | H82 | H83 | 117.6° | 120.1° |
| C46 | C47 | C48 | H84 | 120.5° | 120.0° |
| C46 | C47 | C48 | H85 | 120.6° | 120.1° |
| C46 | C47 | H84 | H85 | 118.4° | 120.1° |
| C46 | C47 | C48 | N14 | 61.0° | 180.0° |
| C46 | C47 | C48 | H86 | 59.5° | 60.0° |
| C46 | C47 | C48 | H87 | 178.6° | 60.0° |
| H82 | C46 | C47 | C48 | 173.3° | 60.0° |
| H82 | C46 | C47 | H84 | 66.2° | 180.0° |
| H82 | C46 | C47 | H85 | 52.8° | 60.0° |
| H83 | C46 | C47 | C48 | 54.9° | 60.0° |
| H83 | C46 | C47 | H84 | 175.4° | 59.9° |
| H83 | C46 | C47 | H85 | 65.7° | 179.9° |
| C48 | C47 | H84 | H85 | 118.3° | 120.0° |
| C47 | C48 | N14 | H86 | 120.5° | 120.0° |
| C47 | C48 | N14 | H87 | 120.5° | 120.0° |
| C47 | C48 | H86 | H87 | 118.5° | 120.0° |
| C47 | C48 | N14 | C49 | 173.5° | 180.0° |
| C47 | C48 | N14 | H88 | 6.5° | 0.0° |
| H84 | C47 | C48 | N14 | 178.5° | 60.0° |
| H84 | C47 | C48 | H86 | 61.0° | 180.0° |
| H84 | C47 | C48 | H87 | 58.0° | 60.0° |
| H85 | C47 | C48 | N14 | 59.6° | 60.0° |
| H85 | C47 | C48 | H86 | 180.0° | 60.1° |
| H85 | C47 | C48 | H87 | 60.9° | 179.9° |
| N14 | C48 | H86 | H87 | 118.6° | 120.0° |
| C48 | N14 | C49 | H88 | 180.0° | 180.0° |
| C48 | N14 | C49 | N15 | 0.1° | 0.0° |
| C48 | N14 | C49 | N16 | 179.9° | 180.0° |
| H86 | C48 | N14 | C49 | 66.0° | 60.0° |
| H86 | C48 | N14 | H88 | 114.0° | 120.0° |
| H87 | C48 | N14 | C49 | 53.1° | 60.0° |
| H87 | C48 | N14 | H88 | 126.9° | 120.0° |
| N14 | C49 | N15 | N16 | 179.8° | 180.0° |
| N14 | C49 | N15 | H89 | 179.8° | 0.0° |
| N14 | C49 | N15 | H90 | 0.2° | 180.0° |
| N14 | C49 | N16 | H91 | 179.8° | 0.0° |
| N14 | C49 | N16 | H92 | 0.2° | 180.0° |
| H88 | N14 | C49 | N15 | 179.9° | 180.0° |
| H88 | N14 | C49 | N16 | 0.1° | 0.0° |
| C49 | N15 | H89 | H90 | 180.0° | 180.0° |
| N15 | C49 | N16 | H91 | 0.0° | 180.0° |
| N15 | C49 | N16 | H92 | 180.0° | 0.0° |
| N16 | C49 | N15 | H89 | 0.0° | 180.0° |
| N16 | C49 | N15 | H90 | 180.0° | 0.0° |
| C49 | N16 | H91 | H92 | 180.0° | 180.0° |
| C50 | N17 | C54 | C45 | 178.6° | 179.7° |
| N17 | C50 | C51 | C52 | 115.5° | 117.8° |
| N17 | C50 | C51 | H93 | 124.1° | 121.0° |
| N17 | C50 | C52 | H93 | 117.7° | 119.5° |
| N17 | C50 | C51 | O11 | 20.7° | 0.0° |
| N17 | C50 | C52 | C53 | 25.0° | 22.2° |
| N17 | C50 | C52 | H94 | 144.3° | 140.5° |
| N17 | C50 | C52 | H95 | 94.2° | 96.1° |
| C50 | N17 | C54 | C53 | 10.7° | 24.4° |
| C50 | N17 | C54 | H98 | 108.3° | 94.5° |
| C50 | N17 | C54 | H99 | 129.8° | 143.2° |
| N17 | C50 | C51 | N18 | 159.9° | 180.0° |
| C54 | N17 | C50 | C51 | 110.7° | 120.7° |
| C54 | N17 | C50 | C52 | 8.7° | 1.3° |
| C54 | N17 | C50 | H93 | 125.7° | 118.3° |
| N17 | C54 | C53 | C52 | 26.6° | 37.3° |
| N17 | C54 | C53 | H98 | 119.1° | 118.8° |
| N17 | C54 | C53 | H99 | 119.0° | 118.7° |
| N17 | C54 | C53 | H96 | 92.8° | 80.8° |
| N17 | C54 | C53 | H97 | 146.1° | 155.3° |
| N17 | C54 | H98 | H99 | 122.7° | 122.3° |
| C51 | C50 | C52 | H93 | 120.4° | 121.1° |
| C50 | C51 | O11 | N18 | 179.4° | 180.0° |
| C51 | C50 | C52 | C53 | 96.8° | 97.2° |
| C51 | C50 | C52 | H94 | 22.5° | 21.1° |
| C51 | C50 | C52 | H95 | 143.9° | 144.5° |
| C50 | C51 | N18 | C56 | 178.4° | 180.0° |
| C50 | C51 | N18 | H100 | 1.6° | 0.0° |
| C51 | C50 | N17 | C45 | 70.5° | 59.6° |
| C52 | C50 | C51 | O11 | 94.8° | 117.8° |
| C50 | C52 | C53 | H94 | 119.3° | 118.4° |
| C50 | C52 | C53 | H95 | 119.3° | 118.3° |
| C50 | C52 | H94 | H95 | 122.1° | 123.3° |
| C50 | C52 | C53 | C54 | 32.5° | 35.7° |
| C50 | C52 | C53 | H96 | 86.9° | 82.6° |
| C50 | C52 | C53 | H97 | 152.0° | 153.6° |
| C52 | C50 | N17 | C45 | 170.0° | 179.0° |
| C52 | C50 | C51 | N18 | 84.6° | 62.2° |
| H93 | C50 | C51 | O11 | 144.8° | 121.1° |
| H93 | C50 | C52 | C53 | 142.8° | 141.7° |
| H93 | C50 | C52 | H94 | 98.0° | 100.0° |
| H93 | C50 | C52 | H95 | 23.5° | 23.4° |
| H93 | C50 | N17 | C45 | 53.0° | 61.5° |
| H93 | C50 | C51 | N18 | 35.8° | 59.0° |
| O11 | C51 | N18 | C56 | 1.0° | 0.0° |
| O11 | C51 | N18 | H100 | 179.0° | 180.0° |
| C53 | C52 | H94 | H95 | 122.1° | 123.2° |
| C52 | C53 | C54 | H96 | 119.5° | 118.1° |
| C52 | C53 | C54 | H97 | 119.4° | 118.0° |
| C52 | C53 | H96 | H97 | 121.6° | 123.9° |
| C52 | C53 | C54 | H98 | 92.4° | 81.5° |
| C52 | C53 | C54 | H99 | 145.7° | 156.0° |
| H94 | C52 | C53 | C54 | 151.8° | 154.1° |
| H94 | C52 | C53 | H96 | 32.3° | 35.8° |
| H94 | C52 | C53 | H97 | 88.8° | 88.0° |
| H95 | C52 | C53 | C54 | 86.8° | 82.7° |
| H95 | C52 | C53 | H96 | 153.8° | 159.1° |
| H95 | C52 | C53 | H97 | 32.7° | 35.3° |
| C54 | C53 | H96 | H97 | 121.6° | 123.9° |
| C53 | C54 | H98 | H99 | 122.7° | 122.4° |
| C53 | C54 | N17 | C45 | 170.6° | 155.8° |
| H96 | C53 | C54 | H98 | 148.1° | 160.4° |
| H96 | C53 | C54 | H99 | 26.2° | 37.9° |
| H97 | C53 | C54 | H98 | 27.0° | 36.5° |
| H97 | C53 | C54 | H99 | 94.9° | 85.9° |
| H98 | C54 | N17 | C45 | 70.3° | 85.3° |
| H99 | C54 | N17 | C45 | 51.6° | 37.1° |
| O12 | C55 | C56 | N20 | 179.9° | 180.0° |
| O12 | C55 | C56 | N18 | 50.2° | 0.0° |
| O12 | C55 | C56 | C57 | 66.3° | 120.1° |
| O12 | C55 | C56 | H101 | 172.2° | 120.0° |
| O12 | C55 | N20 | C64 | 3.9° | 0.0° |
| O12 | C55 | N20 | H116 | 176.2° | 180.0° |
| C55 | C56 | N18 | C57 | 116.6° | 120.0° |
| C55 | C56 | N18 | H101 | 121.5° | 120.0° |
| C55 | C56 | C57 | H101 | 121.8° | 120.0° |
| C55 | C56 | C57 | C60 | 132.1° | 175.0° |
| C55 | C56 | N18 | H100 | 52.0° | 25.0° |
| C55 | C56 | C57 | H102 | 107.1° | 65.0° |
| C55 | C56 | C57 | H103 | 11.3° | 55.0° |
| C56 | C55 | N20 | C64 | 176.2° | 180.0° |
| C56 | C55 | N20 | H116 | 3.8° | 0.0° |
| C55 | C56 | N18 | C51 | 128.0° | 155.0° |
| N18 | C56 | C57 | H101 | 122.6° | 120.0° |
| N18 | C56 | C57 | C60 | 112.3° | 64.9° |
| C56 | N18 | H100 | C51 | 180.0° | 180.0° |
| N18 | C56 | C57 | H102 | 8.5° | 55.0° |
| N18 | C56 | C57 | H103 | 126.9° | 175.0° |
| N18 | C56 | C55 | N20 | 129.7° | 180.0° |
| C56 | C57 | C60 | H102 | 120.8° | 120.0° |
| C56 | C57 | C60 | H103 | 120.8° | 120.0° |
| C56 | C57 | C60 | C58 | 145.8° | 180.0° |
| C57 | C56 | N18 | H100 | 64.6° | 95.0° |
| C56 | C57 | H102 | H103 | 117.5° | 120.0° |
| C56 | C57 | C60 | H108 | 93.6° | 60.1° |
| C56 | C57 | C60 | H109 | 25.1° | 60.0° |
| C57 | C56 | N18 | C51 | 115.4° | 85.0° |
| C57 | C56 | C55 | N20 | 113.8° | 60.0° |
| C57 | C60 | C58 | C59 | 42.7° | 180.0° |
| C57 | C60 | C58 | H108 | 120.7° | 119.9° |
| C57 | C60 | C58 | H109 | 120.7° | 120.1° |
| C60 | C57 | C56 | H101 | 10.3° | 55.1° |
| C60 | C57 | H102 | H103 | 117.5° | 120.0° |
| C57 | C60 | C58 | H104 | 78.3° | 59.9° |
| C57 | C60 | C58 | H105 | 163.7° | 60.1° |
| C57 | C60 | H108 | H109 | 118.0° | 120.0° |
| C59 | C58 | C60 | H104 | 121.0° | 120.0° |
| C59 | C58 | C60 | H105 | 121.0° | 120.0° |
| C58 | C59 | N19 | H106 | 120.8° | 120.0° |
| C58 | C59 | N19 | H107 | 120.8° | 120.0° |
| C58 | C59 | N19 | C63 | 69.1° | 180.0° |
| C59 | C58 | H104 | H105 | 117.0° | 120.0° |
| C58 | C59 | H106 | H107 | 117.6° | 120.1° |
| C59 | C58 | C60 | H108 | 77.9° | 60.0° |
| C59 | C58 | C60 | H109 | 163.4° | 60.0° |
| C58 | C59 | N19 | H110 | 110.9° | 0.0° |
| C60 | C58 | C59 | N19 | 118.4° | 180.0° |
| C58 | C60 | C57 | H102 | 25.0° | 60.0° |
| C58 | C60 | C57 | H103 | 93.4° | 60.0° |
| C60 | C58 | H104 | H105 | 116.9° | 120.0° |
| C60 | C58 | C59 | H106 | 120.8° | 60.1° |
| C60 | C58 | C59 | H107 | 2.4° | 60.0° |
| C58 | C60 | H108 | H109 | 118.0° | 120.0° |
| C59 | N19 | C63 | H110 | 180.0° | 180.0° |
| C59 | N19 | C63 | O13 | 0.7° | 0.0° |
| C59 | N19 | C63 | C62 | 179.7° | 180.0° |
| N19 | C59 | C58 | H104 | 120.6° | 60.0° |
| N19 | C59 | C58 | H105 | 2.6° | 60.0° |
| N19 | C59 | H106 | H107 | 117.5° | 120.0° |
| N19 | C63 | C62 | C61 | 116.2° | 180.0° |
| N19 | C63 | O13 | C62 | 179.6° | 180.0° |
| C63 | N19 | C59 | H106 | 51.7° | 60.0° |
| C63 | N19 | C59 | H107 | 170.2° | 60.0° |
| N19 | C63 | C62 | H114 | 123.6° | 60.0° |
| N19 | C63 | C62 | H115 | 3.9° | 59.9° |
| C61 | C62 | C63 | O13 | 64.1° | 0.1° |
| C61 | C62 | C63 | H114 | 120.1° | 119.9° |
| C61 | C62 | C63 | H115 | 120.1° | 120.1° |
| C62 | C61 | H111 | H112 | 120.0° | 120.1° |
| C62 | C61 | H111 | H113 | 120.0° | 120.0° |
| C62 | C61 | H112 | H113 | 120.0° | 120.0° |
| C61 | C62 | H114 | H115 | 119.7° | 120.0° |
| O13 | C63 | N19 | H110 | 179.3° | 180.0° |
| O13 | C63 | C62 | H114 | 56.0° | 120.0° |
| O13 | C63 | C62 | H115 | 175.7° | 120.0° |
| C62 | C63 | N19 | H110 | 0.3° | 0.0° |
| C63 | C62 | C61 | H111 | 180.0° | 180.0° |
| C63 | C62 | C61 | H112 | 60.0° | 60.0° |
| C63 | C62 | C61 | H113 | 60.0° | 60.0° |
| C63 | C62 | H114 | H115 | 119.7° | 120.0° |
| H100 | N18 | C56 | H101 | 173.4° | 145.0° |
| H101 | C56 | C57 | H102 | 131.1° | 175.0° |
| H101 | C56 | C57 | H103 | 110.5° | 65.0° |
| H101 | C56 | N18 | C51 | 6.6° | 35.0° |
| H101 | C56 | C55 | N20 | 7.8° | 59.9° |
| H102 | C57 | C60 | H108 | 145.6° | 180.0° |
| H102 | C57 | C60 | H109 | 95.7° | 60.0° |
| H103 | C57 | C60 | H108 | 27.2° | 60.0° |
| H103 | C57 | C60 | H109 | 145.9° | NaN° |
| H104 | C58 | C59 | H106 | 0.1° | 59.9° |
| H104 | C58 | C59 | H107 | 118.6° | 180.0° |
| H104 | C58 | C60 | H108 | 161.1° | 60.0° |
| H104 | C58 | C60 | H109 | 42.4° | 180.0° |
| H105 | C58 | C59 | H106 | 118.2° | 180.0° |
| H105 | C58 | C59 | H107 | 123.4° | 60.0° |
| H105 | C58 | C60 | H108 | 43.0° | 180.0° |
| H105 | C58 | C60 | H109 | 75.6° | 60.0° |
| H106 | C59 | N19 | H110 | 128.3° | 120.0° |
| H107 | C59 | N19 | H110 | 9.9° | 120.0° |
| H111 | C61 | H112 | H113 | 120.0° | 119.9° |
| H111 | C61 | C62 | H114 | 59.9° | 60.0° |
| H111 | C61 | C62 | H115 | 59.9° | 59.9° |
| H112 | C61 | C62 | H114 | 60.1° | 60.0° |
| H112 | C61 | C62 | H115 | 179.9° | 180.0° |
| H113 | C61 | C62 | H114 | 179.9° | 180.0° |
| H113 | C61 | C62 | H115 | 60.1° | 60.0° |
| C64 | N20 | H116 | C55 | 180.0° | 180.0° |
| N20 | C64 | C65 | C66 | 122.3° | 120.0° |
| N20 | C64 | C65 | H117 | 119.7° | 120.0° |
| N20 | C64 | C66 | H117 | 120.6° | 120.0° |
| N20 | C64 | C65 | O14 | 44.0° | 16.2° |
| N20 | C64 | C66 | C67 | 179.8° | 65.1° |
| N20 | C64 | C66 | C68 | 57.2° | 54.9° |
| N20 | C64 | C66 | H118 | 61.2° | 175.0° |
| N20 | C64 | C65 | N21 | 135.7° | 163.8° |
| H116 | N20 | C64 | C65 | 81.3° | 25.0° |
| H116 | N20 | C64 | C66 | 39.5° | 95.0° |
| H116 | N20 | C64 | H117 | 159.5° | 145.1° |
| C65 | C64 | C66 | H117 | 118.1° | 120.0° |
| C64 | C65 | O14 | N21 | 179.7° | 180.0° |
| C65 | C64 | C66 | C67 | 58.5° | 174.9° |
| C65 | C64 | C66 | C68 | 178.5° | 65.1° |
| C65 | C64 | C66 | H118 | 60.1° | 54.9° |
| C64 | C65 | N21 | C69 | 175.1° | 175.3° |
| C64 | C65 | N21 | H125 | 4.9° | 4.6° |
| C65 | C64 | N20 | C55 | 98.7° | 155.0° |
| C66 | C64 | C65 | O14 | 78.3° | 103.8° |
| C64 | C66 | C67 | C68 | 122.7° | 120.0° |
| C64 | C66 | C67 | H118 | 118.5° | 119.9° |
| C64 | C66 | C68 | H118 | 118.3° | 120.0° |
| C64 | C66 | C67 | H119 | 180.0° | 66.7° |
| C64 | C66 | C67 | H120 | 60.0° | 173.3° |
| C64 | C66 | C67 | H121 | 60.0° | 53.3° |
| C64 | C66 | C68 | H122 | 180.0° | 60.0° |
| C64 | C66 | C68 | H123 | 60.0° | 180.0° |
| C64 | C66 | C68 | H124 | 60.0° | 60.0° |
| C66 | C64 | N20 | C55 | 140.5° | 85.0° |
| C66 | C64 | C65 | N21 | 102.0° | 76.2° |
| H117 | C64 | C65 | O14 | 163.7° | 136.3° |
| H117 | C64 | C66 | C67 | 59.6° | 54.9° |
| H117 | C64 | C66 | C68 | 63.4° | 174.9° |
| H117 | C64 | C66 | H118 | 178.2° | 65.1° |
| H117 | C64 | N20 | C55 | 20.5° | 34.9° |
| H117 | C64 | C65 | N21 | 16.0° | 43.7° |
| O14 | C65 | N21 | C69 | 5.2° | 4.7° |
| O14 | C65 | N21 | H125 | 174.7° | 175.4° |
| C67 | C66 | C68 | H118 | 118.8° | 120.1° |
| C66 | C67 | H119 | H120 | 120.0° | 120.0° |
| C66 | C67 | H119 | H121 | 120.0° | 120.1° |
| C66 | C67 | H120 | H121 | 120.0° | 120.0° |
| C67 | C66 | C68 | H122 | 57.1° | 180.0° |
| C67 | C66 | C68 | H123 | 62.9° | 60.0° |
| C67 | C66 | C68 | H124 | 177.1° | 59.9° |
| C68 | C66 | C67 | H119 | 57.2° | 53.3° |
| C68 | C66 | C67 | H120 | 177.3° | 66.7° |
| C68 | C66 | C67 | H121 | 62.7° | 173.3° |
| C66 | C68 | H122 | H123 | 120.0° | 119.9° |
| C66 | C68 | H122 | H124 | 120.0° | 120.0° |
| C66 | C68 | H123 | H124 | 120.0° | 120.0° |
| H118 | C66 | C67 | H119 | 61.6° | 173.4° |
| H118 | C66 | C67 | H120 | 58.5° | 53.4° |
| H118 | C66 | C67 | H121 | 178.4° | 66.6° |
| H118 | C66 | C68 | H122 | 61.7° | 59.9° |
| H118 | C66 | C68 | H123 | 178.3° | 60.0° |
| H118 | C66 | C68 | H124 | 58.3° | 180.0° |
| H119 | C67 | H120 | H121 | 120.0° | 120.0° |
| H122 | C68 | H123 | H124 | 119.9° | 120.1° |
| C69 | N21 | H125 | C65 | 180.0° | 179.9° |
| N21 | C69 | C70 | C71 | 122.4° | 120.0° |
| N21 | C69 | C70 | H126 | 119.4° | 120.0° |
| N21 | C69 | C71 | H126 | 119.9° | 120.0° |
| N21 | C69 | C70 | O15 | 177.0° | 0.1° |
| N21 | C69 | C70 | O16 | 1.0° | 179.9° |
| N21 | C69 | C71 | C72 | 64.0° | 65.0° |
| N21 | C69 | C71 | H127 | 56.7° | 55.0° |
| N21 | C69 | C71 | H128 | 175.3° | 175.0° |
| H125 | N21 | C69 | C70 | 97.8° | 95.0° |
| H125 | N21 | C69 | C71 | 23.9° | 24.9° |
| H125 | N21 | C69 | H126 | 143.3° | 145.0° |
| C70 | C69 | C71 | H126 | 118.3° | 120.0° |
| C69 | C70 | O15 | O16 | 176.9° | 179.9° |
| C70 | C69 | C71 | C72 | 174.2° | 175.0° |
| C70 | C69 | C71 | H127 | 65.1° | 65.0° |
| C70 | C69 | C71 | H128 | 53.5° | 55.0° |
| C69 | C70 | O16 | H138 | 90.0° | 180.0° |
| C70 | C69 | N21 | C65 | 82.3° | 85.1° |
| C71 | C69 | C70 | O15 | 54.6° | 120.0° |
| C71 | C69 | C70 | O16 | 121.4° | 60.1° |
| C69 | C71 | C72 | H127 | 120.7° | 120.0° |
| C69 | C71 | C72 | H128 | 120.7° | 120.0° |
| C69 | C71 | H127 | H128 | 117.8° | 120.0° |
| C69 | C71 | C72 | C73 | 168.4° | 180.0° |
| C69 | C71 | C72 | H129 | 48.2° | 60.0° |
| C69 | C71 | C72 | H130 | 71.4° | 60.0° |
| C71 | C69 | N21 | C65 | 156.1° | 155.0° |
| H126 | C69 | C70 | O15 | 63.6° | 119.9° |
| H126 | C69 | C70 | O16 | 120.4° | 59.9° |
| H126 | C69 | C71 | C72 | 55.9° | 55.0° |
| H126 | C69 | C71 | H127 | 176.6° | 175.0° |
| H126 | C69 | C71 | H128 | 64.8° | 65.0° |
| H126 | C69 | N21 | C65 | 36.7° | 34.9° |
| O15 | C70 | O16 | H138 | 90.0° | 0.1° |
| C72 | C71 | H127 | H128 | 117.9° | 120.0° |
| C71 | C72 | C73 | H129 | 120.2° | 120.0° |
| C71 | C72 | C73 | H130 | 120.2° | 120.0° |
| C71 | C72 | H129 | H130 | 119.4° | 120.0° |
| C71 | C72 | C73 | N22 | 166.5° | 180.0° |
| C71 | C72 | C73 | H131 | 46.1° | 60.0° |
| C71 | C72 | C73 | H132 | 73.2° | 60.0° |
| H127 | C71 | C72 | C73 | 70.9° | 60.0° |
| H127 | C71 | C72 | H129 | 168.9° | 180.0° |
| H127 | C71 | C72 | H130 | 49.4° | 60.0° |
| H128 | C71 | C72 | C73 | 47.7° | 60.0° |
| H128 | C71 | C72 | H129 | 72.5° | 60.0° |
| H128 | C71 | C72 | H130 | 167.9° | 180.0° |
| C73 | C72 | H129 | H130 | 119.4° | 120.0° |
| C72 | C73 | N22 | H131 | 120.4° | 120.0° |
| C72 | C73 | N22 | H132 | 120.3° | 120.0° |
| C72 | C73 | H131 | H132 | 118.9° | 120.0° |
| C72 | C73 | N22 | C74 | 178.6° | 179.9° |
| C72 | C73 | N22 | H133 | 1.4° | 0.0° |
| H129 | C72 | C73 | N22 | 73.3° | 60.0° |
| H129 | C72 | C73 | H131 | 166.3° | 180.0° |
| H129 | C72 | C73 | H132 | 47.0° | 60.0° |
| H130 | C72 | C73 | N22 | 46.2° | 60.0° |
| H130 | C72 | C73 | H131 | 74.1° | 60.0° |
| H130 | C72 | C73 | H132 | 166.6° | 180.0° |
| N22 | C73 | H131 | H132 | 118.9° | 120.0° |
| C73 | N22 | C74 | H133 | 180.0° | 179.9° |
| C73 | N22 | C74 | N23 | 0.3° | 0.1° |
| C73 | N22 | C74 | N24 | 179.8° | 180.0° |
| H131 | C73 | N22 | C74 | 58.2° | 60.1° |
| H131 | C73 | N22 | H133 | 121.8° | 120.0° |
| H132 | C73 | N22 | C74 | 61.1° | 60.0° |
| H132 | C73 | N22 | H133 | 118.9° | 120.0° |
| N22 | C74 | N23 | N24 | 179.9° | 179.9° |
| N22 | C74 | N23 | H134 | 179.9° | 0.1° |
| N22 | C74 | N23 | H135 | 0.1° | 180.0° |
| N22 | C74 | N24 | H136 | 179.9° | 0.0° |
| N22 | C74 | N24 | H137 | 0.1° | 179.9° |
| H133 | N22 | C74 | N23 | 179.7° | 180.0° |
| H133 | N22 | C74 | N24 | 0.2° | 0.0° |
| C74 | N23 | H134 | H135 | 180.0° | 180.0° |
| N23 | C74 | N24 | H136 | 0.0° | 179.9° |
| N23 | C74 | N24 | H137 | 180.0° | 0.0° |
| N24 | C74 | N23 | H134 | 0.0° | 180.0° |
| N24 | C74 | N23 | H135 | 180.0° | 0.0° |
| C74 | N24 | H136 | H137 | 180.0° | 179.9° |
