PRD_000942
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| N1 | C3 | sing | 1.46Å | 1.49Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| 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 | 1.46Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| 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 | 1.46Å | 1.46Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| 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 | 1.34Å | |
| 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 | 1.47Å | |
| 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 | 1.47Å | 1.45Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.22Å | |
| 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 | |
| O7 | C36 | doub | 1.21Å | 1.23Å | |
| C36 | C31 | sing | 1.51Å | 1.50Å | |
| C31 | N10 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C34 | C33 | sing | 1.51Å | 1.50Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| N11 | C33 | sing | 1.35Å | 1.33Å | |
| N11 | C32 | sing | 1.47Å | 1.45Å | |
| C33 | O8 | doub | 1.21Å | 1.23Å | |
| N10 | H57 | sing | 0.97Å | 1.00Å | |
| C31 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | H59 | sing | 1.09Å | 1.10Å | |
| C32 | H60 | sing | 1.09Å | 1.10Å | |
| N11 | H61 | sing | 0.97Å | 1.00Å | |
| C34 | H62 | sing | 1.09Å | 1.10Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| C35 | H64 | sing | 1.09Å | 1.10Å | |
| C35 | H65 | sing | 1.09Å | 1.10Å | |
| C35 | H66 | sing | 1.09Å | 1.10Å | |
| N12 | C37 | sing | 1.47Å | 1.45Å | |
| N12 | H67 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H68 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.23Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | S1 | sing | 1.81Å | 1.81Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C40 | H72 | sing | 1.09Å | 1.10Å | |
| S1 | C41 | sing | 1.81Å | 1.80Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| C41 | H74 | sing | 1.09Å | 1.10Å | |
| C41 | H75 | sing | 1.09Å | 1.10Å | |
| N13 | C42 | sing | 1.47Å | 1.47Å | |
| N13 | H76 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.52Å | |
| C42 | C44 | sing | 1.53Å | 1.54Å | |
| C42 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | O10 | doub | 1.21Å | 1.25Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.52Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| C45 | H81 | sing | 1.09Å | 1.10Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C46 | H83 | sing | 1.09Å | 1.10Å | |
| C46 | H84 | sing | 1.09Å | 1.10Å | |
| N14 | C47 | sing | 1.47Å | 1.45Å | |
| N14 | H85 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.51Å | |
| C47 | C49 | sing | 1.53Å | 1.53Å | |
| C47 | H86 | sing | 1.09Å | 1.10Å | |
| C48 | O11 | doub | 1.21Å | 1.22Å | |
| C49 | C50 | sing | 1.53Å | 1.53Å | |
| C49 | H87 | sing | 1.09Å | 1.10Å | |
| C49 | H88 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C50 | H89 | sing | 1.09Å | 1.10Å | |
| C50 | H90 | sing | 1.09Å | 1.10Å | |
| C51 | N15 | sing | 1.47Å | 1.46Å | |
| C51 | H91 | sing | 1.09Å | 1.10Å | |
| C51 | H92 | sing | 1.09Å | 1.10Å | |
| N15 | C52 | sing | 1.37Å | 1.33Å | |
| N15 | H93 | sing | 0.97Å | 1.00Å | |
| C52 | N16 | sing | 1.33Å | 1.33Å | |
| C52 | N17 | doub | 1.33Å | 1.33Å | |
| N16 | H94 | sing | 0.97Å | 1.00Å | |
| N16 | H95 | sing | 0.97Å | 1.00Å | |
| N17 | H96 | sing | 0.97Å | 1.00Å | |
| N17 | H97 | sing | 0.97Å | 1.00Å | |
| N18 | C53 | sing | 1.47Å | 1.45Å | |
| N18 | C57 | sing | 1.47Å | 1.47Å | |
| C53 | C54 | sing | 1.51Å | 1.52Å | |
| C53 | C55 | sing | 1.54Å | 1.53Å | |
| C53 | H98 | sing | 1.09Å | 1.10Å | |
| C54 | O12 | doub | 1.21Å | 1.22Å | |
| C55 | C56 | sing | 1.55Å | 1.48Å | |
| C55 | H99 | sing | 1.09Å | 1.10Å | |
| C55 | H100 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.55Å | 1.50Å | |
| C56 | H101 | sing | 1.09Å | 1.10Å | |
| C56 | H102 | sing | 1.09Å | 1.10Å | |
| C57 | H103 | sing | 1.09Å | 1.10Å | |
| C57 | H104 | sing | 1.09Å | 1.10Å | |
| N19 | C58 | sing | 1.46Å | 1.45Å | |
| N19 | H105 | sing | 0.97Å | 1.00Å | |
| C58 | C59 | sing | 1.51Å | 1.50Å | |
| C58 | C60 | sing | 1.53Å | 1.52Å | |
| C58 | H106 | sing | 1.09Å | 1.10Å | |
| C59 | O13 | doub | 1.21Å | 1.23Å | |
| C60 | C61 | sing | 1.51Å | 1.51Å | |
| C60 | H107 | sing | 1.09Å | 1.10Å | |
| C60 | H108 | sing | 1.09Å | 1.10Å | |
| C61 | C62 | doub | 1.34Å | 1.39Å | Aromatic |
| C61 | C63 | sing | 1.46Å | 1.47Å | Aromatic |
| C62 | N20 | sing | 1.37Å | 1.37Å | Aromatic |
| C62 | H109 | sing | 1.08Å | 1.08Å | |
| C63 | C64 | doub | 1.41Å | 1.47Å | Aromatic |
| C63 | C65 | sing | 1.40Å | 1.39Å | Aromatic |
| N20 | C64 | sing | 1.38Å | 1.35Å | Aromatic |
| N20 | H110 | sing | 0.97Å | 1.00Å | |
| C64 | C66 | sing | 1.39Å | 1.39Å | Aromatic |
| C65 | C67 | doub | 1.37Å | 1.40Å | Aromatic |
| C65 | H111 | sing | 1.08Å | 1.08Å | |
| C66 | C68 | doub | 1.38Å | 1.40Å | Aromatic |
| C66 | H112 | sing | 1.08Å | 1.08Å | |
| C67 | C68 | sing | 1.39Å | 1.40Å | Aromatic |
| C67 | H113 | sing | 1.08Å | 1.08Å | |
| C68 | H114 | sing | 1.08Å | 1.08Å | |
| N21 | C69 | sing | 1.47Å | 1.46Å | |
| N21 | H115 | sing | 0.97Å | 1.00Å | |
| C69 | C70 | sing | 1.51Å | 1.52Å | |
| C69 | C71 | sing | 1.53Å | 1.54Å | |
| C69 | H116 | sing | 1.09Å | 1.10Å | |
| C70 | O14 | doub | 1.21Å | 1.23Å | |
| C71 | C72 | sing | 1.53Å | 1.52Å | |
| C71 | C73 | sing | 1.53Å | 1.52Å | |
| C71 | H117 | sing | 1.09Å | 1.10Å | |
| C72 | H118 | sing | 1.09Å | 1.10Å | |
| C72 | H119 | sing | 1.09Å | 1.10Å | |
| C72 | H120 | sing | 1.09Å | 1.10Å | |
| C73 | H121 | sing | 1.09Å | 1.10Å | |
| C73 | H122 | sing | 1.09Å | 1.10Å | |
| C73 | H123 | sing | 1.09Å | 1.10Å | |
| N22 | C74 | sing | 1.47Å | 1.46Å | |
| N22 | H124 | sing | 0.97Å | 1.00Å | |
| C74 | C75 | sing | 1.51Å | 1.52Å | |
| C74 | C76 | sing | 1.53Å | 1.53Å | |
| C74 | H125 | sing | 1.09Å | 1.10Å | |
| C75 | O15 | doub | 1.21Å | 1.23Å | |
| C75 | O16 | sing | 1.34Å | 93.35Å | |
| C76 | C77 | sing | 1.53Å | 1.52Å | |
| C76 | H126 | sing | 1.09Å | 1.10Å | |
| C76 | H127 | sing | 1.09Å | 1.10Å | |
| C77 | C78 | sing | 1.53Å | 1.52Å | |
| C77 | H128 | sing | 1.09Å | 1.10Å | |
| C77 | H129 | sing | 1.09Å | 1.10Å | |
| C78 | N23 | sing | 1.47Å | 1.45Å | |
| C78 | H130 | sing | 1.09Å | 1.10Å | |
| C78 | H131 | sing | 1.09Å | 1.10Å | |
| N23 | C79 | sing | 1.37Å | 1.33Å | |
| N23 | H132 | sing | 0.97Å | 1.00Å | |
| C79 | N24 | sing | 1.33Å | 1.33Å | |
| C79 | N25 | doub | 1.33Å | 1.33Å | |
| N24 | H133 | sing | 0.97Å | 1.00Å | |
| N24 | H134 | sing | 0.97Å | 1.00Å | |
| N25 | H135 | sing | 0.97Å | 1.00Å | |
| N25 | H136 | sing | 0.97Å | 1.00Å | |
| O16 | H137 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 91.08Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C10 | N4 | sing | 1.35Å | 1.33Å | |
| C16 | N8 | sing | 1.35Å | 1.35Å | |
| C22 | N9 | sing | 1.35Å | 1.33Å | |
| C27 | N10 | sing | 1.35Å | 1.33Å | |
| C36 | N12 | sing | 1.35Å | 1.33Å | |
| C38 | N13 | sing | 1.35Å | 1.33Å | |
| C43 | N14 | sing | 1.35Å | 1.33Å | |
| C48 | N18 | sing | 1.35Å | 1.34Å | |
| C54 | N19 | sing | 1.35Å | 1.33Å | |
| C59 | N21 | sing | 1.35Å | 1.33Å | |
| C70 | N22 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | C2 | H1 | 90.0° | 109.4° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C1 | C2 | H3 | 90.0° | 109.4° |
| C2 | C1 | N1 | 90.0° | 120.0° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| H1 | C2 | H3 | 90.0° | 109.5° |
| H2 | C2 | H3 | 90.0° | 109.5° |
| C3 | N1 | H4 | 118.1° | 120.0° |
| N1 | C3 | C4 | 111.6° | 109.4° |
| N1 | C3 | C5 | 110.4° | 109.5° |
| N1 | C3 | H5 | 108.9° | 109.5° |
| C3 | N1 | C1 | 123.7° | 120.0° |
| H4 | N1 | C1 | 118.1° | 119.9° |
| C4 | C3 | C5 | 109.0° | 109.5° |
| C4 | C3 | H5 | 108.5° | 109.4° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N3 | 115.5° | 120.0° |
| C5 | C3 | H5 | 108.4° | 109.5° |
| C3 | C5 | C6 | 114.2° | 109.5° |
| C3 | C5 | H6 | 108.3° | 109.5° |
| C3 | C5 | H7 | 108.3° | 109.5° |
| O2 | C4 | N3 | 123.7° | 120.0° |
| C6 | C5 | H6 | 108.3° | 109.4° |
| C6 | C5 | H7 | 108.3° | 109.4° |
| C5 | C6 | C7 | 111.1° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.4° |
| C5 | C6 | H9 | 109.0° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.5° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C6 | C7 | C8 | 111.1° | 109.4° |
| C6 | C7 | H10 | 109.1° | 109.5° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| C8 | C7 | H10 | 109.1° | 109.4° |
| C8 | C7 | H11 | 109.1° | 109.5° |
| C7 | C8 | N2 | 112.4° | 109.5° |
| C7 | C8 | H12 | 108.8° | 109.4° |
| C7 | C8 | H13 | 108.7° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| N2 | C8 | H12 | 108.8° | 109.5° |
| N2 | C8 | H13 | 108.8° | 109.5° |
| C8 | N2 | H14 | 109.5° | 109.4° |
| C8 | N2 | H15 | 109.5° | 109.4° |
| C8 | N2 | H16 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.4° |
| H14 | N2 | H15 | 109.5° | 109.4° |
| H14 | N2 | H16 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.5° | 109.5° |
| C9 | N3 | H17 | 118.5° | 120.0° |
| N3 | C9 | C10 | 109.1° | 109.5° |
| N3 | C9 | C11 | 109.3° | 109.5° |
| N3 | C9 | H18 | 109.5° | 109.4° |
| C9 | N3 | C4 | 123.0° | 120.0° |
| H17 | N3 | C4 | 118.5° | 120.0° |
| C10 | C9 | C11 | 111.5° | 109.5° |
| C10 | C9 | H18 | 108.6° | 109.5° |
| C9 | C10 | O3 | 120.5° | 120.0° |
| C9 | C10 | N4 | 116.5° | 120.0° |
| C11 | C9 | H18 | 108.7° | 109.5° |
| C9 | C11 | C12 | 119.7° | 109.5° |
| C9 | C11 | H19 | 106.8° | 109.4° |
| C9 | C11 | H20 | 106.9° | 109.5° |
| O3 | C10 | N4 | 123.0° | 120.0° |
| C12 | C11 | H19 | 106.9° | 109.4° |
| C12 | C11 | H20 | 106.8° | 109.5° |
| C11 | C12 | C13 | 112.2° | 109.4° |
| C11 | C12 | C14 | 109.4° | 109.4° |
| C11 | C12 | H21 | 108.3° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | C14 | 110.2° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.4° |
| C12 | C13 | H22 | 109.5° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C13 | H24 | 109.5° | 109.5° |
| C14 | C12 | H21 | 108.3° | 109.5° |
| C12 | C14 | H25 | 109.5° | 109.5° |
| C12 | C14 | H26 | 109.5° | 109.5° |
| C12 | C14 | H27 | 109.5° | 109.4° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H24 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.4° | 109.5° |
| H25 | C14 | H26 | 109.5° | 109.5° |
| H25 | C14 | H27 | 109.5° | 109.4° |
| H26 | C14 | H27 | 109.4° | 109.5° |
| C15 | N4 | H28 | 118.6° | 120.0° |
| N4 | C15 | C16 | 111.8° | 109.5° |
| N4 | C15 | C17 | 110.4° | 109.5° |
| N4 | C15 | H29 | 109.5° | 109.5° |
| C15 | N4 | C10 | 122.9° | 120.0° |
| H28 | N4 | C10 | 118.6° | 120.0° |
| C16 | C15 | C17 | 108.1° | 109.5° |
| C16 | C15 | H29 | 108.7° | 109.4° |
| C15 | C16 | O4 | 119.5° | 120.0° |
| C15 | C16 | N8 | 117.9° | 120.0° |
| C17 | C15 | H29 | 108.3° | 109.4° |
| C15 | C17 | C18 | 116.3° | 109.4° |
| C15 | C17 | H30 | 107.7° | 109.5° |
| C15 | C17 | H31 | 107.7° | 109.5° |
| O4 | C16 | N8 | 122.6° | 120.0° |
| C18 | C17 | H30 | 107.7° | 109.5° |
| C18 | C17 | H31 | 107.8° | 109.4° |
| C17 | C18 | C19 | 111.7° | 109.5° |
| C17 | C18 | H32 | 108.9° | 109.5° |
| C17 | C18 | H33 | 108.9° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C19 | C18 | H32 | 108.9° | 109.4° |
| C19 | C18 | H33 | 108.9° | 109.4° |
| C18 | C19 | N5 | 112.7° | 109.5° |
| C18 | C19 | H34 | 108.7° | 109.5° |
| C18 | C19 | H35 | 108.6° | 109.4° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| N5 | C19 | H34 | 108.6° | 109.6° |
| N5 | C19 | H35 | 108.6° | 109.5° |
| C19 | N5 | C20 | 126.1° | 119.9° |
| C19 | N5 | H36 | 116.9° | 120.0° |
| H34 | C19 | H35 | 109.5° | 109.4° |
| C20 | N5 | H36 | 116.9° | 120.1° |
| N5 | C20 | N6 | 122.2° | 120.1° |
| N5 | C20 | N7 | 119.4° | 120.0° |
| N6 | C20 | N7 | 118.4° | 120.0° |
| C20 | N6 | H37 | 120.0° | 119.9° |
| C20 | N6 | H38 | 120.0° | 120.0° |
| C20 | N7 | H39 | 120.0° | 120.0° |
| C20 | N7 | H40 | 120.0° | 120.0° |
| H37 | N6 | H38 | 120.0° | 120.1° |
| H39 | N7 | H40 | 120.0° | 120.0° |
| C21 | N8 | C25 | 111.4° | 108.7° |
| N8 | C21 | C22 | 111.8° | 109.9° |
| N8 | C21 | C23 | 103.6° | 107.3° |
| N8 | C21 | H41 | 110.9° | 109.9° |
| C21 | N8 | C16 | 119.3° | 125.7° |
| N8 | C25 | C24 | 103.0° | 104.7° |
| N8 | C25 | H46 | 111.0° | 110.4° |
| N8 | C25 | H47 | 111.0° | 110.4° |
| C25 | N8 | C16 | 128.6° | 125.6° |
| C22 | C21 | C23 | 110.3° | 109.9° |
| C22 | C21 | H41 | 110.1° | 109.8° |
| C21 | C22 | O5 | 120.2° | 120.0° |
| C21 | C22 | N9 | 116.0° | 120.0° |
| C23 | C21 | H41 | 109.9° | 110.0° |
| C21 | C23 | C24 | 105.2° | 102.9° |
| C21 | C23 | H42 | 110.5° | 110.7° |
| C21 | C23 | H43 | 110.5° | 110.7° |
| O5 | C22 | N9 | 123.8° | 120.0° |
| C24 | C23 | H42 | 110.5° | 110.7° |
| C24 | C23 | H43 | 110.5° | 110.7° |
| C23 | C24 | C25 | 104.9° | 101.5° |
| C23 | C24 | H44 | 110.6° | 111.0° |
| C23 | C24 | H45 | 110.6° | 111.0° |
| H42 | C23 | H43 | 109.5° | 110.8° |
| C25 | C24 | H44 | 110.6° | 111.2° |
| C25 | C24 | H45 | 110.6° | 110.9° |
| C24 | C25 | H46 | 111.1° | 110.5° |
| C24 | C25 | H47 | 111.1° | 110.4° |
| H44 | C24 | H45 | 109.5° | 110.9° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| C26 | N9 | H48 | 118.6° | 120.0° |
| N9 | C26 | C27 | 107.6° | 109.4° |
| N9 | C26 | C28 | 111.8° | 109.5° |
| N9 | C26 | H49 | 110.8° | 109.5° |
| C26 | N9 | C22 | 122.7° | 120.0° |
| H48 | N9 | C22 | 118.7° | 120.0° |
| C27 | C26 | C28 | 107.0° | 109.5° |
| C27 | C26 | H49 | 110.0° | 109.4° |
| C26 | C27 | O6 | 119.6° | 120.0° |
| C26 | C27 | N10 | 117.2° | 120.0° |
| C28 | C26 | H49 | 109.6° | 109.5° |
| C26 | C28 | C29 | 110.4° | 109.4° |
| C26 | C28 | C30 | 110.9° | 109.4° |
| C26 | C28 | H50 | 108.0° | 109.5° |
| O6 | C27 | N10 | 123.2° | 120.0° |
| C29 | C28 | C30 | 111.1° | 109.5° |
| C29 | C28 | H50 | 108.3° | 109.5° |
| C28 | C29 | H51 | 109.5° | 109.5° |
| C28 | C29 | H52 | 109.4° | 109.5° |
| C28 | C29 | H53 | 109.4° | 109.5° |
| C30 | C28 | H50 | 108.2° | 109.5° |
| C28 | C30 | H54 | 109.5° | 109.5° |
| C28 | C30 | H55 | 109.5° | 109.4° |
| C28 | C30 | H56 | 109.4° | 109.5° |
| H51 | C29 | H52 | 109.4° | 109.4° |
| H51 | C29 | H53 | 109.5° | 109.4° |
| H52 | C29 | H53 | 109.5° | 109.5° |
| H54 | C30 | H55 | 109.5° | 109.5° |
| H54 | C30 | H56 | 109.5° | 109.5° |
| H55 | C30 | H56 | 109.5° | 109.4° |
| O7 | C36 | C31 | 121.0° | 120.0° |
| O7 | C36 | N12 | 123.3° | 120.0° |
| C36 | C31 | N10 | 111.6° | 109.5° |
| C36 | C31 | C32 | 110.7° | 109.5° |
| C36 | C31 | H58 | 108.0° | 109.5° |
| C31 | C36 | N12 | 115.7° | 120.0° |
| N10 | C31 | C32 | 110.0° | 109.5° |
| C31 | N10 | H57 | 119.2° | 120.0° |
| N10 | C31 | H58 | 108.5° | 109.5° |
| C31 | N10 | C27 | 121.6° | 119.9° |
| C31 | C32 | N11 | 109.8° | 109.5° |
| C32 | C31 | H58 | 107.8° | 109.5° |
| C31 | C32 | H59 | 109.4° | 109.5° |
| C31 | C32 | H60 | 109.4° | 109.5° |
| C33 | C34 | C35 | 105.6° | 109.5° |
| C34 | C33 | N11 | 114.4° | 120.0° |
| C34 | C33 | O8 | 120.7° | 120.0° |
| C33 | C34 | H62 | 110.4° | 109.5° |
| C33 | C34 | H63 | 110.4° | 109.5° |
| C35 | C34 | H62 | 110.4° | 109.4° |
| C35 | C34 | H63 | 110.4° | 109.4° |
| C34 | C35 | H64 | 109.5° | 109.5° |
| C34 | C35 | H65 | 109.4° | 109.5° |
| C34 | C35 | H66 | 109.4° | 109.5° |
| C33 | N11 | C32 | 122.0° | 120.0° |
| N11 | C33 | O8 | 124.9° | 120.0° |
| C33 | N11 | H61 | 119.0° | 120.0° |
| N11 | C32 | H59 | 109.4° | 109.5° |
| N11 | C32 | H60 | 109.4° | 109.5° |
| C32 | N11 | H61 | 119.0° | 120.0° |
| H57 | N10 | C27 | 119.2° | 120.1° |
| H59 | C32 | H60 | 109.5° | 109.4° |
| H62 | C34 | H63 | 109.5° | 109.5° |
| H64 | C35 | H65 | 109.5° | 109.5° |
| H64 | C35 | H66 | 109.5° | 109.4° |
| H65 | C35 | H66 | 109.5° | 109.5° |
| C37 | N12 | H67 | 118.5° | 120.0° |
| N12 | C37 | C38 | 105.5° | 109.5° |
| N12 | C37 | C39 | 109.1° | 109.5° |
| N12 | C37 | H68 | 111.3° | 109.5° |
| C37 | N12 | C36 | 123.0° | 120.0° |
| H67 | N12 | C36 | 118.5° | 120.0° |
| C38 | C37 | C39 | 110.3° | 109.5° |
| C38 | C37 | H68 | 110.4° | 109.5° |
| C37 | C38 | O9 | 119.9° | 120.0° |
| C37 | C38 | N13 | 116.9° | 120.0° |
| C39 | C37 | H68 | 110.1° | 109.5° |
| C37 | C39 | C40 | 115.5° | 109.5° |
| C37 | C39 | H69 | 108.0° | 109.5° |
| C37 | C39 | H70 | 108.0° | 109.5° |
| O9 | C38 | N13 | 123.2° | 120.0° |
| C40 | C39 | H69 | 108.0° | 109.4° |
| C40 | C39 | H70 | 107.9° | 109.4° |
| C39 | C40 | S1 | 112.9° | 109.5° |
| C39 | C40 | H71 | 108.6° | 109.5° |
| C39 | C40 | H72 | 108.6° | 109.5° |
| H69 | C39 | H70 | 109.5° | 109.5° |
| S1 | C40 | H71 | 108.6° | 109.5° |
| S1 | C40 | H72 | 108.6° | 109.5° |
| C40 | S1 | C41 | 101.9° | 103.0° |
| H71 | C40 | H72 | 109.4° | 109.4° |
| S1 | C41 | H73 | 109.5° | 109.5° |
| S1 | C41 | H74 | 109.5° | 109.5° |
| S1 | C41 | H75 | 109.5° | 109.5° |
| H73 | C41 | H74 | 109.5° | 109.5° |
| H73 | C41 | H75 | 109.5° | 109.5° |
| H74 | C41 | H75 | 109.5° | 109.5° |
| C42 | N13 | H76 | 119.1° | 120.0° |
| N13 | C42 | C43 | 110.9° | 109.5° |
| N13 | C42 | C44 | 111.9° | 109.4° |
| N13 | C42 | H77 | 108.8° | 109.5° |
| C42 | N13 | C38 | 121.7° | 120.0° |
| H76 | N13 | C38 | 119.1° | 120.0° |
| C43 | C42 | C44 | 109.1° | 109.5° |
| C43 | C42 | H77 | 108.1° | 109.5° |
| C42 | C43 | O10 | 121.7° | 120.0° |
| C42 | C43 | N14 | 114.3° | 120.0° |
| C44 | C42 | H77 | 107.9° | 109.5° |
| C42 | C44 | C45 | 110.6° | 109.4° |
| C42 | C44 | C46 | 110.2° | 109.5° |
| C42 | C44 | H78 | 108.5° | 109.5° |
| O10 | C43 | N14 | 123.9° | 120.0° |
| C45 | C44 | C46 | 110.2° | 109.5° |
| C45 | C44 | H78 | 108.7° | 109.5° |
| C44 | C45 | H79 | 109.5° | 109.5° |
| C44 | C45 | H80 | 109.5° | 109.5° |
| C44 | C45 | H81 | 109.5° | 109.5° |
| C46 | C44 | H78 | 108.7° | 109.5° |
| C44 | C46 | H82 | 109.5° | 109.4° |
| C44 | C46 | H83 | 109.5° | 109.5° |
| C44 | C46 | H84 | 109.5° | 109.5° |
| H79 | C45 | H80 | 109.5° | 109.5° |
| H79 | C45 | H81 | 109.4° | 109.5° |
| H80 | C45 | H81 | 109.5° | 109.4° |
| H82 | C46 | H83 | 109.5° | 109.5° |
| H82 | C46 | H84 | 109.5° | 109.5° |
| H83 | C46 | H84 | 109.4° | 109.5° |
| C47 | N14 | H85 | 118.7° | 120.0° |
| N14 | C47 | C48 | 108.0° | 109.5° |
| N14 | C47 | C49 | 110.2° | 109.4° |
| N14 | C47 | H86 | 110.2° | 109.5° |
| C47 | N14 | C43 | 122.6° | 120.0° |
| H85 | N14 | C43 | 118.7° | 120.0° |
| C48 | C47 | C49 | 109.9° | 109.5° |
| C48 | C47 | H86 | 109.3° | 109.5° |
| C47 | C48 | O11 | 120.2° | 120.0° |
| C47 | C48 | N18 | 117.2° | 120.0° |
| C49 | C47 | H86 | 109.1° | 109.5° |
| C47 | C49 | C50 | 114.6° | 109.5° |
| C47 | C49 | H87 | 108.2° | 109.5° |
| C47 | C49 | H88 | 108.1° | 109.5° |
| O11 | C48 | N18 | 122.6° | 120.0° |
| C50 | C49 | H87 | 108.2° | 109.5° |
| C50 | C49 | H88 | 108.2° | 109.4° |
| C49 | C50 | C51 | 113.0° | 109.5° |
| C49 | C50 | H89 | 108.6° | 109.5° |
| C49 | C50 | H90 | 108.6° | 109.4° |
| H87 | C49 | H88 | 109.5° | 109.5° |
| C51 | C50 | H89 | 108.6° | 109.5° |
| C51 | C50 | H90 | 108.6° | 109.5° |
| C50 | C51 | N15 | 111.8° | 109.5° |
| C50 | C51 | H91 | 108.9° | 109.5° |
| C50 | C51 | H92 | 108.9° | 109.5° |
| H89 | C50 | H90 | 109.5° | 109.5° |
| N15 | C51 | H91 | 108.9° | 109.4° |
| N15 | C51 | H92 | 108.9° | 109.5° |
| C51 | N15 | C52 | 124.9° | 120.0° |
| C51 | N15 | H93 | 117.5° | 119.9° |
| H91 | C51 | H92 | 109.5° | 109.4° |
| C52 | N15 | H93 | 117.6° | 120.0° |
| N15 | C52 | N16 | 120.7° | 120.0° |
| N15 | C52 | N17 | 119.8° | 120.0° |
| N16 | C52 | N17 | 119.5° | 120.0° |
| C52 | N16 | H94 | 120.0° | 120.0° |
| C52 | N16 | H95 | 120.0° | 120.0° |
| C52 | N17 | H96 | 120.0° | 120.0° |
| C52 | N17 | H97 | 120.0° | 120.0° |
| H94 | N16 | H95 | 120.0° | 120.0° |
| H96 | N17 | H97 | 120.0° | 120.0° |
| C53 | N18 | C57 | 111.6° | 108.6° |
| N18 | C53 | C54 | 114.0° | 109.9° |
| N18 | C53 | C55 | 103.0° | 107.3° |
| N18 | C53 | H98 | 110.9° | 109.9° |
| C53 | N18 | C48 | 120.6° | 125.7° |
| N18 | C57 | C56 | 103.2° | 104.7° |
| N18 | C57 | H103 | 111.0° | 110.4° |
| N18 | C57 | H104 | 111.0° | 110.3° |
| C57 | N18 | C48 | 127.8° | 125.7° |
| C54 | C53 | C55 | 109.0° | 109.9° |
| C54 | C53 | H98 | 109.9° | 109.9° |
| C53 | C54 | O12 | 120.5° | 120.0° |
| C53 | C54 | N19 | 115.4° | 120.0° |
| C55 | C53 | H98 | 109.8° | 110.0° |
| C53 | C55 | C56 | 103.6° | 103.0° |
| C53 | C55 | H99 | 110.9° | 110.7° |
| C53 | C55 | H100 | 110.9° | 110.7° |
| O12 | C54 | N19 | 124.1° | 120.0° |
| C56 | C55 | H99 | 110.9° | 110.8° |
| C56 | C55 | H100 | 110.9° | 110.8° |
| C55 | C56 | C57 | 105.1° | 101.5° |
| C55 | C56 | H101 | 110.6° | 111.0° |
| C55 | C56 | H102 | 110.6° | 111.0° |
| H99 | C55 | H100 | 109.5° | 110.8° |
| C57 | C56 | H101 | 110.6° | 111.2° |
| C57 | C56 | H102 | 110.6° | 110.9° |
| C56 | C57 | H103 | 111.0° | 110.5° |
| C56 | C57 | H104 | 111.0° | 110.3° |
| H101 | C56 | H102 | 109.4° | 111.0° |
| H103 | C57 | H104 | 109.5° | 110.4° |
| C58 | N19 | H105 | 118.1° | 120.0° |
| N19 | C58 | C59 | 108.0° | 109.5° |
| N19 | C58 | C60 | 110.5° | 109.5° |
| N19 | C58 | H106 | 110.4° | 109.5° |
| C58 | N19 | C54 | 123.9° | 120.0° |
| H105 | N19 | C54 | 118.0° | 120.0° |
| C59 | C58 | C60 | 108.9° | 109.5° |
| C59 | C58 | H106 | 109.7° | 109.4° |
| C58 | C59 | O13 | 120.6° | 120.0° |
| C58 | C59 | N21 | 116.5° | 120.0° |
| C60 | C58 | H106 | 109.4° | 109.5° |
| C58 | C60 | C61 | 113.9° | 109.4° |
| C58 | C60 | H107 | 108.3° | 109.5° |
| C58 | C60 | H108 | 108.4° | 109.5° |
| O13 | C59 | N21 | 122.9° | 120.0° |
| C61 | C60 | H107 | 108.4° | 109.4° |
| C61 | C60 | H108 | 108.4° | 109.5° |
| C60 | C61 | C62 | 127.6° | 126.5° |
| C60 | C61 | C63 | 127.4° | 126.5° |
| H107 | C60 | H108 | 109.5° | 109.5° |
| C62 | C61 | C63 | 105.0° | 107.0° |
| C61 | C62 | N20 | 111.1° | 109.9° |
| C61 | C62 | H109 | 124.4° | 125.0° |
| C61 | C63 | C64 | 106.2° | 106.0° |
| C61 | C63 | C65 | 134.8° | 134.0° |
| N20 | C62 | H109 | 124.5° | 125.1° |
| C62 | N20 | C64 | 110.6° | 109.9° |
| C62 | N20 | H110 | 124.7° | 125.0° |
| C64 | C63 | C65 | 119.1° | 119.9° |
| C63 | C64 | N20 | 107.1° | 107.2° |
| C63 | C64 | C66 | 122.0° | 119.3° |
| C63 | C65 | C67 | 118.4° | 119.8° |
| C63 | C65 | H111 | 120.8° | 120.1° |
| C64 | N20 | H110 | 124.7° | 125.1° |
| N20 | C64 | C66 | 130.9° | 133.5° |
| C64 | C66 | C68 | 117.0° | 119.8° |
| C64 | C66 | H112 | 121.5° | 120.1° |
| C67 | C65 | H111 | 120.8° | 120.1° |
| C65 | C67 | C68 | 121.6° | 120.5° |
| C65 | C67 | H113 | 119.2° | 119.7° |
| C68 | C66 | H112 | 121.5° | 120.1° |
| C66 | C68 | C67 | 122.0° | 120.7° |
| C66 | C68 | H114 | 119.0° | 119.6° |
| C68 | C67 | H113 | 119.2° | 119.8° |
| C67 | C68 | H114 | 119.0° | 119.7° |
| C69 | N21 | H115 | 119.1° | 120.0° |
| N21 | C69 | C70 | 109.3° | 109.5° |
| N21 | C69 | C71 | 111.3° | 109.5° |
| N21 | C69 | H116 | 109.4° | 109.4° |
| C69 | N21 | C59 | 121.8° | 120.0° |
| H115 | N21 | C59 | 119.1° | 120.0° |
| C70 | C69 | C71 | 109.9° | 109.5° |
| C70 | C69 | H116 | 108.6° | 109.5° |
| C69 | C70 | O14 | 120.2° | 120.0° |
| C69 | C70 | N22 | 116.5° | 120.0° |
| C71 | C69 | H116 | 108.3° | 109.5° |
| C69 | C71 | C72 | 110.9° | 109.5° |
| C69 | C71 | C73 | 110.1° | 109.5° |
| C69 | C71 | H117 | 108.2° | 109.5° |
| O14 | C70 | N22 | 123.3° | 120.0° |
| C72 | C71 | C73 | 110.6° | 109.5° |
| C72 | C71 | H117 | 108.5° | 109.5° |
| C71 | C72 | H118 | 109.5° | 109.4° |
| C71 | C72 | H119 | 109.5° | 109.5° |
| C71 | C72 | H120 | 109.5° | 109.5° |
| C73 | C71 | H117 | 108.5° | 109.5° |
| C71 | C73 | H121 | 109.5° | 109.5° |
| C71 | C73 | H122 | 109.5° | 109.5° |
| C71 | C73 | H123 | 109.5° | 109.5° |
| H118 | C72 | H119 | 109.4° | 109.5° |
| H118 | C72 | H120 | 109.5° | 109.5° |
| H119 | C72 | H120 | 109.5° | 109.6° |
| H121 | C73 | H122 | 109.5° | 109.5° |
| H121 | C73 | H123 | 109.5° | 109.4° |
| H122 | C73 | H123 | 109.5° | 109.5° |
| C74 | N22 | H124 | 118.9° | 120.0° |
| N22 | C74 | C75 | 109.1° | 109.5° |
| N22 | C74 | C76 | 111.1° | 109.5° |
| N22 | C74 | H125 | 109.7° | 109.5° |
| C74 | N22 | C70 | 122.2° | 120.0° |
| H124 | N22 | C70 | 118.9° | 120.0° |
| C75 | C74 | C76 | 109.4° | 109.4° |
| C75 | C74 | H125 | 108.8° | 109.5° |
| C74 | C75 | O15 | 120.6° | 120.0° |
| C74 | C75 | O16 | 70.4° | 120.0° |
| C76 | C74 | H125 | 108.8° | 109.5° |
| C74 | C76 | C77 | 114.9° | 109.5° |
| C74 | C76 | H126 | 108.1° | 109.5° |
| C74 | C76 | H127 | 108.1° | 109.5° |
| O15 | C75 | O16 | 109.9° | 120.0° |
| C75 | O16 | H137 | 90.0° | 117.0° |
| C77 | C76 | H126 | 108.1° | 109.4° |
| C77 | C76 | H127 | 108.1° | 109.5° |
| C76 | C77 | C78 | 111.1° | 109.5° |
| C76 | C77 | H128 | 109.1° | 109.4° |
| C76 | C77 | H129 | 109.0° | 109.5° |
| H126 | C76 | H127 | 109.5° | 109.5° |
| C78 | C77 | H128 | 109.0° | 109.5° |
| C78 | C77 | H129 | 109.1° | 109.5° |
| C77 | C78 | N23 | 111.8° | 109.5° |
| C77 | C78 | H130 | 108.9° | 109.5° |
| C77 | C78 | H131 | 108.9° | 109.5° |
| H128 | C77 | H129 | 109.5° | 109.5° |
| N23 | C78 | H130 | 108.9° | 109.5° |
| N23 | C78 | H131 | 108.9° | 109.5° |
| C78 | N23 | C79 | 125.0° | 120.0° |
| C78 | N23 | H132 | 117.5° | 120.0° |
| H130 | C78 | H131 | 109.5° | 109.5° |
| C79 | N23 | H132 | 117.6° | 120.0° |
| N23 | C79 | N24 | 121.3° | 120.0° |
| N23 | C79 | N25 | 119.1° | 120.0° |
| N24 | C79 | N25 | 119.6° | 120.0° |
| C79 | N24 | H133 | 120.0° | 120.0° |
| C79 | N24 | H134 | 120.0° | 120.0° |
| C79 | N25 | H135 | 120.0° | 120.0° |
| C79 | N25 | H136 | 120.0° | 120.0° |
| H133 | N24 | H134 | 120.0° | 120.0° |
| H135 | N25 | H136 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 90.0° | 179.8° |
| O1 | C1 | C2 | H1 | 90.0° | 90.0° |
| O1 | C1 | C2 | H2 | 90.0° | 150.0° |
| O1 | C1 | C2 | H3 | 90.0° | 30.0° |
| O1 | C1 | N1 | C3 | 90.0° | 0.1° |
| O1 | C1 | N1 | H4 | 90.0° | 180.0° |
| C1 | C2 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | H1 | H3 | 90.0° | 120.0° |
| C1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C2 | C1 | N1 | C3 | 90.0° | 179.7° |
| C2 | C1 | N1 | H4 | 90.0° | 0.3° |
| H1 | C2 | H2 | H3 | 90.0° | 120.1° |
| H1 | C2 | C1 | N1 | 90.0° | 89.8° |
| H2 | C2 | C1 | N1 | 90.0° | 30.3° |
| H3 | C2 | C1 | N1 | 90.0° | 150.2° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 122.2° | 120.0° |
| N1 | C3 | C4 | H5 | 120.0° | 120.0° |
| N1 | C3 | C5 | H5 | 119.2° | 120.0° |
| N1 | C3 | C4 | O2 | 9.9° | 20.0° |
| N1 | C3 | C5 | C6 | 71.3° | 65.0° |
| N1 | C3 | C5 | H6 | 49.4° | 55.0° |
| N1 | C3 | C5 | H7 | 168.0° | 175.0° |
| N1 | C3 | C4 | N3 | 169.9° | 160.0° |
| H4 | N1 | C3 | C4 | 37.7° | 120.0° |
| H4 | N1 | C3 | C5 | 159.0° | 120.0° |
| H4 | N1 | C3 | H5 | 82.0° | 0.1° |
| C4 | C3 | C5 | H5 | 117.9° | 120.0° |
| C3 | C4 | O2 | N3 | 179.8° | 180.0° |
| C4 | C3 | C5 | C6 | 165.8° | 175.0° |
| C4 | C3 | C5 | H6 | 73.5° | 65.0° |
| C4 | C3 | C5 | H7 | 45.1° | 55.0° |
| C3 | C4 | N3 | C9 | 174.5° | 180.0° |
| C3 | C4 | N3 | H17 | 5.5° | 0.0° |
| C4 | C3 | N1 | C1 | 142.3° | 60.0° |
| C5 | C3 | C4 | O2 | 112.3° | 100.0° |
| C3 | C5 | C6 | H6 | 120.7° | 120.1° |
| C3 | C5 | C6 | H7 | 120.7° | 120.0° |
| C3 | C5 | H6 | H7 | 117.9° | 120.0° |
| C3 | C5 | C6 | C7 | 168.8° | 180.0° |
| C3 | C5 | C6 | H8 | 48.6° | 59.9° |
| C3 | C5 | C6 | H9 | 70.9° | 60.0° |
| C5 | C3 | N1 | C1 | 21.0° | 59.9° |
| C5 | C3 | C4 | N3 | 67.9° | 80.0° |
| H5 | C3 | C4 | O2 | 129.8° | 140.0° |
| H5 | C3 | C5 | C6 | 47.9° | 55.0° |
| H5 | C3 | C5 | H6 | 168.6° | 175.0° |
| H5 | C3 | C5 | H7 | 72.8° | 65.0° |
| H5 | C3 | N1 | C1 | 98.0° | 180.0° |
| H5 | C3 | C4 | N3 | 50.0° | 40.0° |
| O2 | C4 | N3 | C9 | 5.8° | 0.0° |
| O2 | C4 | N3 | H17 | 174.2° | 180.0° |
| C6 | C5 | H6 | H7 | 117.8° | 119.9° |
| C5 | C6 | C7 | H8 | 120.2° | 120.0° |
| C5 | C6 | C7 | H9 | 120.2° | 120.0° |
| C5 | C6 | H8 | H9 | 119.2° | 119.9° |
| C5 | C6 | C7 | C8 | 172.2° | 180.0° |
| C5 | C6 | C7 | H10 | 51.9° | 60.0° |
| C5 | C6 | C7 | H11 | 67.6° | 60.0° |
| H6 | C5 | C6 | C7 | 70.5° | 60.0° |
| H6 | C5 | C6 | H8 | 169.3° | 180.0° |
| H6 | C5 | C6 | H9 | 49.8° | 60.1° |
| H7 | C5 | C6 | C7 | 48.1° | 59.9° |
| H7 | C5 | C6 | H8 | 72.1° | 60.1° |
| H7 | C5 | C6 | H9 | 168.4° | 180.0° |
| C7 | C6 | H8 | H9 | 119.3° | 120.0° |
| C6 | C7 | C8 | H10 | 120.3° | 119.9° |
| C6 | C7 | C8 | H11 | 120.2° | 120.1° |
| C6 | C7 | H10 | H11 | 119.2° | 120.1° |
| C6 | C7 | C8 | N2 | 175.6° | 180.0° |
| C6 | C7 | C8 | H12 | 63.9° | 60.0° |
| C6 | C7 | C8 | H13 | 55.2° | 60.0° |
| H8 | C6 | C7 | C8 | 67.6° | 60.0° |
| H8 | C6 | C7 | H10 | 172.2° | 180.0° |
| H8 | C6 | C7 | H11 | 52.7° | 60.0° |
| H9 | C6 | C7 | C8 | 52.0° | 60.0° |
| H9 | C6 | C7 | H10 | 68.3° | 59.9° |
| H9 | C6 | C7 | H11 | 172.2° | 180.0° |
| C8 | C7 | H10 | H11 | 119.3° | 120.0° |
| C7 | C8 | N2 | H12 | 120.4° | 120.0° |
| C7 | C8 | N2 | H13 | 120.4° | 120.1° |
| C7 | C8 | H12 | H13 | 118.7° | 120.0° |
| C7 | C8 | N2 | H14 | 180.0° | 180.0° |
| C7 | C8 | N2 | H15 | 60.0° | 60.1° |
| C7 | C8 | N2 | H16 | 60.0° | 59.9° |
| H10 | C7 | C8 | N2 | 55.3° | 60.1° |
| H10 | C7 | C8 | H12 | 175.8° | 180.0° |
| H10 | C7 | C8 | H13 | 65.1° | 60.0° |
| H11 | C7 | C8 | N2 | 64.2° | 59.9° |
| H11 | C7 | C8 | H12 | 56.3° | 60.1° |
| H11 | C7 | C8 | H13 | 175.4° | 180.0° |
| N2 | C8 | H12 | H13 | 118.7° | 120.0° |
| C8 | N2 | H14 | H15 | 120.0° | 119.9° |
| C8 | N2 | H14 | H16 | 120.0° | 120.1° |
| C8 | N2 | H15 | H16 | 120.0° | 120.1° |
| H12 | C8 | N2 | H14 | 59.6° | 60.1° |
| H12 | C8 | N2 | H15 | 179.6° | 180.0° |
| H12 | C8 | N2 | H16 | 60.5° | 60.0° |
| H13 | C8 | N2 | H14 | 59.6° | 59.9° |
| H13 | C8 | N2 | H15 | 60.5° | 60.0° |
| H13 | C8 | N2 | H16 | 179.6° | 180.0° |
| H14 | N2 | H15 | H16 | 120.0° | 120.0° |
| C9 | N3 | H17 | C4 | 180.0° | 180.0° |
| N3 | C9 | C10 | C11 | 120.9° | 120.0° |
| N3 | C9 | C10 | H18 | 119.4° | 120.0° |
| N3 | C9 | C11 | H18 | 119.5° | 119.9° |
| N3 | C9 | C10 | O3 | 66.9° | 0.0° |
| N3 | C9 | C11 | C12 | 177.2° | 65.0° |
| N3 | C9 | C11 | H19 | 55.7° | 55.0° |
| N3 | C9 | C11 | H20 | 61.4° | 175.0° |
| N3 | C9 | C10 | N4 | 111.8° | 180.0° |
| H17 | N3 | C9 | C10 | 115.9° | 25.0° |
| H17 | N3 | C9 | C11 | 6.3° | 95.0° |
| H17 | N3 | C9 | H18 | 125.3° | 145.0° |
| C10 | C9 | C11 | H18 | 119.8° | 120.0° |
| C9 | C10 | O3 | N4 | 178.7° | 179.9° |
| C10 | C9 | C11 | C12 | 62.1° | 175.0° |
| C10 | C9 | C11 | H19 | 176.5° | 65.0° |
| C10 | C9 | C11 | H20 | 59.3° | 54.9° |
| C9 | C10 | N4 | C15 | 166.9° | 180.0° |
| C9 | C10 | N4 | H28 | 13.2° | 0.1° |
| C10 | C9 | N3 | C4 | 64.1° | 155.0° |
| C11 | C9 | C10 | O3 | 53.9° | 120.0° |
| C9 | C11 | C12 | H19 | 121.4° | 119.9° |
| C9 | C11 | C12 | H20 | 121.4° | 120.0° |
| C9 | C11 | H19 | H20 | 115.4° | 120.0° |
| C9 | C11 | C12 | C13 | 46.4° | 175.0° |
| C9 | C11 | C12 | C14 | 169.0° | 65.1° |
| C9 | C11 | C12 | H21 | 73.2° | 55.0° |
| C11 | C9 | N3 | C4 | 173.7° | 85.0° |
| C11 | C9 | C10 | N4 | 127.3° | 59.9° |
| H18 | C9 | C10 | O3 | 173.7° | 120.0° |
| H18 | C9 | C11 | C12 | 57.6° | 55.0° |
| H18 | C9 | C11 | H19 | 63.8° | 174.9° |
| H18 | C9 | C11 | H20 | 179.1° | 65.1° |
| H18 | C9 | N3 | C4 | 54.7° | 35.0° |
| H18 | C9 | C10 | N4 | 7.5° | 60.1° |
| O3 | C10 | N4 | C15 | 11.8° | 0.1° |
| O3 | C10 | N4 | H28 | 168.1° | 180.0° |
| C12 | C11 | H19 | H20 | 115.4° | 120.1° |
| C11 | C12 | C13 | C14 | 122.2° | 119.9° |
| C11 | C12 | C13 | H21 | 119.5° | 120.0° |
| C11 | C12 | C14 | H21 | 117.8° | 120.1° |
| 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° | 60.1° |
| H19 | C11 | C12 | C13 | 75.0° | 55.1° |
| H19 | C11 | C12 | C14 | 47.6° | 175.0° |
| H19 | C11 | C12 | H21 | 165.4° | 64.9° |
| H20 | C11 | C12 | C13 | 167.8° | 65.0° |
| H20 | C11 | C12 | C14 | 69.6° | 55.0° |
| H20 | C11 | C12 | H21 | 48.3° | 175.0° |
| C13 | C12 | C14 | H21 | 118.4° | 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 | 56.2° | 60.1° |
| C13 | C12 | C14 | H26 | 63.8° | 59.9° |
| C13 | C12 | C14 | H27 | 176.2° | 180.0° |
| C14 | C12 | C13 | H22 | 57.8° | 59.9° |
| C14 | C12 | C13 | H23 | 177.8° | 60.0° |
| C14 | C12 | C13 | H24 | 62.2° | 180.0° |
| C12 | C14 | H25 | H26 | 120.0° | 120.0° |
| C12 | C14 | H25 | H27 | 120.0° | 119.9° |
| C12 | C14 | H26 | H27 | 120.0° | 120.0° |
| H21 | C12 | C13 | H22 | 60.5° | 180.0° |
| H21 | C12 | C13 | H23 | 59.5° | 60.0° |
| H21 | C12 | C13 | H24 | 179.5° | 60.0° |
| H21 | C12 | C14 | H25 | 62.2° | 59.9° |
| H21 | C12 | C14 | H26 | 177.8° | 179.9° |
| H21 | C12 | C14 | H27 | 57.9° | 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 | 121.7° | 120.1° |
| N4 | C15 | C16 | H29 | 120.9° | 120.0° |
| N4 | C15 | C17 | H29 | 119.9° | 120.0° |
| N4 | C15 | C16 | O4 | 70.9° | 27.0° |
| N4 | C15 | C17 | C18 | 82.9° | 66.0° |
| N4 | C15 | C17 | H30 | 38.1° | 54.0° |
| N4 | C15 | C17 | H31 | 156.1° | 174.1° |
| N4 | C15 | C16 | N8 | 109.7° | 153.0° |
| H28 | N4 | C15 | C16 | 56.4° | 25.1° |
| H28 | N4 | C15 | C17 | 64.0° | 95.0° |
| H28 | N4 | C15 | H29 | 176.9° | 145.0° |
| C16 | C15 | C17 | H29 | 117.6° | 119.9° |
| C15 | C16 | O4 | N8 | 179.3° | 180.0° |
| C16 | C15 | C17 | C18 | 154.6° | 174.0° |
| C16 | C15 | C17 | H30 | 84.5° | 66.0° |
| C16 | C15 | C17 | H31 | 33.6° | 54.0° |
| C15 | C16 | N8 | C21 | 169.5° | 175.1° |
| C15 | C16 | N8 | C25 | 21.2° | 4.6° |
| C16 | C15 | N4 | C10 | 123.5° | 155.0° |
| C17 | C15 | C16 | O4 | 50.8° | 93.1° |
| C15 | C17 | C18 | H30 | 121.0° | 120.0° |
| C15 | C17 | C18 | H31 | 121.0° | 120.0° |
| C15 | C17 | H30 | H31 | 116.9° | 120.1° |
| C15 | C17 | C18 | C19 | 171.2° | 180.0° |
| C15 | C17 | C18 | H32 | 50.9° | 60.1° |
| C15 | C17 | C18 | H33 | 68.5° | 60.0° |
| C17 | C15 | N4 | C10 | 116.1° | 85.0° |
| C17 | C15 | C16 | N8 | 128.6° | 86.9° |
| H29 | C15 | C16 | O4 | 168.2° | 147.0° |
| H29 | C15 | C17 | C18 | 37.0° | 54.1° |
| H29 | C15 | C17 | H30 | 157.9° | 174.0° |
| H29 | C15 | C17 | H31 | 84.0° | 65.9° |
| H29 | C15 | N4 | C10 | 3.1° | 35.0° |
| H29 | C15 | C16 | N8 | 11.2° | 33.0° |
| O4 | C16 | N8 | C21 | 9.9° | 4.9° |
| O4 | C16 | N8 | C25 | 159.5° | 175.4° |
| C18 | C17 | H30 | H31 | 116.9° | 120.0° |
| C17 | C18 | C19 | H32 | 120.3° | 120.1° |
| C17 | C18 | C19 | H33 | 120.3° | 120.0° |
| C17 | C18 | H32 | H33 | 119.0° | 120.1° |
| C17 | C18 | C19 | N5 | 179.8° | 180.0° |
| C17 | C18 | C19 | H34 | 59.3° | 59.9° |
| C17 | C18 | C19 | H35 | 59.7° | 60.0° |
| H30 | C17 | C18 | C19 | 67.8° | 60.0° |
| H30 | C17 | C18 | H32 | 171.8° | 180.0° |
| H30 | C17 | C18 | H33 | 52.5° | 60.0° |
| H31 | C17 | C18 | C19 | 50.2° | 60.0° |
| H31 | C17 | C18 | H32 | 70.1° | 59.9° |
| H31 | C17 | C18 | H33 | 170.5° | 180.0° |
| C19 | C18 | H32 | H33 | 119.0° | 119.9° |
| C18 | C19 | N5 | H34 | 120.5° | 120.1° |
| C18 | C19 | N5 | H35 | 120.5° | 119.9° |
| C18 | C19 | H34 | H35 | 118.5° | 119.9° |
| C18 | C19 | N5 | C20 | 88.9° | 180.0° |
| C18 | C19 | N5 | H36 | 91.0° | 0.1° |
| H32 | C18 | C19 | N5 | 59.9° | 59.9° |
| H32 | C18 | C19 | H34 | 179.6° | 180.0° |
| H32 | C18 | C19 | H35 | 60.6° | 60.1° |
| H33 | C18 | C19 | N5 | 59.5° | 60.0° |
| H33 | C18 | C19 | H34 | 61.0° | 60.1° |
| H33 | C18 | C19 | H35 | 179.9° | 180.0° |
| N5 | C19 | H34 | H35 | 118.5° | 120.0° |
| C19 | N5 | C20 | H36 | 180.0° | 179.9° |
| C19 | N5 | C20 | N6 | 0.1° | 0.1° |
| C19 | N5 | C20 | N7 | 179.9° | 180.0° |
| H34 | C19 | N5 | C20 | 150.6° | 59.9° |
| H34 | C19 | N5 | H36 | 29.5° | 119.9° |
| H35 | C19 | N5 | C20 | 31.5° | 60.1° |
| H35 | C19 | N5 | H36 | 148.5° | 120.1° |
| N5 | C20 | N6 | N7 | 180.0° | 179.9° |
| N5 | C20 | N6 | H37 | 179.9° | 0.1° |
| N5 | C20 | N6 | H38 | 0.0° | 180.0° |
| N5 | C20 | N7 | H39 | 180.0° | 180.0° |
| N5 | C20 | N7 | H40 | 0.1° | 0.1° |
| H36 | N5 | C20 | N6 | 179.9° | 180.0° |
| H36 | N5 | C20 | N7 | 0.1° | 0.1° |
| C20 | N6 | H37 | H38 | 180.0° | 179.8° |
| N6 | C20 | N7 | H39 | 0.0° | 0.1° |
| N6 | C20 | N7 | H40 | 180.0° | 179.9° |
| N7 | C20 | N6 | H37 | 0.0° | 180.0° |
| N7 | C20 | N6 | H38 | 180.0° | 0.2° |
| C20 | N7 | H39 | H40 | 180.0° | 180.0° |
| C21 | N8 | C25 | C16 | 170.0° | 179.8° |
| N8 | C21 | C22 | C23 | 114.7° | 117.9° |
| N8 | C21 | C22 | H41 | 123.7° | 121.0° |
| N8 | C21 | C23 | H41 | 118.5° | 119.5° |
| N8 | C21 | C22 | O5 | 45.5° | 0.1° |
| N8 | C21 | C23 | C24 | 20.4° | 22.2° |
| N8 | C21 | C23 | H42 | 139.7° | 140.6° |
| N8 | C21 | C23 | H43 | 98.9° | 96.2° |
| C21 | N8 | C25 | C24 | 20.6° | 24.4° |
| C21 | N8 | C25 | H46 | 98.4° | 94.5° |
| C21 | N8 | C25 | H47 | 139.5° | 143.2° |
| N8 | C21 | C22 | N9 | 133.9° | 180.0° |
| C25 | N8 | C21 | C22 | 119.2° | 120.7° |
| C25 | N8 | C21 | C23 | 0.4° | 1.3° |
| C25 | N8 | C21 | H41 | 117.5° | 118.3° |
| N8 | C25 | C24 | C23 | 32.9° | 37.3° |
| N8 | C25 | C24 | H46 | 118.9° | 118.8° |
| N8 | C25 | C24 | H47 | 118.9° | 118.8° |
| N8 | C25 | C24 | H44 | 86.3° | 80.9° |
| N8 | C25 | C24 | H45 | 152.2° | 155.3° |
| N8 | C25 | H46 | H47 | 123.0° | 122.3° |
| C22 | C21 | C23 | H41 | 121.6° | 121.0° |
| C21 | C22 | O5 | N9 | 179.3° | 179.9° |
| C22 | C21 | C23 | C24 | 99.4° | 97.3° |
| C22 | C21 | C23 | H42 | 19.9° | 21.1° |
| C22 | C21 | C23 | H43 | 141.2° | 144.4° |
| C21 | C22 | N9 | C26 | 179.9° | 180.0° |
| C21 | C22 | N9 | H48 | 0.1° | 0.0° |
| C22 | C21 | N8 | C16 | 69.8° | 59.5° |
| C23 | C21 | C22 | O5 | 69.3° | 117.8° |
| C21 | C23 | C24 | H42 | 119.3° | 118.3° |
| C21 | C23 | C24 | H43 | 119.3° | 118.3° |
| C21 | C23 | H42 | H43 | 122.0° | 123.2° |
| C21 | C23 | C24 | C25 | 33.5° | 35.7° |
| C21 | C23 | C24 | H44 | 85.8° | 82.6° |
| C21 | C23 | C24 | H45 | 152.8° | 153.6° |
| C23 | C21 | N8 | C16 | 171.4° | 179.0° |
| C23 | C21 | C22 | N9 | 111.4° | 62.1° |
| H41 | C21 | C22 | O5 | 169.2° | 121.1° |
| H41 | C21 | C23 | C24 | 138.9° | 141.7° |
| H41 | C21 | C23 | H42 | 101.8° | 99.9° |
| H41 | C21 | C23 | H43 | 19.6° | 23.4° |
| H41 | C21 | N8 | C16 | 53.6° | 61.4° |
| H41 | C21 | C22 | N9 | 10.1° | 59.0° |
| O5 | C22 | N9 | C26 | 0.8° | 0.0° |
| O5 | C22 | N9 | H48 | 179.2° | 180.0° |
| C24 | C23 | H42 | H43 | 121.9° | 123.3° |
| C23 | C24 | C25 | H44 | 119.3° | 118.1° |
| C23 | C24 | C25 | H45 | 119.3° | 118.0° |
| C23 | C24 | H44 | H45 | 122.1° | 123.9° |
| C23 | C24 | C25 | H46 | 86.0° | 81.5° |
| C23 | C24 | C25 | H47 | 151.9° | 156.1° |
| H42 | C23 | C24 | C25 | 152.8° | 154.0° |
| H42 | C23 | C24 | H44 | 33.5° | 35.8° |
| H42 | C23 | C24 | H45 | 87.9° | 88.1° |
| H43 | C23 | C24 | C25 | 85.9° | 82.7° |
| H43 | C23 | C24 | H44 | 154.9° | 159.1° |
| H43 | C23 | C24 | H45 | 33.4° | 35.2° |
| C25 | C24 | H44 | H45 | 122.1° | 123.8° |
| C24 | C25 | H46 | H47 | 123.0° | 122.4° |
| C24 | C25 | N8 | C16 | 169.4° | 155.9° |
| H44 | C24 | C25 | H46 | 154.7° | 160.3° |
| H44 | C24 | C25 | H47 | 32.6° | 38.0° |
| H45 | C24 | C25 | H46 | 33.2° | 36.5° |
| H45 | C24 | C25 | H47 | 88.9° | 85.9° |
| H46 | C25 | N8 | C16 | 71.6° | 85.3° |
| H47 | C25 | N8 | C16 | 50.5° | 37.0° |
| C26 | N9 | H48 | C22 | 180.0° | 180.0° |
| N9 | C26 | C27 | C28 | 120.2° | 120.0° |
| N9 | C26 | C27 | H49 | 120.8° | 120.0° |
| N9 | C26 | C28 | H49 | 123.2° | 120.1° |
| N9 | C26 | C27 | O6 | 46.0° | 0.0° |
| N9 | C26 | C28 | C29 | 178.1° | 60.0° |
| N9 | C26 | C28 | C30 | 54.6° | 60.0° |
| N9 | C26 | C28 | H50 | 63.7° | 180.0° |
| N9 | C26 | C27 | N10 | 134.4° | 180.0° |
| H48 | N9 | C26 | C27 | 78.9° | 25.0° |
| H48 | N9 | C26 | C28 | 38.3° | 95.0° |
| H48 | N9 | C26 | H49 | 160.8° | 145.0° |
| C27 | C26 | C28 | H49 | 119.3° | 119.9° |
| C26 | C27 | O6 | N10 | 179.5° | 179.9° |
| C27 | C26 | C28 | C29 | 64.4° | 180.0° |
| C27 | C26 | C28 | C30 | 172.2° | 60.0° |
| C27 | C26 | C28 | H50 | 53.8° | 60.0° |
| C26 | C27 | N10 | C31 | 176.0° | 175.1° |
| C26 | C27 | N10 | H57 | 4.0° | 5.0° |
| C27 | C26 | N9 | C22 | 101.1° | 155.0° |
| C28 | C26 | C27 | O6 | 74.2° | 120.0° |
| C26 | C28 | C29 | C30 | 123.4° | 120.0° |
| C26 | C28 | C29 | H50 | 118.0° | 120.0° |
| C26 | C28 | C30 | H50 | 118.2° | 120.0° |
| C26 | C28 | C29 | H51 | 180.0° | 180.0° |
| C26 | C28 | C29 | H52 | 60.0° | 60.0° |
| C26 | C28 | C29 | H53 | 60.0° | 60.0° |
| C26 | C28 | C30 | H54 | 180.0° | 60.0° |
| C26 | C28 | C30 | H55 | 60.0° | 180.0° |
| C26 | C28 | C30 | H56 | 60.0° | 60.0° |
| C28 | C26 | N9 | C22 | 141.7° | 85.0° |
| C28 | C26 | C27 | N10 | 105.4° | 60.0° |
| H49 | C26 | C27 | O6 | 166.8° | 120.1° |
| H49 | C26 | C28 | C29 | 54.9° | 60.1° |
| H49 | C26 | C28 | C30 | 68.6° | 179.9° |
| H49 | C26 | C28 | H50 | 173.0° | 59.9° |
| H49 | C26 | N9 | C22 | 19.2° | 35.0° |
| H49 | C26 | C27 | N10 | 13.6° | 60.0° |
| O6 | C27 | N10 | C31 | 3.6° | 4.9° |
| O6 | C27 | N10 | H57 | 176.4° | 175.0° |
| C29 | C28 | C30 | H50 | 118.7° | 120.1° |
| C28 | C29 | H51 | H52 | 120.0° | 120.0° |
| C28 | C29 | H51 | H53 | 120.0° | 120.0° |
| C28 | C29 | H52 | H53 | 120.0° | 120.1° |
| C29 | C28 | C30 | H54 | 56.9° | 180.0° |
| C29 | C28 | C30 | H55 | 63.1° | 60.0° |
| C29 | C28 | C30 | H56 | 176.9° | 59.9° |
| C30 | C28 | C29 | H51 | 56.6° | 60.0° |
| C30 | C28 | C29 | H52 | 176.6° | 180.0° |
| C30 | C28 | C29 | H53 | 63.4° | 59.9° |
| 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 | 62.0° | 60.0° |
| H50 | C28 | C29 | H52 | 58.0° | 59.9° |
| H50 | C28 | C29 | H53 | 178.0° | 180.0° |
| H50 | C28 | C30 | H54 | 61.8° | 60.0° |
| H50 | C28 | C30 | H55 | 178.2° | 60.1° |
| H50 | C28 | C30 | H56 | 58.2° | 180.0° |
| H51 | C29 | H52 | H53 | 120.0° | 119.9° |
| H54 | C30 | H55 | H56 | 120.0° | 120.0° |
| O7 | C36 | C31 | N12 | 179.9° | 179.9° |
| O7 | C36 | C31 | N10 | 48.0° | 0.1° |
| O7 | C36 | C31 | C32 | 74.9° | 120.0° |
| O7 | C36 | C31 | H58 | 167.3° | 120.0° |
| O7 | C36 | N12 | C37 | 3.8° | 0.1° |
| O7 | C36 | N12 | H67 | 176.2° | 180.0° |
| C36 | C31 | N10 | C32 | 123.4° | 120.0° |
| C36 | C31 | N10 | H58 | 118.9° | 120.0° |
| C36 | C31 | C32 | H58 | 118.0° | 120.0° |
| C36 | C31 | C32 | N11 | 45.3° | 172.8° |
| C36 | C31 | N10 | H57 | 51.2° | 96.2° |
| C36 | C31 | C32 | H59 | 165.4° | 52.8° |
| C36 | C31 | C32 | H60 | 74.7° | 67.1° |
| C31 | C36 | N12 | C37 | 176.1° | 180.0° |
| C31 | C36 | N12 | H67 | 3.9° | 0.1° |
| C36 | C31 | N10 | C27 | 128.8° | 83.9° |
| N10 | C31 | C32 | H58 | 118.2° | 120.0° |
| N10 | C31 | C32 | N11 | 169.2° | 52.9° |
| C31 | N10 | H57 | C27 | 180.0° | 179.9° |
| N10 | C31 | C32 | H59 | 70.8° | 67.1° |
| N10 | C31 | C32 | H60 | 49.2° | 172.9° |
| N10 | C31 | C36 | N12 | 131.9° | 180.0° |
| C31 | C32 | N11 | C33 | 101.8° | 175.2° |
| C31 | C32 | N11 | H59 | 120.0° | 120.0° |
| C31 | C32 | N11 | H60 | 120.0° | 120.0° |
| C32 | C31 | N10 | H57 | 72.1° | 23.8° |
| C31 | C32 | H59 | H60 | 119.8° | 120.0° |
| C31 | C32 | N11 | H61 | 78.3° | 4.8° |
| C32 | C31 | N10 | C27 | 107.9° | 156.2° |
| C32 | C31 | C36 | N12 | 105.2° | 60.1° |
| C33 | C34 | C35 | H62 | 119.4° | 120.0° |
| C33 | C34 | C35 | H63 | 119.4° | 120.0° |
| C34 | C33 | N11 | O8 | 178.2° | 180.0° |
| C34 | C33 | N11 | C32 | 179.1° | 180.0° |
| C34 | C33 | N11 | H61 | 0.9° | 0.1° |
| C33 | C34 | H62 | H63 | 121.8° | 120.1° |
| C33 | C34 | C35 | H64 | 180.0° | 180.0° |
| C33 | C34 | C35 | H65 | 60.0° | 60.0° |
| C33 | C34 | C35 | H66 | 60.0° | 60.0° |
| C35 | C34 | C33 | N11 | 92.8° | 180.0° |
| C35 | C34 | C33 | O8 | 85.5° | 0.0° |
| C35 | C34 | H62 | H63 | 121.8° | 119.9° |
| C34 | C35 | H64 | H65 | 120.0° | 120.0° |
| C34 | C35 | H64 | H66 | 120.0° | 120.0° |
| C34 | C35 | H65 | H66 | 120.0° | 120.0° |
| C33 | N11 | C32 | H61 | 180.0° | 179.9° |
| C33 | N11 | C32 | H59 | 18.3° | 64.9° |
| C33 | N11 | C32 | H60 | 138.2° | 55.1° |
| N11 | C33 | C34 | H62 | 26.5° | 60.0° |
| N11 | C33 | C34 | H63 | 147.8° | 60.0° |
| C32 | N11 | C33 | O8 | 0.9° | 0.0° |
| N11 | C32 | C31 | H58 | 72.6° | 67.1° |
| N11 | C32 | H59 | H60 | 119.9° | 120.0° |
| O8 | C33 | N11 | H61 | 179.1° | 180.0° |
| O8 | C33 | C34 | H62 | 155.2° | 120.0° |
| O8 | C33 | C34 | H63 | 33.9° | 120.0° |
| H57 | N10 | C31 | H58 | 170.1° | 143.8° |
| H58 | C31 | C32 | H59 | 47.4° | 172.9° |
| H58 | C31 | C32 | H60 | 167.3° | 52.9° |
| H58 | C31 | N10 | C27 | 9.9° | 36.1° |
| H58 | C31 | C36 | N12 | 12.7° | 60.0° |
| H59 | C32 | N11 | H61 | 161.7° | 115.2° |
| H60 | C32 | N11 | H61 | 41.8° | 124.8° |
| H62 | C34 | C35 | H64 | 60.6° | 60.0° |
| H62 | C34 | C35 | H65 | 179.4° | 180.0° |
| H62 | C34 | C35 | H66 | 59.4° | 60.0° |
| H63 | C34 | C35 | H64 | 60.6° | 60.0° |
| H63 | C34 | C35 | H65 | 59.4° | 60.0° |
| H63 | C34 | C35 | H66 | 179.4° | 179.9° |
| H64 | C35 | H65 | H66 | 120.0° | 120.0° |
| C37 | N12 | H67 | C36 | 180.0° | 179.9° |
| N12 | C37 | C38 | C39 | 117.7° | 120.0° |
| N12 | C37 | C38 | H68 | 120.4° | 120.0° |
| N12 | C37 | C39 | H68 | 122.4° | 120.0° |
| N12 | C37 | C38 | O9 | 49.4° | 0.0° |
| N12 | C37 | C39 | C40 | 128.3° | 65.0° |
| N12 | C37 | C39 | H69 | 7.4° | 54.9° |
| N12 | C37 | C39 | H70 | 110.8° | 175.0° |
| N12 | C37 | C38 | N13 | 129.3° | 180.0° |
| H67 | N12 | C37 | C38 | 90.1° | 25.0° |
| H67 | N12 | C37 | C39 | 28.4° | 95.0° |
| H67 | N12 | C37 | H68 | 150.1° | 145.0° |
| C38 | C37 | C39 | H68 | 122.1° | 120.0° |
| C37 | C38 | O9 | N13 | 178.7° | 180.0° |
| C38 | C37 | C39 | C40 | 116.2° | 175.0° |
| C38 | C37 | C39 | H69 | 122.9° | 65.0° |
| C38 | C37 | C39 | H70 | 4.7° | 55.0° |
| C37 | C38 | N13 | C42 | 179.5° | 180.0° |
| C37 | C38 | N13 | H76 | 0.5° | 0.0° |
| C38 | C37 | N12 | C36 | 89.9° | 155.0° |
| C39 | C37 | C38 | O9 | 68.3° | 120.0° |
| C37 | C39 | C40 | H69 | 120.9° | 120.0° |
| C37 | C39 | C40 | H70 | 120.9° | 120.0° |
| C37 | C39 | H69 | H70 | 117.3° | 120.1° |
| C37 | C39 | C40 | S1 | 161.0° | 180.0° |
| C37 | C39 | C40 | H71 | 78.5° | 60.0° |
| C37 | C39 | C40 | H72 | 40.5° | 60.0° |
| C39 | C37 | N12 | C36 | 151.6° | 85.1° |
| C39 | C37 | C38 | N13 | 112.9° | 60.0° |
| H68 | C37 | C38 | O9 | 169.8° | 120.0° |
| H68 | C37 | C39 | C40 | 5.9° | 55.0° |
| H68 | C37 | C39 | H69 | 115.0° | 174.9° |
| H68 | C37 | C39 | H70 | 126.8° | 65.0° |
| H68 | C37 | N12 | C36 | 29.9° | 34.9° |
| H68 | C37 | C38 | N13 | 9.0° | 60.0° |
| O9 | C38 | N13 | C42 | 1.8° | 0.0° |
| O9 | C38 | N13 | H76 | 178.2° | 180.0° |
| C40 | C39 | H69 | H70 | 117.2° | 119.9° |
| C39 | C40 | S1 | H71 | 120.5° | 120.0° |
| C39 | C40 | S1 | H72 | 120.5° | 120.0° |
| C39 | C40 | H71 | H72 | 118.4° | 120.0° |
| C39 | C40 | S1 | C41 | 78.9° | 180.0° |
| H69 | C39 | C40 | S1 | 40.1° | 60.0° |
| H69 | C39 | C40 | H71 | 160.6° | 180.0° |
| H69 | C39 | C40 | H72 | 80.4° | 60.0° |
| H70 | C39 | C40 | S1 | 78.1° | 60.0° |
| H70 | C39 | C40 | H71 | 42.4° | 60.0° |
| H70 | C39 | C40 | H72 | 161.4° | 180.0° |
| S1 | C40 | H71 | H72 | 118.5° | 120.0° |
| C40 | S1 | C41 | H73 | 180.0° | 60.0° |
| C40 | S1 | C41 | H74 | 60.0° | 60.0° |
| C40 | S1 | C41 | H75 | 60.0° | 180.0° |
| H71 | C40 | S1 | C41 | 160.6° | 60.0° |
| H72 | C40 | S1 | C41 | 41.6° | 60.0° |
| S1 | C41 | H73 | H74 | 120.0° | 120.0° |
| S1 | C41 | H73 | H75 | 120.0° | 120.0° |
| S1 | C41 | H74 | H75 | 120.0° | 120.0° |
| H73 | C41 | H74 | H75 | 120.0° | 120.0° |
| C42 | N13 | H76 | C38 | 180.0° | 180.0° |
| N13 | C42 | C43 | C44 | 123.7° | 120.0° |
| N13 | C42 | C43 | H77 | 119.2° | 120.0° |
| N13 | C42 | C44 | H77 | 119.7° | 120.0° |
| N13 | C42 | C43 | O10 | 54.7° | 10.3° |
| N13 | C42 | C44 | C45 | 178.7° | 178.0° |
| N13 | C42 | C44 | C46 | 56.7° | 58.0° |
| N13 | C42 | C44 | H78 | 62.2° | 62.1° |
| N13 | C42 | C43 | N14 | 125.6° | 169.7° |
| H76 | N13 | C42 | C43 | 61.8° | 25.0° |
| H76 | N13 | C42 | C44 | 60.3° | 95.0° |
| H76 | N13 | C42 | H77 | 179.4° | 145.0° |
| C43 | C42 | C44 | H77 | 117.2° | 120.0° |
| C42 | C43 | O10 | N14 | 179.7° | 180.0° |
| C43 | C42 | C44 | C45 | 58.1° | 62.1° |
| C43 | C42 | C44 | C46 | 179.9° | 178.0° |
| C43 | C42 | C44 | H78 | 61.0° | 57.9° |
| C42 | C43 | N14 | C47 | 174.5° | 176.5° |
| C42 | C43 | N14 | H85 | 5.5° | 3.6° |
| C43 | C42 | N13 | C38 | 118.2° | 155.0° |
| C44 | C42 | C43 | O10 | 69.1° | 109.6° |
| C42 | C44 | C45 | C46 | 122.0° | 120.0° |
| C42 | C44 | C45 | H78 | 119.0° | 120.0° |
| C42 | C44 | C46 | H78 | 118.8° | 120.0° |
| C42 | C44 | C45 | H79 | 180.0° | 60.3° |
| C42 | C44 | C45 | H80 | 60.0° | 179.6° |
| C42 | C44 | C45 | H81 | 60.0° | 59.7° |
| C42 | C44 | C46 | H82 | 180.0° | 60.0° |
| C42 | C44 | C46 | H83 | 60.0° | 180.0° |
| C42 | C44 | C46 | H84 | 60.0° | 59.9° |
| C44 | C42 | N13 | C38 | 119.7° | 85.0° |
| C44 | C42 | C43 | N14 | 110.7° | 70.4° |
| H77 | C42 | C43 | O10 | 173.9° | 130.3° |
| H77 | C42 | C44 | C45 | 59.1° | 58.0° |
| H77 | C42 | C44 | C46 | 62.9° | 62.0° |
| H77 | C42 | C44 | H78 | 178.2° | 178.0° |
| H77 | C42 | N13 | C38 | 0.6° | 35.0° |
| H77 | C42 | C43 | N14 | 6.4° | 49.7° |
| O10 | C43 | N14 | C47 | 5.7° | 3.5° |
| O10 | C43 | N14 | H85 | 174.3° | 176.4° |
| C45 | C44 | C46 | H78 | 119.0° | 120.0° |
| C44 | C45 | H79 | H80 | 120.0° | 120.0° |
| C44 | C45 | H79 | H81 | 120.0° | 120.0° |
| C44 | C45 | H80 | H81 | 120.0° | 119.9° |
| C45 | C44 | C46 | H82 | 57.7° | 180.0° |
| C45 | C44 | C46 | H83 | 62.3° | 60.1° |
| C45 | C44 | C46 | H84 | 177.8° | 60.0° |
| C46 | C44 | C45 | H79 | 58.0° | 59.7° |
| C46 | C44 | C45 | H80 | 178.0° | 60.4° |
| C46 | C44 | C45 | H81 | 62.0° | 179.7° |
| C44 | C46 | H82 | H83 | 120.0° | 120.0° |
| C44 | C46 | H82 | H84 | 120.0° | 120.0° |
| C44 | C46 | H83 | H84 | 120.0° | 120.0° |
| H78 | C44 | C45 | H79 | 61.0° | 179.7° |
| H78 | C44 | C45 | H80 | 59.0° | 59.7° |
| H78 | C44 | C45 | H81 | 179.0° | 60.3° |
| H78 | C44 | C46 | H82 | 61.2° | 60.0° |
| H78 | C44 | C46 | H83 | 178.8° | 59.9° |
| H78 | C44 | C46 | H84 | 58.8° | 180.0° |
| H79 | C45 | H80 | H81 | 119.9° | 120.1° |
| H82 | C46 | H83 | H84 | 120.0° | 120.0° |
| C47 | N14 | H85 | C43 | 180.0° | 180.0° |
| N14 | C47 | C48 | C49 | 120.3° | 120.0° |
| N14 | C47 | C48 | H86 | 120.0° | 120.0° |
| N14 | C47 | C49 | H86 | 121.2° | 120.0° |
| N14 | C47 | C48 | O11 | 40.6° | 14.9° |
| N14 | C47 | C49 | C50 | 55.9° | 67.9° |
| N14 | C47 | C49 | H87 | 64.9° | 52.1° |
| N14 | C47 | C49 | H88 | 176.7° | 172.1° |
| N14 | C47 | C48 | N18 | 139.2° | 165.1° |
| H85 | N14 | C47 | C48 | 91.8° | 31.8° |
| H85 | N14 | C47 | C49 | 28.3° | 88.2° |
| H85 | N14 | C47 | H86 | 148.8° | 151.8° |
| C48 | C47 | C49 | H86 | 119.9° | 120.1° |
| C47 | C48 | O11 | N18 | 179.7° | 179.9° |
| C48 | C47 | C49 | C50 | 174.9° | 172.1° |
| C48 | C47 | C49 | H87 | 54.1° | 67.9° |
| C48 | C47 | C49 | H88 | 64.4° | 52.1° |
| C47 | C48 | N18 | C53 | 177.8° | 175.8° |
| C47 | C48 | N18 | C57 | 0.6° | 4.5° |
| C48 | C47 | N14 | C43 | 88.2° | 148.2° |
| C49 | C47 | C48 | O11 | 79.7° | 105.1° |
| C47 | C49 | C50 | H87 | 120.7° | 120.0° |
| C47 | C49 | C50 | H88 | 120.7° | 120.0° |
| C47 | C49 | H87 | H88 | 117.6° | 120.0° |
| C47 | C49 | C50 | C51 | 66.1° | 180.0° |
| C47 | C49 | C50 | H89 | 54.4° | 60.0° |
| C47 | C49 | C50 | H90 | 173.4° | 60.0° |
| C49 | C47 | N14 | C43 | 151.7° | 91.9° |
| C49 | C47 | C48 | N18 | 100.5° | 75.0° |
| H86 | C47 | C48 | O11 | 160.6° | 134.9° |
| H86 | C47 | C49 | C50 | 65.3° | 52.0° |
| H86 | C47 | C49 | H87 | 174.0° | 172.1° |
| H86 | C47 | C49 | H88 | 55.5° | 68.0° |
| H86 | C47 | N14 | C43 | 31.2° | 28.1° |
| H86 | C47 | C48 | N18 | 19.2° | 45.0° |
| O11 | C48 | N18 | C53 | 1.9° | 4.3° |
| O11 | C48 | N18 | C57 | 179.7° | 175.4° |
| C50 | C49 | H87 | H88 | 117.7° | 120.0° |
| C49 | C50 | C51 | H89 | 120.5° | 120.0° |
| C49 | C50 | C51 | H90 | 120.5° | 120.0° |
| C49 | C50 | H89 | H90 | 118.5° | 120.0° |
| C49 | C50 | C51 | N15 | 59.4° | 180.0° |
| C49 | C50 | C51 | H91 | 60.9° | 60.0° |
| C49 | C50 | C51 | H92 | 179.7° | 60.0° |
| H87 | C49 | C50 | C51 | 173.2° | 60.0° |
| H87 | C49 | C50 | H89 | 66.3° | 180.0° |
| H87 | C49 | C50 | H90 | 52.7° | 60.0° |
| H88 | C49 | C50 | C51 | 54.7° | 60.0° |
| H88 | C49 | C50 | H89 | 175.2° | 60.0° |
| H88 | C49 | C50 | H90 | 65.8° | 180.0° |
| C51 | C50 | H89 | H90 | 118.4° | 120.0° |
| C50 | C51 | N15 | H91 | 120.3° | 120.0° |
| C50 | C51 | N15 | H92 | 120.3° | 120.0° |
| C50 | C51 | H91 | H92 | 118.9° | 120.0° |
| C50 | C51 | N15 | C52 | 174.8° | 180.0° |
| C50 | C51 | N15 | H93 | 5.2° | 0.0° |
| H89 | C50 | C51 | N15 | 179.9° | 60.0° |
| H89 | C50 | C51 | H91 | 59.6° | 180.0° |
| H89 | C50 | C51 | H92 | 59.7° | 60.0° |
| H90 | C50 | C51 | N15 | 61.1° | 60.0° |
| H90 | C50 | C51 | H91 | 178.6° | 60.0° |
| H90 | C50 | C51 | H92 | 59.2° | 180.0° |
| N15 | C51 | H91 | H92 | 118.9° | 119.9° |
| C51 | N15 | C52 | H93 | 180.0° | 180.0° |
| C51 | N15 | C52 | N16 | 0.4° | 0.0° |
| C51 | N15 | C52 | N17 | 179.7° | 180.0° |
| H91 | C51 | N15 | C52 | 54.4° | 60.0° |
| H91 | C51 | N15 | H93 | 125.5° | 120.1° |
| H92 | C51 | N15 | C52 | 64.9° | 59.9° |
| H92 | C51 | N15 | H93 | 115.1° | 120.0° |
| N15 | C52 | N16 | N17 | 180.0° | 180.0° |
| N15 | C52 | N16 | H94 | 180.0° | 0.0° |
| N15 | C52 | N16 | H95 | 0.1° | 180.0° |
| N15 | C52 | N17 | H96 | 180.0° | 0.0° |
| N15 | C52 | N17 | H97 | 0.1° | 180.0° |
| H93 | N15 | C52 | N16 | 179.7° | 180.0° |
| H93 | N15 | C52 | N17 | 0.3° | 0.0° |
| C52 | N16 | H94 | H95 | 180.0° | 179.9° |
| N16 | C52 | N17 | H96 | 0.0° | 180.0° |
| N16 | C52 | N17 | H97 | 180.0° | 0.0° |
| N17 | C52 | N16 | H94 | 0.0° | 180.0° |
| N17 | C52 | N16 | H95 | 180.0° | 0.0° |
| C52 | N17 | H96 | H97 | 180.0° | 180.0° |
| C53 | N18 | C57 | C48 | 178.5° | 179.7° |
| N18 | C53 | C54 | C55 | 114.4° | 117.8° |
| N18 | C53 | C54 | H98 | 125.1° | 121.0° |
| N18 | C53 | C55 | H98 | 118.2° | 119.5° |
| N18 | C53 | C54 | O12 | 25.3° | 3.9° |
| N18 | C53 | C55 | C56 | 30.9° | 22.2° |
| N18 | C53 | C55 | H99 | 149.9° | 140.6° |
| N18 | C53 | C55 | H100 | 88.2° | 96.2° |
| C53 | N18 | C57 | C56 | 9.2° | 24.5° |
| C53 | N18 | C57 | H103 | 109.7° | 94.5° |
| C53 | N18 | C57 | H104 | 128.2° | 143.2° |
| N18 | C53 | C54 | N19 | 155.1° | 176.1° |
| C57 | N18 | C53 | C54 | 104.7° | 120.7° |
| C57 | N18 | C53 | C55 | 13.2° | 1.3° |
| C57 | N18 | C53 | H98 | 130.7° | 118.3° |
| N18 | C57 | C56 | C55 | 29.0° | 37.3° |
| N18 | C57 | C56 | H103 | 119.0° | 118.9° |
| N18 | C57 | C56 | H104 | 119.0° | 118.7° |
| N18 | C57 | C56 | H101 | 90.4° | 80.8° |
| N18 | C57 | C56 | H102 | 148.3° | 155.3° |
| N18 | C57 | H103 | H104 | 122.9° | 122.2° |
| C54 | C53 | C55 | H98 | 120.5° | 121.1° |
| C53 | C54 | O12 | N19 | 179.5° | 180.0° |
| C54 | C53 | C55 | C56 | 90.5° | 97.2° |
| C54 | C53 | C55 | H99 | 28.6° | 21.2° |
| C54 | C53 | C55 | H100 | 150.4° | 144.4° |
| C53 | C54 | N19 | C58 | 171.2° | 175.0° |
| C53 | C54 | N19 | H105 | 8.8° | 5.0° |
| C54 | C53 | N18 | C48 | 76.6° | 59.6° |
| C55 | C53 | C54 | O12 | 89.1° | 121.7° |
| C53 | C55 | C56 | H99 | 119.1° | 118.4° |
| C53 | C55 | C56 | H100 | 119.1° | 118.3° |
| C53 | C55 | H99 | H100 | 122.7° | 123.1° |
| C53 | C55 | C56 | C57 | 37.4° | 35.7° |
| C53 | C55 | C56 | H101 | 81.9° | 82.6° |
| C53 | C55 | C56 | H102 | 156.8° | 153.5° |
| C55 | C53 | N18 | C48 | 165.4° | 179.0° |
| C55 | C53 | C54 | N19 | 90.5° | 58.3° |
| H98 | C53 | C54 | O12 | 150.5° | 117.1° |
| H98 | C53 | C55 | C56 | 149.0° | 141.7° |
| H98 | C53 | C55 | H99 | 91.9° | 99.9° |
| H98 | C53 | C55 | H100 | 29.9° | 23.3° |
| H98 | C53 | N18 | C48 | 48.0° | 61.4° |
| H98 | C53 | C54 | N19 | 30.0° | 62.9° |
| O12 | C54 | N19 | C58 | 8.3° | 5.0° |
| O12 | C54 | N19 | H105 | 171.7° | 175.0° |
| C56 | C55 | H99 | H100 | 122.7° | 123.3° |
| C55 | C56 | C57 | H101 | 119.3° | 118.1° |
| C55 | C56 | C57 | H102 | 119.3° | 118.0° |
| C55 | C56 | H101 | H102 | 122.0° | 123.9° |
| C55 | C56 | C57 | H103 | 90.1° | 81.6° |
| C55 | C56 | C57 | H104 | 148.0° | 156.0° |
| H99 | C55 | C56 | C57 | 156.5° | 154.0° |
| H99 | C55 | C56 | H101 | 37.2° | 35.8° |
| H99 | C55 | C56 | H102 | 84.2° | 88.1° |
| H100 | C55 | C56 | C57 | 81.6° | 82.6° |
| H100 | C55 | C56 | H101 | 159.1° | 159.1° |
| H100 | C55 | C56 | H102 | 37.7° | 35.2° |
| C57 | C56 | H101 | H102 | 122.1° | 123.9° |
| C56 | C57 | H103 | H104 | 122.9° | 122.3° |
| C56 | C57 | N18 | C48 | 172.2° | 155.8° |
| H101 | C56 | C57 | H103 | 150.6° | 160.3° |
| H101 | C56 | C57 | H104 | 28.7° | 38.0° |
| H102 | C56 | C57 | H103 | 29.3° | 36.4° |
| H102 | C56 | C57 | H104 | 92.7° | 86.0° |
| H103 | C57 | N18 | C48 | 68.8° | 85.2° |
| H104 | C57 | N18 | C48 | 53.2° | 37.1° |
| C58 | N19 | H105 | C54 | 180.0° | 180.0° |
| N19 | C58 | C59 | C60 | 120.0° | 120.0° |
| N19 | C58 | C59 | H106 | 120.3° | 120.0° |
| N19 | C58 | C60 | H106 | 121.7° | 120.0° |
| N19 | C58 | C59 | O13 | 52.4° | 0.0° |
| N19 | C58 | C60 | C61 | 66.9° | 68.0° |
| N19 | C58 | C60 | H107 | 53.7° | 51.9° |
| N19 | C58 | C60 | H108 | 172.4° | 172.0° |
| N19 | C58 | C59 | N21 | 127.7° | 180.0° |
| H105 | N19 | C58 | C59 | 57.1° | 40.1° |
| H105 | N19 | C58 | C60 | 62.0° | 79.9° |
| H105 | N19 | C58 | H106 | 177.0° | 160.0° |
| C59 | C58 | C60 | H106 | 119.9° | 120.0° |
| C58 | C59 | O13 | N21 | 179.9° | 180.0° |
| C59 | C58 | C60 | C61 | 174.7° | 172.0° |
| C59 | C58 | C60 | H107 | 64.7° | 68.1° |
| C59 | C58 | C60 | H108 | 54.0° | 52.0° |
| C58 | C59 | N21 | C69 | 177.6° | 180.0° |
| C58 | C59 | N21 | H115 | 2.4° | 0.1° |
| C59 | C58 | N19 | C54 | 122.9° | 140.0° |
| C60 | C58 | C59 | O13 | 67.6° | 120.0° |
| C58 | C60 | C61 | H107 | 120.6° | 120.0° |
| C58 | C60 | C61 | H108 | 120.7° | 120.0° |
| C58 | C60 | H107 | H108 | 118.0° | 120.0° |
| C58 | C60 | C61 | C62 | 97.2° | 91.8° |
| C58 | C60 | C61 | C63 | 82.5° | 87.9° |
| C60 | C58 | N19 | C54 | 118.0° | 100.0° |
| C60 | C58 | C59 | N21 | 112.3° | 60.0° |
| H106 | C58 | C59 | O13 | 172.7° | 120.0° |
| H106 | C58 | C60 | C61 | 54.8° | 52.0° |
| H106 | C58 | C60 | H107 | 175.4° | 172.0° |
| H106 | C58 | C60 | H108 | 65.9° | 68.0° |
| H106 | C58 | N19 | C54 | 3.0° | 20.0° |
| H106 | C58 | C59 | N21 | 7.4° | 60.0° |
| O13 | C59 | N21 | C69 | 2.3° | 0.0° |
| O13 | C59 | N21 | H115 | 177.7° | 180.0° |
| C61 | C60 | H107 | H108 | 118.0° | 120.0° |
| C60 | C61 | C62 | C63 | 179.8° | 179.8° |
| C60 | C61 | C62 | N20 | 179.9° | 180.0° |
| C60 | C61 | C62 | H109 | 0.1° | 0.0° |
| C60 | C61 | C63 | C64 | 180.0° | 180.0° |
| C60 | C61 | C63 | C65 | 0.2° | 0.0° |
| H107 | C60 | C61 | C62 | 23.4° | 148.2° |
| H107 | C60 | C61 | C63 | 156.9° | 32.1° |
| H108 | C60 | C61 | C62 | 142.2° | 28.2° |
| H108 | C60 | C61 | C63 | 38.1° | 152.1° |
| C61 | C62 | N20 | H109 | 180.0° | 180.0° |
| C62 | C61 | C63 | C64 | 0.2° | 0.2° |
| C62 | C61 | C63 | C65 | 179.9° | 179.7° |
| C61 | C62 | N20 | C64 | 0.3° | 0.2° |
| C61 | C62 | N20 | H110 | 179.7° | 180.0° |
| C63 | C61 | C62 | N20 | 0.3° | 0.3° |
| C63 | C61 | C62 | H109 | 179.7° | 179.8° |
| C61 | C63 | C64 | C65 | 179.9° | 180.0° |
| C61 | C63 | C64 | N20 | 0.0° | 0.1° |
| C61 | C63 | C64 | C66 | 179.9° | 180.0° |
| C61 | C63 | C65 | C67 | 179.9° | 180.0° |
| C61 | C63 | C65 | H111 | 0.1° | 0.0° |
| C62 | N20 | C64 | C63 | 0.2° | 0.0° |
| C62 | N20 | C64 | H110 | 180.0° | 179.8° |
| C62 | N20 | C64 | C66 | 179.8° | 179.8° |
| H109 | C62 | N20 | C64 | 179.7° | 179.8° |
| H109 | C62 | N20 | H110 | 0.3° | 0.1° |
| C63 | C64 | N20 | C66 | 180.0° | 179.9° |
| C63 | C64 | N20 | H110 | 179.8° | 179.8° |
| C64 | C63 | C65 | C67 | 0.1° | 0.0° |
| C64 | C63 | C65 | H111 | 179.9° | 179.9° |
| C63 | C64 | C66 | C68 | 0.1° | 0.1° |
| C63 | C64 | C66 | H112 | 179.9° | 180.0° |
| C65 | C63 | C64 | N20 | 179.9° | 179.9° |
| C65 | C63 | C64 | C66 | 0.1° | 0.0° |
| C63 | C65 | C67 | H111 | 180.0° | 180.0° |
| C63 | C65 | C67 | C68 | 0.1° | 0.1° |
| C63 | C65 | C67 | H113 | 180.0° | 180.0° |
| N20 | C64 | C66 | C68 | 180.0° | 179.8° |
| N20 | C64 | C66 | H112 | 0.1° | 0.2° |
| H110 | N20 | C64 | C66 | 0.1° | 0.1° |
| C64 | C66 | C68 | H112 | 180.0° | 180.0° |
| C64 | C66 | C68 | C67 | 0.2° | 0.1° |
| C64 | C66 | C68 | H114 | 179.8° | 180.0° |
| C65 | C67 | C68 | C66 | 0.2° | 0.1° |
| C65 | C67 | C68 | H113 | 180.0° | 179.9° |
| C65 | C67 | C68 | H114 | 179.8° | 180.0° |
| H111 | C65 | C67 | C68 | 180.0° | 179.9° |
| H111 | C65 | C67 | H113 | 0.0° | 0.0° |
| C66 | C68 | C67 | H114 | 180.0° | 179.9° |
| C66 | C68 | C67 | H113 | 179.8° | 180.0° |
| H112 | C66 | C68 | C67 | 179.8° | 179.9° |
| H112 | C66 | C68 | H114 | 0.2° | 0.0° |
| H113 | C67 | C68 | H114 | 0.2° | 0.1° |
| C69 | N21 | H115 | C59 | 180.0° | 179.9° |
| N21 | C69 | C70 | C71 | 122.5° | 120.0° |
| N21 | C69 | C70 | H116 | 119.2° | 120.0° |
| N21 | C69 | C71 | H116 | 120.3° | 120.0° |
| N21 | C69 | C70 | O14 | 43.8° | 11.0° |
| N21 | C69 | C71 | C72 | 168.8° | 65.5° |
| N21 | C69 | C71 | C73 | 68.5° | 54.5° |
| N21 | C69 | C71 | H117 | 49.9° | 174.5° |
| N21 | C69 | C70 | N22 | 135.3° | 169.1° |
| H115 | N21 | C69 | C70 | 89.2° | 25.1° |
| H115 | N21 | C69 | C71 | 32.5° | 94.9° |
| H115 | N21 | C69 | H116 | 152.1° | 145.1° |
| C70 | C69 | C71 | H116 | 118.5° | 120.0° |
| C69 | C70 | O14 | N22 | 179.0° | 179.9° |
| C70 | C69 | C71 | C72 | 47.5° | 174.5° |
| C70 | C69 | C71 | C73 | 170.2° | 65.5° |
| C70 | C69 | C71 | H117 | 71.4° | 54.5° |
| C69 | C70 | N22 | C74 | 172.5° | 175.0° |
| C69 | C70 | N22 | H124 | 7.4° | 4.9° |
| C70 | C69 | N21 | C59 | 90.9° | 155.0° |
| C71 | C69 | C70 | O14 | 78.7° | 109.0° |
| C69 | C71 | C72 | C73 | 122.4° | 120.0° |
| C69 | C71 | C72 | H117 | 118.7° | 120.0° |
| C69 | C71 | C73 | H117 | 118.2° | 120.0° |
| C69 | C71 | C72 | H118 | 180.0° | 60.4° |
| C69 | C71 | C72 | H119 | 60.0° | 179.6° |
| C69 | C71 | C72 | H120 | 60.0° | 59.5° |
| C69 | C71 | C73 | H121 | 180.0° | 60.0° |
| C69 | C71 | C73 | H122 | 60.0° | 180.0° |
| C69 | C71 | C73 | H123 | 60.0° | 60.0° |
| C71 | C69 | N21 | C59 | 147.5° | 85.0° |
| C71 | C69 | C70 | N22 | 102.2° | 70.9° |
| H116 | C69 | C70 | O14 | 163.0° | 130.9° |
| H116 | C69 | C71 | C72 | 71.0° | 54.4° |
| H116 | C69 | C71 | C73 | 51.7° | 174.5° |
| H116 | C69 | C71 | H117 | 170.1° | 65.5° |
| H116 | C69 | N21 | C59 | 27.9° | 35.0° |
| H116 | C69 | C70 | N22 | 16.1° | 49.1° |
| O14 | C70 | N22 | C74 | 8.4° | 5.1° |
| O14 | C70 | N22 | H124 | 171.6° | 175.0° |
| C72 | C71 | C73 | H117 | 118.9° | 120.0° |
| C71 | C72 | H118 | H119 | 120.0° | 119.9° |
| C71 | C72 | H118 | H120 | 120.0° | 119.9° |
| C71 | C72 | H119 | H120 | 120.0° | 120.0° |
| C72 | C71 | C73 | H121 | 57.1° | 180.0° |
| C72 | C71 | C73 | H122 | 63.0° | 60.0° |
| C72 | C71 | C73 | H123 | 177.1° | 60.0° |
| C73 | C71 | C72 | H118 | 57.6° | 59.6° |
| C73 | C71 | C72 | H119 | 177.6° | 60.4° |
| C73 | C71 | C72 | H120 | 62.4° | 179.6° |
| C71 | C73 | H121 | H122 | 120.0° | 120.0° |
| C71 | C73 | H121 | H123 | 120.0° | 120.0° |
| C71 | C73 | H122 | H123 | 120.0° | 120.0° |
| H117 | C71 | C72 | H118 | 61.3° | 179.6° |
| H117 | C71 | C72 | H119 | 58.7° | 59.6° |
| H117 | C71 | C72 | H120 | 178.7° | 60.5° |
| H117 | C71 | C73 | H121 | 61.8° | 60.0° |
| H117 | C71 | C73 | H122 | 178.2° | 60.0° |
| H117 | C71 | C73 | H123 | 58.2° | 180.0° |
| H118 | C72 | H119 | H120 | 120.0° | 120.1° |
| H121 | C73 | H122 | H123 | 120.0° | 120.0° |
| C74 | N22 | H124 | C70 | 180.0° | 180.0° |
| N22 | C74 | C75 | C76 | 121.6° | 120.0° |
| N22 | C74 | C75 | H125 | 119.7° | 120.0° |
| N22 | C74 | C76 | H125 | 120.8° | 120.0° |
| N22 | C74 | C75 | O15 | 147.1° | 0.0° |
| N22 | C74 | C75 | O16 | 110.8° | 180.0° |
| N22 | C74 | C76 | C77 | 61.6° | 65.0° |
| N22 | C74 | C76 | H126 | 59.1° | 55.0° |
| N22 | C74 | C76 | H127 | 177.6° | 175.0° |
| H124 | N22 | C74 | C75 | 97.4° | 95.0° |
| H124 | N22 | C74 | C76 | 23.2° | 25.0° |
| H124 | N22 | C74 | H125 | 143.5° | 145.0° |
| C75 | C74 | C76 | H125 | 118.7° | 120.0° |
| C74 | C75 | O15 | O16 | 78.4° | 179.9° |
| C75 | C74 | C76 | C77 | 177.9° | 175.0° |
| C75 | C74 | C76 | H126 | 61.3° | 65.0° |
| C75 | C74 | C76 | H127 | 57.2° | 55.0° |
| C74 | C75 | O16 | H137 | 90.0° | 180.0° |
| C75 | C74 | N22 | C70 | 82.6° | 85.0° |
| C76 | C74 | C75 | O15 | 91.2° | 120.0° |
| C76 | C74 | C75 | O16 | 10.9° | 60.0° |
| C74 | C76 | C77 | H126 | 120.8° | 120.0° |
| C74 | C76 | C77 | H127 | 120.8° | 120.0° |
| C74 | C76 | H126 | H127 | 117.6° | 120.0° |
| C74 | C76 | C77 | C78 | 167.7° | 180.0° |
| C74 | C76 | C77 | H128 | 47.5° | 60.0° |
| C74 | C76 | C77 | H129 | 72.1° | 59.9° |
| C76 | C74 | N22 | C70 | 156.8° | 155.0° |
| H125 | C74 | C75 | O15 | 27.5° | 120.0° |
| H125 | C74 | C75 | O16 | 129.6° | 60.0° |
| H125 | C74 | C76 | C77 | 59.2° | 55.1° |
| H125 | C74 | C76 | H126 | 179.9° | 175.0° |
| H125 | C74 | C76 | H127 | 61.6° | 65.0° |
| H125 | C74 | N22 | C70 | 36.5° | 35.0° |
| O15 | C75 | O16 | H137 | 90.0° | 0.1° |
| C77 | C76 | H126 | H127 | 117.6° | 120.0° |
| C76 | C77 | C78 | H128 | 120.3° | 120.0° |
| C76 | C77 | C78 | H129 | 120.2° | 120.1° |
| C76 | C77 | H128 | H129 | 119.2° | 120.0° |
| C76 | C77 | C78 | N23 | 163.6° | 180.0° |
| C76 | C77 | C78 | H130 | 43.3° | 60.0° |
| C76 | C77 | C78 | H131 | 76.1° | 60.0° |
| H126 | C76 | C77 | C78 | 71.5° | 60.0° |
| H126 | C76 | C77 | H128 | 168.2° | 180.0° |
| H126 | C76 | C77 | H129 | 48.7° | 60.0° |
| H127 | C76 | C77 | C78 | 46.9° | 60.0° |
| H127 | C76 | C77 | H128 | 73.3° | 60.0° |
| H127 | C76 | C77 | H129 | 167.2° | 180.0° |
| C78 | C77 | H128 | H129 | 119.2° | 120.0° |
| C77 | C78 | N23 | H130 | 120.3° | 120.0° |
| C77 | C78 | N23 | H131 | 120.3° | 120.0° |
| C77 | C78 | H130 | H131 | 119.0° | 120.0° |
| C77 | C78 | N23 | C79 | 177.3° | 180.0° |
| C77 | C78 | N23 | H132 | 2.7° | 0.0° |
| H128 | C77 | C78 | N23 | 76.1° | 60.0° |
| H128 | C77 | C78 | H130 | 163.5° | 180.0° |
| H128 | C77 | C78 | H131 | 44.2° | 60.0° |
| H129 | C77 | C78 | N23 | 43.4° | 60.0° |
| H129 | C77 | C78 | H130 | 77.0° | 60.0° |
| H129 | C77 | C78 | H131 | 163.7° | 180.0° |
| N23 | C78 | H130 | H131 | 118.9° | 120.0° |
| C78 | N23 | C79 | H132 | 180.0° | 180.0° |
| C78 | N23 | C79 | N24 | 0.4° | 0.0° |
| C78 | N23 | C79 | N25 | 179.9° | 180.0° |
| H130 | C78 | N23 | C79 | 62.4° | 60.0° |
| H130 | C78 | N23 | H132 | 117.6° | 120.0° |
| H131 | C78 | N23 | C79 | 57.0° | 60.0° |
| H131 | C78 | N23 | H132 | 123.0° | 120.0° |
| N23 | C79 | N24 | N25 | 179.7° | 180.0° |
| N23 | C79 | N24 | H133 | 179.7° | 0.1° |
| N23 | C79 | N24 | H134 | 0.3° | 180.0° |
| N23 | C79 | N25 | H135 | 179.7° | 180.0° |
| N23 | C79 | N25 | H136 | 0.3° | 0.0° |
| H132 | N23 | C79 | N24 | 179.6° | 180.0° |
| H132 | N23 | C79 | N25 | 0.1° | 0.0° |
| C79 | N24 | H133 | H134 | 180.0° | 179.9° |
| N24 | C79 | N25 | H135 | 0.0° | 0.1° |
| N24 | C79 | N25 | H136 | 180.0° | 180.0° |
| N25 | C79 | N24 | H133 | 0.0° | 179.9° |
| N25 | C79 | N24 | H134 | 180.0° | 0.1° |
| C79 | N25 | H135 | H136 | 180.0° | 179.9° |
