PRD_002515
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| 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 | 1.47Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | C7 | sing | 1.51Å | 1.55Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.55Å | 1.46Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.26Å | |
| N2 | C8 | sing | 1.46Å | 1.44Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C18 | sing | 1.51Å | 1.49Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C19 | sing | 1.47Å | 1.45Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C29 | sing | 1.51Å | 1.52Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.47Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.34Å | 1.36Å | Aromatic |
| C21 | C28 | sing | 1.47Å | 1.44Å | Aromatic |
| C22 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| N5 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | H29 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | H30 | sing | 1.08Å | 1.08Å | |
| C29 | O4 | doub | 1.21Å | 1.26Å | |
| N6 | C30 | sing | 1.47Å | 1.49Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | O5 | doub | 1.21Å | 1.26Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | O6 | doub | 1.21Å | 1.25Å | |
| C34 | O7 | sing | 1.34Å | 1.25Å | |
| O7 | H37 | sing | 0.97Å | 0.95Å | |
| N7 | C35 | sing | 1.47Å | 1.47Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.24Å | |
| C37 | S1 | sing | 1.81Å | 1.81Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| S1 | H42 | sing | 1.34Å | 1.30Å | |
| N8 | C38 | sing | 1.46Å | 1.46Å | |
| N8 | H43 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C43 | sing | 1.51Å | 1.56Å | |
| C38 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | H45 | sing | 1.09Å | 1.10Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.55Å | |
| C40 | C42 | sing | 1.53Å | 1.55Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C41 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C42 | H51 | sing | 1.09Å | 1.10Å | |
| C42 | H52 | sing | 1.09Å | 1.10Å | |
| C42 | H53 | sing | 1.09Å | 1.10Å | |
| C43 | O9 | doub | 1.21Å | 1.22Å | |
| N9 | C44 | sing | 1.47Å | 1.46Å | |
| N9 | H54 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.55Å | |
| C44 | H55 | sing | 1.09Å | 1.10Å | |
| C45 | O10 | doub | 1.21Å | 1.25Å | |
| C46 | O11 | sing | 1.43Å | 1.44Å | |
| C46 | H56 | sing | 1.09Å | 1.10Å | |
| C46 | H57 | sing | 1.09Å | 1.10Å | |
| O11 | H58 | sing | 0.97Å | 0.95Å | |
| N10 | C47 | sing | 1.46Å | 1.48Å | |
| N10 | H59 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.50Å | |
| C47 | C49 | sing | 1.53Å | 1.53Å | |
| C47 | H60 | sing | 1.09Å | 1.10Å | |
| C48 | O12 | doub | 1.21Å | 1.25Å | |
| C49 | C50 | sing | 1.53Å | 1.55Å | |
| C49 | H61 | sing | 1.09Å | 1.10Å | |
| C49 | H62 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.51Å | 1.50Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | O13 | doub | 1.21Å | 1.23Å | |
| C51 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | H65 | sing | 0.97Å | 1.00Å | |
| N11 | H66 | sing | 0.97Å | 1.00Å | |
| N12 | C52 | sing | 1.46Å | 1.46Å | |
| N12 | H67 | sing | 0.97Å | 1.00Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C52 | C54 | sing | 1.51Å | 1.51Å | |
| C52 | H68 | sing | 1.09Å | 1.10Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C53 | H70 | sing | 1.09Å | 1.10Å | |
| C53 | H71 | sing | 1.09Å | 1.10Å | |
| C54 | O14 | doub | 1.21Å | 1.21Å | |
| N13 | C55 | sing | 1.46Å | 1.47Å | |
| N13 | H72 | sing | 0.97Å | 1.00Å | |
| C55 | C56 | sing | 1.51Å | 1.55Å | |
| C55 | C57 | sing | 1.53Å | 1.53Å | |
| C55 | H73 | sing | 1.09Å | 1.10Å | |
| C56 | O15 | doub | 1.21Å | 1.24Å | |
| C57 | C58 | sing | 1.51Å | 1.51Å | |
| C57 | H74 | sing | 1.09Å | 1.10Å | |
| C57 | H75 | sing | 1.09Å | 1.10Å | |
| C58 | O16 | doub | 1.21Å | 1.22Å | |
| C58 | O17 | sing | 1.34Å | 1.23Å | |
| O17 | H76 | sing | 0.97Å | 0.95Å | |
| N14 | C59 | sing | 1.46Å | 1.46Å | |
| N14 | H77 | sing | 0.97Å | 1.00Å | |
| C59 | C60 | sing | 1.51Å | 1.53Å | |
| C59 | C61 | sing | 1.53Å | 1.53Å | |
| C59 | H78 | sing | 1.09Å | 1.10Å | |
| C60 | O18 | doub | 1.21Å | 1.23Å | |
| C61 | C62 | sing | 1.51Å | 1.53Å | |
| C61 | H79 | sing | 1.09Å | 1.10Å | |
| C61 | H80 | sing | 1.09Å | 1.10Å | |
| C62 | O19 | doub | 1.21Å | 1.25Å | |
| C62 | O20 | sing | 1.34Å | 1.26Å | |
| O20 | H81 | sing | 0.97Å | 0.95Å | |
| N15 | C63 | sing | 1.47Å | 1.46Å | |
| N15 | H82 | sing | 0.97Å | 1.00Å | |
| C63 | C64 | sing | 1.51Å | 1.51Å | |
| C63 | C65 | sing | 1.53Å | 1.54Å | |
| C63 | H83 | sing | 1.09Å | 1.10Å | |
| C64 | O21 | doub | 1.21Å | 1.23Å | |
| C65 | S2 | sing | 1.81Å | 1.85Å | |
| C65 | H84 | sing | 1.09Å | 1.10Å | |
| C65 | H85 | sing | 1.09Å | 1.10Å | |
| S2 | H86 | sing | 1.35Å | 1.30Å | |
| N16 | C66 | sing | 1.46Å | 1.45Å | |
| N16 | H87 | sing | 0.97Å | 1.00Å | |
| C66 | C67 | sing | 1.51Å | 1.56Å | |
| C66 | C68 | sing | 1.53Å | 1.53Å | |
| C66 | H88 | sing | 1.09Å | 1.10Å | |
| C67 | O22 | doub | 1.21Å | 1.21Å | |
| C68 | C69 | sing | 1.51Å | 1.53Å | |
| C68 | H89 | sing | 1.09Å | 1.10Å | |
| C68 | H90 | sing | 1.09Å | 1.10Å | |
| C69 | O23 | doub | 1.21Å | 1.26Å | |
| C69 | O24 | sing | 1.34Å | 1.25Å | |
| O24 | H91 | sing | 0.97Å | 0.95Å | |
| N17 | C70 | sing | 1.47Å | 1.47Å | |
| N17 | H92 | sing | 0.97Å | 1.00Å | |
| C70 | C71 | sing | 1.51Å | 1.53Å | |
| C70 | C72 | sing | 1.53Å | 1.53Å | |
| C70 | H93 | sing | 1.09Å | 1.10Å | |
| C71 | O25 | doub | 1.21Å | 1.23Å | |
| C72 | C73 | sing | 1.51Å | 1.50Å | |
| C72 | H94 | sing | 1.09Å | 1.10Å | |
| C72 | H95 | sing | 1.09Å | 1.10Å | |
| C73 | C74 | doub | 1.38Å | 1.39Å | Aromatic |
| C73 | C75 | sing | 1.38Å | 1.39Å | Aromatic |
| C74 | C76 | sing | 1.38Å | 1.40Å | Aromatic |
| C74 | H96 | sing | 1.08Å | 1.08Å | |
| C75 | C77 | doub | 1.38Å | 1.39Å | Aromatic |
| C75 | H97 | sing | 1.08Å | 1.08Å | |
| C76 | C78 | doub | 1.38Å | 1.39Å | Aromatic |
| C76 | H98 | sing | 1.08Å | 1.08Å | |
| C77 | C78 | sing | 1.38Å | 1.40Å | Aromatic |
| C77 | H99 | sing | 1.08Å | 1.08Å | |
| C78 | H100 | sing | 1.08Å | 1.08Å | |
| N18 | C79 | sing | 1.46Å | 0.00Å | |
| N18 | H101 | sing | 0.97Å | 0.00Å | |
| C79 | C80 | sing | 1.53Å | 0.00Å | |
| C79 | C84 | sing | 1.51Å | 0.00Å | |
| C79 | H102 | sing | 1.09Å | 0.00Å | |
| C80 | C81 | sing | 1.53Å | 0.00Å | |
| C80 | H103 | sing | 1.09Å | 0.00Å | |
| C80 | H104 | sing | 1.09Å | 0.00Å | |
| C81 | C82 | sing | 1.53Å | 0.00Å | |
| C81 | H105 | sing | 1.09Å | 0.00Å | |
| C81 | H106 | sing | 1.09Å | 0.00Å | |
| C82 | N19 | sing | 1.46Å | 0.00Å | |
| C82 | H107 | sing | 1.09Å | 0.00Å | |
| C82 | H108 | sing | 1.09Å | 0.00Å | |
| N19 | C83 | sing | 1.37Å | 0.00Å | |
| N19 | H109 | sing | 0.97Å | 0.00Å | |
| C83 | N20 | sing | 1.33Å | 0.00Å | |
| C83 | N21 | doub | 1.33Å | 0.00Å | |
| N20 | H110 | sing | 0.97Å | 0.00Å | |
| N20 | H111 | sing | 0.97Å | 0.00Å | |
| N21 | H112 | sing | 0.97Å | 0.00Å | |
| N21 | H113 | sing | 0.97Å | 0.00Å | |
| C84 | O26 | doub | 1.21Å | 0.00Å | |
| N22 | H114 | sing | 0.97Å | 0.00Å | |
| N22 | H115 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C18 | N4 | sing | 1.35Å | 1.32Å | |
| C29 | N6 | sing | 1.35Å | 1.34Å | |
| C31 | N7 | sing | 1.35Å | 1.34Å | |
| C36 | N8 | sing | 1.35Å | 1.33Å | |
| C43 | N9 | sing | 1.35Å | 1.34Å | |
| C45 | N10 | sing | 1.35Å | 1.33Å | |
| C48 | N12 | sing | 1.35Å | 1.33Å | |
| C54 | N13 | sing | 1.35Å | 1.33Å | |
| C56 | N14 | sing | 1.35Å | 1.31Å | |
| C60 | N15 | sing | 1.35Å | 1.33Å | |
| C64 | N16 | sing | 1.35Å | 1.33Å | |
| C67 | N17 | sing | 1.35Å | 1.33Å | |
| C71 | N18 | sing | 1.35Å | 36.55Å | |
| C84 | N22 | sing | 1.35Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.4° | 120.0° |
| O1 | C1 | N1 | 122.2° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 118.3° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | C6 | 112.2° | 108.7° |
| N1 | C3 | C4 | 103.4° | 107.3° |
| N1 | C3 | C7 | 116.9° | 109.9° |
| N1 | C3 | H4 | 109.5° | 109.8° |
| C3 | N1 | C1 | 125.1° | 125.7° |
| N1 | C6 | C5 | 103.5° | 104.7° |
| N1 | C6 | H9 | 110.9° | 110.3° |
| N1 | C6 | H10 | 111.0° | 110.3° |
| C6 | N1 | C1 | 121.9° | 125.6° |
| C4 | C3 | C7 | 109.3° | 109.9° |
| C4 | C3 | H4 | 108.8° | 109.9° |
| C3 | C4 | C5 | 106.3° | 102.9° |
| C3 | C4 | H5 | 110.2° | 110.7° |
| C3 | C4 | H6 | 110.3° | 110.7° |
| C7 | C3 | H4 | 108.6° | 110.0° |
| C3 | C7 | O2 | 122.6° | 120.0° |
| C3 | C7 | N2 | 115.4° | 120.0° |
| C5 | C4 | H5 | 110.2° | 110.7° |
| C5 | C4 | H6 | 110.3° | 110.7° |
| C4 | C5 | C6 | 108.9° | 101.5° |
| C4 | C5 | H7 | 109.6° | 111.0° |
| C4 | C5 | H8 | 109.6° | 111.0° |
| H5 | C4 | H6 | 109.5° | 110.8° |
| C6 | C5 | H7 | 109.6° | 111.2° |
| C6 | C5 | H8 | 109.6° | 110.9° |
| C5 | C6 | H9 | 110.9° | 110.5° |
| C5 | C6 | H10 | 110.9° | 110.3° |
| H7 | C5 | H8 | 109.5° | 110.9° |
| H9 | C6 | H10 | 109.5° | 110.4° |
| O2 | C7 | N2 | 121.9° | 120.0° |
| C8 | N2 | H11 | 120.2° | 120.0° |
| N2 | C8 | C9 | 112.3° | 109.5° |
| N2 | C8 | C18 | 113.8° | 109.5° |
| N2 | C8 | H12 | 107.8° | 109.5° |
| C8 | N2 | C7 | 119.6° | 120.0° |
| H11 | N2 | C7 | 120.2° | 120.0° |
| C9 | C8 | C18 | 108.7° | 109.5° |
| C9 | C8 | H12 | 106.6° | 109.5° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C8 | C9 | H13 | 108.6° | 109.4° |
| C8 | C9 | H14 | 108.6° | 109.4° |
| C18 | C8 | H12 | 107.2° | 109.5° |
| C8 | C18 | O3 | 120.0° | 120.0° |
| C8 | C18 | N4 | 117.9° | 120.0° |
| C10 | C9 | H13 | 108.6° | 109.5° |
| C10 | C9 | H14 | 108.6° | 109.4° |
| C9 | C10 | C11 | 127.0° | 126.5° |
| C9 | C10 | C17 | 126.5° | 126.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| C11 | C10 | C17 | 106.4° | 107.0° |
| C10 | C11 | N3 | 110.1° | 109.9° |
| C10 | C11 | H15 | 125.0° | 125.1° |
| C10 | C17 | C12 | 107.2° | 106.0° |
| C10 | C17 | C16 | 133.6° | 134.1° |
| N3 | C11 | H15 | 124.9° | 125.0° |
| C11 | N3 | C12 | 108.7° | 109.9° |
| C11 | N3 | H16 | 125.6° | 125.0° |
| C12 | N3 | H16 | 125.7° | 125.1° |
| N3 | C12 | C13 | 130.0° | 133.5° |
| N3 | C12 | C17 | 107.5° | 107.1° |
| C13 | C12 | C17 | 122.5° | 119.3° |
| C12 | C13 | C14 | 117.4° | 119.8° |
| C12 | C13 | H17 | 121.3° | 120.1° |
| C12 | C17 | C16 | 119.2° | 119.9° |
| C14 | C13 | H17 | 121.3° | 120.1° |
| C13 | C14 | C15 | 121.6° | 120.7° |
| C13 | C14 | H18 | 119.2° | 119.7° |
| C15 | C14 | H18 | 119.2° | 119.6° |
| C14 | C15 | C16 | 121.0° | 120.5° |
| C14 | C15 | H19 | 119.5° | 119.8° |
| C16 | C15 | H19 | 119.5° | 119.7° |
| C15 | C16 | C17 | 118.4° | 119.8° |
| C15 | C16 | H20 | 120.8° | 120.1° |
| C17 | C16 | H20 | 120.8° | 120.1° |
| O3 | C18 | N4 | 122.1° | 120.0° |
| C19 | N4 | H21 | 120.7° | 120.0° |
| N4 | C19 | C20 | 111.3° | 109.5° |
| N4 | C19 | C29 | 111.1° | 109.5° |
| N4 | C19 | H22 | 108.8° | 109.4° |
| C19 | N4 | C18 | 118.7° | 120.0° |
| H21 | N4 | C18 | 120.6° | 120.0° |
| C20 | C19 | C29 | 109.7° | 109.5° |
| C20 | C19 | H22 | 107.8° | 109.4° |
| C19 | C20 | C21 | 114.1° | 109.5° |
| C19 | C20 | H23 | 108.3° | 109.5° |
| C19 | C20 | H24 | 108.3° | 109.4° |
| C29 | C19 | H22 | 107.9° | 109.5° |
| C19 | C29 | O4 | 119.6° | 120.0° |
| C19 | C29 | N6 | 117.9° | 120.0° |
| C21 | C20 | H23 | 108.3° | 109.5° |
| C21 | C20 | H24 | 108.3° | 109.4° |
| C20 | C21 | C22 | 127.4° | 126.6° |
| C20 | C21 | C28 | 126.0° | 126.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| C22 | C21 | C28 | 106.6° | 106.9° |
| C21 | C22 | N5 | 109.5° | 109.9° |
| C21 | C22 | H25 | 125.3° | 125.0° |
| C21 | C28 | C23 | 107.5° | 106.0° |
| C21 | C28 | C27 | 133.5° | 134.0° |
| N5 | C22 | H25 | 125.3° | 125.1° |
| C22 | N5 | C23 | 108.9° | 109.9° |
| C22 | N5 | H26 | 125.5° | 125.0° |
| C23 | N5 | H26 | 125.6° | 125.1° |
| N5 | C23 | C24 | 130.2° | 133.6° |
| N5 | C23 | C28 | 107.4° | 107.2° |
| C24 | C23 | C28 | 122.4° | 119.3° |
| C23 | C24 | C25 | 117.1° | 119.8° |
| C23 | C24 | H27 | 121.4° | 120.1° |
| C23 | C28 | C27 | 119.0° | 119.9° |
| C25 | C24 | H27 | 121.5° | 120.1° |
| C24 | C25 | C26 | 121.6° | 120.7° |
| C24 | C25 | H28 | 119.2° | 119.7° |
| C26 | C25 | H28 | 119.2° | 119.6° |
| C25 | C26 | C27 | 121.1° | 120.5° |
| C25 | C26 | H29 | 119.4° | 119.8° |
| C27 | C26 | H29 | 119.4° | 119.7° |
| C26 | C27 | C28 | 118.9° | 119.8° |
| C26 | C27 | H30 | 120.6° | 120.1° |
| C28 | C27 | H30 | 120.6° | 120.1° |
| O4 | C29 | N6 | 122.1° | 120.0° |
| C30 | N6 | H31 | 120.4° | 120.0° |
| N6 | C30 | C31 | 112.2° | 109.5° |
| N6 | C30 | C32 | 111.6° | 109.4° |
| N6 | C30 | H32 | 108.3° | 109.5° |
| C30 | N6 | C29 | 119.1° | 120.0° |
| H31 | N6 | C29 | 120.5° | 120.0° |
| C31 | C30 | C32 | 109.2° | 109.4° |
| C31 | C30 | H32 | 107.6° | 109.5° |
| C30 | C31 | O5 | 119.9° | 120.0° |
| C30 | C31 | N7 | 117.0° | 120.0° |
| C32 | C30 | H32 | 107.7° | 109.5° |
| C30 | C32 | C33 | 112.2° | 109.5° |
| C30 | C32 | H33 | 108.8° | 109.5° |
| C30 | C32 | H34 | 108.8° | 109.5° |
| O5 | C31 | N7 | 123.1° | 120.0° |
| C33 | C32 | H33 | 108.8° | 109.4° |
| C33 | C32 | H34 | 108.8° | 109.5° |
| C32 | C33 | C34 | 112.9° | 109.5° |
| C32 | C33 | H35 | 108.6° | 109.4° |
| C32 | C33 | H36 | 108.6° | 109.5° |
| H33 | C32 | H34 | 109.5° | 109.5° |
| C34 | C33 | H35 | 108.6° | 109.5° |
| C34 | C33 | H36 | 108.6° | 109.5° |
| C33 | C34 | O6 | 118.5° | 120.0° |
| C33 | C34 | O7 | 117.9° | 120.0° |
| H35 | C33 | H36 | 109.5° | 109.5° |
| O6 | C34 | O7 | 123.6° | 120.0° |
| C34 | O7 | H37 | 109.5° | 117.0° |
| C35 | N7 | H38 | 119.1° | 120.0° |
| N7 | C35 | C36 | 114.1° | 109.5° |
| N7 | C35 | C37 | 112.0° | 109.5° |
| N7 | C35 | H39 | 107.8° | 109.5° |
| C35 | N7 | C31 | 121.8° | 120.0° |
| H38 | N7 | C31 | 119.1° | 120.0° |
| C36 | C35 | C37 | 108.4° | 109.5° |
| C36 | C35 | H39 | 107.2° | 109.5° |
| C35 | C36 | O8 | 119.4° | 120.0° |
| C35 | C36 | N8 | 117.9° | 120.0° |
| C37 | C35 | H39 | 107.0° | 109.5° |
| C35 | C37 | S1 | 112.1° | 109.4° |
| C35 | C37 | H40 | 108.8° | 109.4° |
| C35 | C37 | H41 | 108.8° | 109.4° |
| O8 | C36 | N8 | 122.7° | 120.0° |
| S1 | C37 | H40 | 108.8° | 109.5° |
| S1 | C37 | H41 | 108.8° | 109.5° |
| C37 | S1 | H42 | 102.0° | 103.0° |
| H40 | C37 | H41 | 109.5° | 109.5° |
| C38 | N8 | H43 | 120.2° | 120.1° |
| N8 | C38 | C39 | 111.7° | 109.5° |
| N8 | C38 | C43 | 109.4° | 109.4° |
| N8 | C38 | H44 | 109.1° | 109.5° |
| C38 | N8 | C36 | 119.5° | 120.0° |
| H43 | N8 | C36 | 120.3° | 119.9° |
| C39 | C38 | C43 | 110.4° | 109.5° |
| C39 | C38 | H44 | 108.2° | 109.5° |
| C38 | C39 | C40 | 113.1° | 109.5° |
| C38 | C39 | H45 | 108.6° | 109.5° |
| C38 | C39 | H46 | 108.6° | 109.5° |
| C43 | C38 | H44 | 107.9° | 109.4° |
| C38 | C43 | O9 | 120.8° | 120.1° |
| C38 | C43 | N9 | 117.8° | 119.9° |
| C40 | C39 | H45 | 108.5° | 109.5° |
| C40 | C39 | H46 | 108.5° | 109.5° |
| C39 | C40 | C41 | 110.3° | 109.5° |
| C39 | C40 | C42 | 113.8° | 109.5° |
| C39 | C40 | H47 | 107.4° | 109.4° |
| H45 | C39 | H46 | 109.5° | 109.4° |
| C41 | C40 | C42 | 110.4° | 109.5° |
| C41 | C40 | H47 | 107.3° | 109.4° |
| C40 | C41 | H48 | 109.5° | 109.5° |
| C40 | C41 | H49 | 109.5° | 109.5° |
| C40 | C41 | H50 | 109.5° | 109.5° |
| C42 | C40 | H47 | 107.3° | 109.5° |
| C40 | C42 | H51 | 109.5° | 109.4° |
| C40 | C42 | H52 | 109.5° | 109.5° |
| C40 | C42 | H53 | 109.5° | 109.5° |
| H48 | C41 | H49 | 109.4° | 109.5° |
| H48 | C41 | H50 | 109.4° | 109.4° |
| H49 | C41 | H50 | 109.5° | 109.5° |
| H51 | C42 | H52 | 109.5° | 109.5° |
| H51 | C42 | H53 | 109.4° | 109.5° |
| H52 | C42 | H53 | 109.5° | 109.5° |
| O9 | C43 | N9 | 121.4° | 120.0° |
| C44 | N9 | H54 | 119.7° | 120.0° |
| N9 | C44 | C45 | 110.3° | 109.5° |
| N9 | C44 | C46 | 111.5° | 109.5° |
| N9 | C44 | H55 | 109.4° | 109.5° |
| C44 | N9 | C43 | 120.7° | 120.0° |
| H54 | N9 | C43 | 119.6° | 120.0° |
| C45 | C44 | C46 | 108.6° | 109.5° |
| C45 | C44 | H55 | 108.7° | 109.5° |
| C44 | C45 | O10 | 120.9° | 120.0° |
| C44 | C45 | N10 | 115.9° | 120.0° |
| C46 | C44 | H55 | 108.3° | 109.4° |
| C44 | C46 | O11 | 112.3° | 109.5° |
| C44 | C46 | H56 | 108.8° | 109.5° |
| C44 | C46 | H57 | 108.8° | 109.5° |
| O10 | C45 | N10 | 123.2° | 120.0° |
| O11 | C46 | H56 | 108.8° | 109.4° |
| O11 | C46 | H57 | 108.8° | 109.5° |
| C46 | O11 | H58 | 109.5° | 114.0° |
| H56 | C46 | H57 | 109.4° | 109.4° |
| C47 | N10 | H59 | 119.6° | 120.0° |
| N10 | C47 | C48 | 112.6° | 109.4° |
| N10 | C47 | C49 | 110.1° | 109.5° |
| N10 | C47 | H60 | 108.1° | 109.5° |
| C47 | N10 | C45 | 120.8° | 120.0° |
| H59 | N10 | C45 | 119.6° | 120.0° |
| C48 | C47 | C49 | 110.6° | 109.5° |
| C48 | C47 | H60 | 107.8° | 109.5° |
| C47 | C48 | O12 | 120.2° | 120.0° |
| C47 | C48 | N12 | 116.8° | 120.0° |
| C49 | C47 | H60 | 107.5° | 109.5° |
| C47 | C49 | C50 | 109.2° | 109.5° |
| C47 | C49 | H61 | 109.5° | 109.5° |
| C47 | C49 | H62 | 109.5° | 109.5° |
| O12 | C48 | N12 | 123.0° | 120.0° |
| C50 | C49 | H61 | 109.6° | 109.5° |
| C50 | C49 | H62 | 109.5° | 109.5° |
| C49 | C50 | C51 | 111.9° | 109.5° |
| C49 | C50 | H63 | 108.8° | 109.5° |
| C49 | C50 | H64 | 108.9° | 109.4° |
| H61 | C49 | H62 | 109.5° | 109.4° |
| C51 | C50 | H63 | 108.9° | 109.5° |
| C51 | C50 | H64 | 108.9° | 109.4° |
| C50 | C51 | O13 | 121.1° | 120.0° |
| C50 | C51 | N11 | 115.9° | 120.0° |
| H63 | C50 | H64 | 109.5° | 109.5° |
| O13 | C51 | N11 | 123.0° | 120.0° |
| C51 | N11 | H65 | 120.0° | 120.0° |
| C51 | N11 | H66 | 120.0° | 120.1° |
| H65 | N11 | H66 | 120.0° | 120.0° |
| C52 | N12 | H67 | 121.1° | 120.1° |
| N12 | C52 | C53 | 109.8° | 109.5° |
| N12 | C52 | C54 | 110.8° | 109.5° |
| N12 | C52 | H68 | 108.9° | 109.5° |
| C52 | N12 | C48 | 117.7° | 120.0° |
| H67 | N12 | C48 | 121.2° | 120.0° |
| C53 | C52 | C54 | 111.1° | 109.5° |
| C53 | C52 | H68 | 107.8° | 109.5° |
| C52 | C53 | H69 | 109.5° | 109.4° |
| C52 | C53 | H70 | 109.5° | 109.5° |
| C52 | C53 | H71 | 109.5° | 109.4° |
| C54 | C52 | H68 | 108.3° | 109.5° |
| C52 | C54 | O14 | 121.3° | 120.0° |
| C52 | C54 | N13 | 117.3° | 120.0° |
| H69 | C53 | H70 | 109.5° | 109.5° |
| H69 | C53 | H71 | 109.5° | 109.4° |
| H70 | C53 | H71 | 109.5° | 109.5° |
| O14 | C54 | N13 | 121.4° | 120.0° |
| C55 | N13 | H72 | 120.4° | 120.0° |
| N13 | C55 | C56 | 112.4° | 109.5° |
| N13 | C55 | C57 | 110.2° | 109.5° |
| N13 | C55 | H73 | 108.3° | 109.4° |
| C55 | N13 | C54 | 119.2° | 120.0° |
| H72 | N13 | C54 | 120.4° | 120.0° |
| C56 | C55 | C57 | 110.7° | 109.5° |
| C56 | C55 | H73 | 107.4° | 109.5° |
| C55 | C56 | O15 | 121.0° | 120.0° |
| C55 | C56 | N14 | 116.1° | 120.0° |
| C57 | C55 | H73 | 107.7° | 109.4° |
| C55 | C57 | C58 | 112.6° | 109.5° |
| C55 | C57 | H74 | 108.7° | 109.4° |
| C55 | C57 | H75 | 108.7° | 109.4° |
| O15 | C56 | N14 | 122.7° | 120.0° |
| C58 | C57 | H74 | 108.7° | 109.5° |
| C58 | C57 | H75 | 108.7° | 109.5° |
| C57 | C58 | O16 | 119.3° | 119.9° |
| C57 | C58 | O17 | 118.8° | 120.0° |
| H74 | C57 | H75 | 109.5° | 109.4° |
| O16 | C58 | O17 | 121.8° | 120.0° |
| C58 | O17 | H76 | 109.5° | 117.0° |
| C59 | N14 | H77 | 119.3° | 120.1° |
| N14 | C59 | C60 | 110.4° | 109.5° |
| N14 | C59 | C61 | 110.1° | 109.5° |
| N14 | C59 | H78 | 110.0° | 109.5° |
| C59 | N14 | C56 | 121.5° | 119.9° |
| H77 | N14 | C56 | 119.3° | 120.0° |
| C60 | C59 | C61 | 108.0° | 109.5° |
| C60 | C59 | H78 | 109.1° | 109.5° |
| C59 | C60 | O18 | 120.5° | 120.0° |
| C59 | C60 | N15 | 117.1° | 120.0° |
| C61 | C59 | H78 | 109.2° | 109.4° |
| C59 | C61 | C62 | 113.1° | 109.4° |
| C59 | C61 | H79 | 108.6° | 109.5° |
| C59 | C61 | H80 | 108.6° | 109.5° |
| O18 | C60 | N15 | 122.4° | 120.0° |
| C62 | C61 | H79 | 108.5° | 109.5° |
| C62 | C61 | H80 | 108.6° | 109.5° |
| C61 | C62 | O19 | 117.1° | 120.0° |
| C61 | C62 | O20 | 120.1° | 119.9° |
| H79 | C61 | H80 | 109.4° | 109.5° |
| O19 | C62 | O20 | 122.7° | 120.0° |
| C62 | O20 | H81 | 109.5° | 117.0° |
| C63 | N15 | H82 | 118.5° | 120.0° |
| N15 | C63 | C64 | 114.3° | 109.5° |
| N15 | C63 | C65 | 109.7° | 109.4° |
| N15 | C63 | H83 | 108.5° | 109.5° |
| C63 | N15 | C60 | 123.1° | 120.0° |
| H82 | N15 | C60 | 118.4° | 120.0° |
| C64 | C63 | C65 | 108.9° | 109.4° |
| C64 | C63 | H83 | 107.8° | 109.5° |
| C63 | C64 | O21 | 120.5° | 120.0° |
| C63 | C64 | N16 | 116.8° | 120.0° |
| C65 | C63 | H83 | 107.4° | 109.5° |
| C63 | C65 | S2 | 110.3° | 109.5° |
| C63 | C65 | H84 | 109.2° | 109.5° |
| C63 | C65 | H85 | 109.3° | 109.5° |
| O21 | C64 | N16 | 122.7° | 120.0° |
| S2 | C65 | H84 | 109.3° | 109.5° |
| S2 | C65 | H85 | 109.3° | 109.5° |
| C65 | S2 | H86 | 102.0° | 103.0° |
| H84 | C65 | H85 | 109.5° | 109.5° |
| C66 | N16 | H87 | 119.8° | 120.0° |
| N16 | C66 | C67 | 111.0° | 109.5° |
| N16 | C66 | C68 | 110.5° | 109.4° |
| N16 | C66 | H88 | 109.3° | 109.5° |
| C66 | N16 | C64 | 120.4° | 120.0° |
| H87 | N16 | C64 | 119.9° | 120.0° |
| C67 | C66 | C68 | 109.7° | 109.4° |
| C67 | C66 | H88 | 108.0° | 109.5° |
| C66 | C67 | O22 | 120.1° | 120.0° |
| C66 | C67 | N17 | 117.7° | 120.0° |
| C68 | C66 | H88 | 108.4° | 109.5° |
| C66 | C68 | C69 | 112.9° | 109.4° |
| C66 | C68 | H89 | 108.6° | 109.4° |
| C66 | C68 | H90 | 108.6° | 109.4° |
| O22 | C67 | N17 | 122.1° | 120.0° |
| C69 | C68 | H89 | 108.6° | 109.5° |
| C69 | C68 | H90 | 108.6° | 109.5° |
| C68 | C69 | O23 | 118.5° | 120.0° |
| C68 | C69 | O24 | 118.7° | 119.9° |
| H89 | C68 | H90 | 109.5° | 109.5° |
| O23 | C69 | O24 | 122.7° | 120.0° |
| C69 | O24 | H91 | 109.5° | 116.9° |
| C70 | N17 | H92 | 119.7° | 120.0° |
| N17 | C70 | C71 | 114.6° | 109.5° |
| N17 | C70 | C72 | 111.1° | 109.5° |
| N17 | C70 | H93 | 107.3° | 109.4° |
| C70 | N17 | C67 | 120.6° | 120.0° |
| H92 | N17 | C67 | 119.7° | 120.0° |
| C71 | C70 | C72 | 110.1° | 109.5° |
| C71 | C70 | H93 | 106.6° | 109.5° |
| C70 | C71 | O25 | 120.9° | 120.0° |
| C70 | C71 | N18 | 48.7° | 120.0° |
| C72 | C70 | H93 | 106.7° | 109.5° |
| C70 | C72 | C73 | 113.9° | 109.5° |
| C70 | C72 | H94 | 108.4° | 109.4° |
| C70 | C72 | H95 | 108.4° | 109.4° |
| O25 | C71 | N18 | 95.3° | 120.0° |
| C73 | C72 | H94 | 108.4° | 109.5° |
| C73 | C72 | H95 | 108.4° | 109.5° |
| C72 | C73 | C74 | 121.0° | 120.0° |
| C72 | C73 | C75 | 120.2° | 120.0° |
| H94 | C72 | H95 | 109.5° | 109.5° |
| C74 | C73 | C75 | 118.7° | 119.9° |
| C73 | C74 | C76 | 120.6° | 120.1° |
| C73 | C74 | H96 | 119.7° | 120.0° |
| C73 | C75 | C77 | 121.2° | 120.0° |
| C73 | C75 | H97 | 119.3° | 119.9° |
| C76 | C74 | H96 | 119.7° | 120.0° |
| C74 | C76 | C78 | 120.0° | 120.0° |
| C74 | C76 | H98 | 120.0° | 120.0° |
| C77 | C75 | H97 | 119.4° | 120.0° |
| C75 | C77 | C78 | 119.7° | 120.0° |
| C75 | C77 | H99 | 120.2° | 120.0° |
| C78 | C76 | H98 | 120.0° | 120.0° |
| C76 | C78 | C77 | 119.6° | 120.0° |
| C76 | C78 | H100 | 120.2° | 120.0° |
| C78 | C77 | H99 | 120.1° | 120.0° |
| C77 | C78 | H100 | 120.2° | 120.0° |
| C79 | N18 | H101 | 90.0° | 120.0° |
| N18 | C79 | C80 | 90.0° | 109.5° |
| N18 | C79 | C84 | 90.0° | 109.5° |
| N18 | C79 | H102 | 90.0° | 109.4° |
| C79 | N18 | C71 | 90.0° | 120.0° |
| H101 | N18 | C71 | 90.0° | 120.0° |
| C80 | C79 | C84 | 90.0° | 109.5° |
| C80 | C79 | H102 | 90.0° | 109.5° |
| C79 | C80 | C81 | 90.0° | 109.5° |
| C79 | C80 | H103 | 90.0° | 109.5° |
| C79 | C80 | H104 | 90.0° | 109.5° |
| C84 | C79 | H102 | 90.0° | 109.5° |
| C79 | C84 | O26 | 90.0° | 120.0° |
| C79 | C84 | N22 | 90.0° | 120.0° |
| C81 | C80 | H103 | 90.0° | 109.4° |
| C81 | C80 | H104 | 90.0° | 109.5° |
| C80 | C81 | C82 | 90.0° | 109.5° |
| C80 | C81 | H105 | 90.0° | 109.4° |
| C80 | C81 | H106 | 90.0° | 109.5° |
| H103 | C80 | H104 | 90.0° | 109.5° |
| C82 | C81 | H105 | 90.0° | 109.5° |
| C82 | C81 | H106 | 90.0° | 109.5° |
| C81 | C82 | N19 | 90.0° | 109.5° |
| C81 | C82 | H107 | 90.0° | 109.5° |
| C81 | C82 | H108 | 90.0° | 109.5° |
| H105 | C81 | H106 | 90.0° | 109.4° |
| N19 | C82 | H107 | 90.0° | 109.5° |
| N19 | C82 | H108 | 90.0° | 109.5° |
| C82 | N19 | C83 | 90.0° | 120.0° |
| C82 | N19 | H109 | 90.0° | 120.0° |
| H107 | C82 | H108 | 90.0° | 109.4° |
| C83 | N19 | H109 | 90.0° | 120.0° |
| N19 | C83 | N20 | 90.0° | 120.0° |
| N19 | C83 | N21 | 90.0° | 120.0° |
| N20 | C83 | N21 | 90.0° | 120.0° |
| C83 | N20 | H110 | 90.0° | 120.0° |
| C83 | N20 | H111 | 90.0° | 120.0° |
| C83 | N21 | H112 | 90.0° | 120.0° |
| C83 | N21 | H113 | 90.0° | 120.0° |
| H110 | N20 | H111 | 90.0° | 119.9° |
| H112 | N21 | H113 | 90.0° | 120.0° |
| O26 | C84 | N22 | 90.0° | 120.0° |
| H114 | N22 | H115 | 90.0° | 119.9° |
| H114 | N22 | C84 | 90.0° | 120.0° |
| H115 | N22 | C84 | 90.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.6° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 179.4° | 0.1° |
| O1 | C1 | N1 | C6 | 11.2° | 179.7° |
| 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 | 1.8° | 179.7° |
| C2 | C1 | N1 | C6 | 166.4° | 0.7° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 177.6° | 179.7° |
| H2 | C2 | C1 | N1 | 57.6° | 59.7° |
| H3 | C2 | C1 | N1 | 62.4° | 60.3° |
| C3 | N1 | C6 | C1 | 169.6° | 179.7° |
| N1 | C3 | C4 | C7 | 125.2° | 119.4° |
| N1 | C3 | C4 | H4 | 116.4° | 119.4° |
| N1 | C3 | C7 | H4 | 124.5° | 121.0° |
| N1 | C3 | C4 | C5 | 23.8° | 22.2° |
| N1 | C3 | C4 | H5 | 95.7° | 140.5° |
| N1 | C3 | C4 | H6 | 143.4° | 96.2° |
| C3 | N1 | C6 | C5 | 4.8° | 24.5° |
| C3 | N1 | C6 | H9 | 114.2° | 94.5° |
| C3 | N1 | C6 | H10 | 123.8° | 143.2° |
| N1 | C3 | C7 | O2 | 31.5° | 18.6° |
| N1 | C3 | C7 | N2 | 147.6° | 161.5° |
| C6 | N1 | C3 | C4 | 17.7° | 1.3° |
| C6 | N1 | C3 | C7 | 102.4° | 118.1° |
| C6 | N1 | C3 | H4 | 133.6° | 120.7° |
| N1 | C6 | C5 | C4 | 11.0° | 37.3° |
| N1 | C6 | C5 | H9 | 119.0° | 118.8° |
| N1 | C6 | C5 | H10 | 119.1° | 118.7° |
| N1 | C6 | C5 | H7 | 130.9° | 80.7° |
| N1 | C6 | C5 | H8 | 108.9° | 155.3° |
| N1 | C6 | H9 | H10 | 122.8° | 122.2° |
| C4 | C3 | C7 | H4 | 118.6° | 121.1° |
| C3 | C4 | C5 | H5 | 119.5° | 118.4° |
| C3 | C4 | C5 | H6 | 119.5° | 118.4° |
| C3 | C4 | H5 | H6 | 121.4° | 123.3° |
| C3 | C4 | C5 | C6 | 22.0° | 35.7° |
| C3 | C4 | C5 | H7 | 142.0° | 82.6° |
| C3 | C4 | C5 | H8 | 97.9° | 153.6° |
| C4 | C3 | C7 | O2 | 85.4° | 99.2° |
| C4 | C3 | N1 | C1 | 173.1° | 179.0° |
| C4 | C3 | C7 | N2 | 95.5° | 80.7° |
| C7 | C3 | C4 | C5 | 101.4° | 141.6° |
| C7 | C3 | C4 | H5 | 139.1° | 100.0° |
| C7 | C3 | C4 | H6 | 18.2° | 23.3° |
| C3 | C7 | O2 | N2 | 179.1° | 179.9° |
| C3 | C7 | N2 | C8 | 168.9° | 180.0° |
| C3 | C7 | N2 | H11 | 11.1° | 0.1° |
| C7 | C3 | N1 | C1 | 66.8° | 61.5° |
| H4 | C3 | C4 | C5 | 140.2° | 97.2° |
| H4 | C3 | C4 | H5 | 20.7° | 21.2° |
| H4 | C3 | C4 | H6 | 100.3° | 144.5° |
| H4 | C3 | C7 | O2 | 156.0° | 139.7° |
| H4 | C3 | N1 | C1 | 57.2° | 59.6° |
| H4 | C3 | C7 | N2 | 23.1° | 40.4° |
| C5 | C4 | H5 | H6 | 121.5° | 123.2° |
| C4 | C5 | C6 | H7 | 119.9° | 118.1° |
| C4 | C5 | C6 | H8 | 119.9° | 118.0° |
| C4 | C5 | H7 | H8 | 120.2° | 123.9° |
| C4 | C5 | C6 | H9 | 130.0° | 81.5° |
| C4 | C5 | C6 | H10 | 108.1° | 156.0° |
| H5 | C4 | C5 | C6 | 97.5° | 154.0° |
| H5 | C4 | C5 | H7 | 22.5° | 35.8° |
| H5 | C4 | C5 | H8 | 142.6° | 88.0° |
| H6 | C4 | C5 | C6 | 141.6° | 82.7° |
| H6 | C4 | C5 | H7 | 98.5° | 159.1° |
| H6 | C4 | C5 | H8 | 21.6° | 35.2° |
| C6 | C5 | H7 | H8 | 120.3° | 124.0° |
| C5 | C6 | H9 | H10 | 122.8° | 122.4° |
| C5 | C6 | N1 | C1 | 174.4° | 155.9° |
| H7 | C5 | C6 | H9 | 110.1° | 160.4° |
| H7 | C5 | C6 | H10 | 11.8° | 38.0° |
| H8 | C5 | C6 | H9 | 10.1° | 36.5° |
| H8 | C5 | C6 | H10 | 132.0° | 86.0° |
| H9 | C6 | N1 | C1 | 55.3° | 85.2° |
| H10 | C6 | N1 | C1 | 66.6° | 37.1° |
| O2 | C7 | N2 | C8 | 10.2° | 0.1° |
| O2 | C7 | N2 | H11 | 169.8° | 180.0° |
| C8 | N2 | H11 | C7 | 180.0° | 180.0° |
| N2 | C8 | C9 | C18 | 126.8° | 120.0° |
| N2 | C8 | C9 | H12 | 117.9° | 120.0° |
| N2 | C8 | C18 | H12 | 119.2° | 120.0° |
| N2 | C8 | C9 | C10 | 57.6° | 65.0° |
| N2 | C8 | C9 | H13 | 62.9° | 175.0° |
| N2 | C8 | C9 | H14 | 178.1° | 55.0° |
| N2 | C8 | C18 | O3 | 151.7° | 0.0° |
| N2 | C8 | C18 | N4 | 27.8° | 180.0° |
| H11 | N2 | C8 | C9 | 9.0° | 95.0° |
| H11 | N2 | C8 | C18 | 115.0° | 25.0° |
| H11 | N2 | C8 | H12 | 126.1° | 145.0° |
| C9 | C8 | C18 | H12 | 114.9° | 120.0° |
| C8 | C9 | C10 | H13 | 120.5° | 120.0° |
| C8 | C9 | C10 | H14 | 120.5° | 119.9° |
| C8 | C9 | H13 | H14 | 118.5° | 120.0° |
| C8 | C9 | C10 | C11 | 84.3° | 94.9° |
| C8 | C9 | C10 | C17 | 93.3° | 84.8° |
| C9 | C8 | C18 | O3 | 82.3° | 120.0° |
| C9 | C8 | N2 | C7 | 171.0° | 85.0° |
| C9 | C8 | C18 | N4 | 98.1° | 60.0° |
| C18 | C8 | C9 | C10 | 69.2° | 175.0° |
| C18 | C8 | C9 | H13 | 170.2° | 55.0° |
| C18 | C8 | C9 | H14 | 51.2° | 65.0° |
| C8 | C18 | O3 | N4 | 179.5° | 179.9° |
| C8 | C18 | N4 | C19 | 175.8° | 180.0° |
| C8 | C18 | N4 | H21 | 4.2° | 0.0° |
| C18 | C8 | N2 | C7 | 65.0° | 155.0° |
| H12 | C8 | C9 | C10 | 175.4° | 55.0° |
| H12 | C8 | C9 | H13 | 54.9° | 65.0° |
| H12 | C8 | C9 | H14 | 64.1° | 175.0° |
| H12 | C8 | C18 | O3 | 32.6° | 120.0° |
| H12 | C8 | N2 | C7 | 53.9° | 35.0° |
| H12 | C8 | C18 | N4 | 147.0° | 60.0° |
| C10 | C9 | H13 | H14 | 118.5° | 120.0° |
| C9 | C10 | C11 | C17 | 178.1° | 179.7° |
| C9 | C10 | C11 | N3 | 179.6° | 180.0° |
| C9 | C10 | C11 | H15 | 0.4° | 0.1° |
| C9 | C10 | C17 | C12 | 180.0° | 179.9° |
| C9 | C10 | C17 | C16 | 2.1° | 0.7° |
| H13 | C9 | C10 | C11 | 36.2° | 145.0° |
| H13 | C9 | C10 | C17 | 146.2° | 35.2° |
| H14 | C9 | C10 | C11 | 155.2° | 25.0° |
| H14 | C9 | C10 | C17 | 27.1° | 155.3° |
| C10 | C11 | N3 | H15 | 180.0° | 179.9° |
| C10 | C11 | N3 | C12 | 0.6° | 0.0° |
| C10 | C11 | N3 | H16 | 179.4° | 180.0° |
| C11 | C10 | C17 | C12 | 1.9° | 0.4° |
| C11 | C10 | C17 | C16 | 179.9° | 179.6° |
| C17 | C10 | C11 | N3 | 1.5° | 0.2° |
| C17 | C10 | C11 | H15 | 178.5° | 179.8° |
| C10 | C17 | C12 | N3 | 1.6° | 0.4° |
| C10 | C17 | C12 | C13 | 179.4° | 179.8° |
| C10 | C17 | C12 | C16 | 178.3° | 179.4° |
| C10 | C17 | C16 | C15 | 178.8° | 179.7° |
| C10 | C17 | C16 | H20 | 1.3° | 0.6° |
| C11 | N3 | C12 | H16 | 180.0° | 180.0° |
| C11 | N3 | C12 | C13 | 178.2° | 180.0° |
| C11 | N3 | C12 | C17 | 0.7° | 0.2° |
| H15 | C11 | N3 | C12 | 179.4° | 180.0° |
| H15 | C11 | N3 | H16 | 0.6° | 0.0° |
| N3 | C12 | C13 | C17 | 177.2° | 179.8° |
| N3 | C12 | C13 | C14 | 179.9° | 180.0° |
| N3 | C12 | C13 | H17 | 0.1° | 0.0° |
| N3 | C12 | C17 | C16 | 179.9° | 179.7° |
| H16 | N3 | C12 | C13 | 1.8° | 0.0° |
| H16 | N3 | C12 | C17 | 179.3° | 179.8° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.2° | 0.0° |
| C12 | C13 | C14 | H18 | 177.8° | 180.0° |
| C13 | C12 | C17 | C16 | 2.3° | 0.5° |
| C17 | C12 | C13 | C14 | 2.9° | 0.2° |
| C17 | C12 | C13 | H17 | 177.1° | 179.8° |
| C12 | C17 | C16 | C15 | 1.0° | 0.5° |
| C12 | C17 | C16 | H20 | 179.0° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H19 | 179.1° | 180.0° |
| H17 | C13 | C14 | C15 | 177.8° | 180.0° |
| H17 | C13 | C14 | H18 | 2.2° | 0.1° |
| C14 | C15 | C16 | H19 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | H20 | 179.7° | 179.9° |
| H18 | C14 | C15 | C16 | 179.0° | 179.9° |
| H18 | C14 | C15 | H19 | 1.0° | 0.0° |
| C15 | C16 | C17 | H20 | 180.0° | 179.8° |
| H19 | C15 | C16 | C17 | 179.7° | 179.8° |
| H19 | C15 | C16 | H20 | 0.3° | 0.0° |
| O3 | C18 | N4 | C19 | 4.6° | 0.0° |
| O3 | C18 | N4 | H21 | 175.4° | 180.0° |
| C19 | N4 | H21 | C18 | 180.0° | 180.0° |
| N4 | C19 | C20 | C29 | 123.4° | 120.0° |
| N4 | C19 | C20 | H22 | 119.3° | 119.9° |
| N4 | C19 | C29 | H22 | 119.3° | 120.0° |
| N4 | C19 | C20 | C21 | 54.7° | 64.9° |
| N4 | C19 | C20 | H23 | 66.0° | 175.0° |
| N4 | C19 | C20 | H24 | 175.3° | 55.0° |
| N4 | C19 | C29 | O4 | 152.3° | 0.0° |
| N4 | C19 | C29 | N6 | 20.5° | 180.0° |
| H21 | N4 | C19 | C20 | 15.5° | 95.0° |
| H21 | N4 | C19 | C29 | 107.1° | 25.0° |
| H21 | N4 | C19 | H22 | 134.2° | 145.0° |
| C20 | C19 | C29 | H22 | 117.2° | 120.0° |
| C19 | C20 | C21 | H23 | 120.7° | 120.0° |
| C19 | C20 | C21 | H24 | 120.7° | 119.9° |
| C19 | C20 | H23 | H24 | 117.9° | 120.0° |
| C19 | C20 | C21 | C22 | 88.1° | 95.0° |
| C19 | C20 | C21 | C28 | 93.0° | 84.8° |
| C20 | C19 | C29 | O4 | 84.2° | 120.0° |
| C20 | C19 | N4 | C18 | 164.5° | 85.0° |
| C20 | C19 | C29 | N6 | 103.0° | 60.0° |
| C29 | C19 | C20 | C21 | 68.7° | 175.0° |
| C29 | C19 | C20 | H23 | 170.6° | 55.0° |
| C29 | C19 | C20 | H24 | 51.9° | 65.0° |
| C19 | C29 | O4 | N6 | 172.5° | 180.0° |
| C19 | C29 | N6 | C30 | 178.5° | 180.0° |
| C19 | C29 | N6 | H31 | 1.6° | 0.0° |
| C29 | C19 | N4 | C18 | 72.9° | 155.0° |
| H22 | C19 | C20 | C21 | 174.0° | 55.0° |
| H22 | C19 | C20 | H23 | 53.3° | 65.0° |
| H22 | C19 | C20 | H24 | 65.4° | 174.9° |
| H22 | C19 | C29 | O4 | 33.0° | 120.0° |
| H22 | C19 | N4 | C18 | 45.8° | 35.0° |
| H22 | C19 | C29 | N6 | 139.8° | 60.0° |
| C21 | C20 | H23 | H24 | 117.9° | 120.0° |
| C20 | C21 | C22 | C28 | 179.1° | 179.8° |
| C20 | C21 | C22 | N5 | 179.2° | 180.0° |
| C20 | C21 | C22 | H25 | 0.8° | 0.0° |
| C20 | C21 | C28 | C23 | 179.9° | 179.9° |
| C20 | C21 | C28 | C27 | 1.2° | 0.7° |
| H23 | C20 | C21 | C22 | 151.2° | 145.0° |
| H23 | C20 | C21 | C28 | 27.7° | 35.2° |
| H24 | C20 | C21 | C22 | 32.5° | 24.9° |
| H24 | C20 | C21 | C28 | 146.3° | 155.3° |
| C21 | C22 | N5 | H25 | 180.0° | 180.0° |
| C21 | C22 | N5 | C23 | 1.9° | 0.0° |
| C21 | C22 | N5 | H26 | 178.1° | 180.0° |
| C22 | C21 | C28 | C23 | 1.0° | 0.3° |
| C22 | C21 | C28 | C27 | 179.7° | 179.5° |
| C28 | C21 | C22 | N5 | 1.7° | 0.2° |
| C28 | C21 | C22 | H25 | 178.3° | 179.8° |
| C21 | C28 | C23 | N5 | 0.1° | 0.3° |
| C21 | C28 | C23 | C24 | 179.9° | 179.8° |
| C21 | C28 | C23 | C27 | 179.0° | 179.3° |
| C21 | C28 | C27 | C26 | 179.2° | 179.7° |
| C21 | C28 | C27 | H30 | 0.7° | 0.6° |
| C22 | N5 | C23 | H26 | 180.0° | 180.0° |
| C22 | N5 | C23 | C24 | 179.1° | 180.0° |
| C22 | N5 | C23 | C28 | 1.2° | 0.2° |
| H25 | C22 | N5 | C23 | 178.1° | 180.0° |
| H25 | C22 | N5 | H26 | 1.9° | 0.0° |
| N5 | C23 | C24 | C28 | 179.6° | 179.8° |
| N5 | C23 | C24 | C25 | 178.7° | 180.0° |
| N5 | C23 | C24 | H27 | 1.3° | 0.0° |
| N5 | C23 | C28 | C27 | 178.8° | 179.7° |
| H26 | N5 | C23 | C24 | 0.9° | 0.1° |
| H26 | N5 | C23 | C28 | 178.8° | 179.7° |
| C23 | C24 | C25 | H27 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.0° |
| C23 | C24 | C25 | H28 | 179.2° | 180.0° |
| C24 | C23 | C28 | C27 | 0.9° | 0.5° |
| C28 | C23 | C24 | C25 | 1.0° | 0.2° |
| C28 | C23 | C24 | H27 | 179.0° | 179.8° |
| C23 | C28 | C27 | C26 | 0.6° | 0.6° |
| C23 | C28 | C27 | H30 | 179.4° | 179.7° |
| C24 | C25 | C26 | H28 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.6° | 0.0° |
| C24 | C25 | C26 | H29 | 179.4° | 180.0° |
| H27 | C24 | C25 | C26 | 179.2° | 180.0° |
| H27 | C24 | C25 | H28 | 0.8° | 0.0° |
| C25 | C26 | C27 | H29 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.5° | 0.4° |
| C25 | C26 | C27 | H30 | 179.5° | 179.9° |
| H28 | C25 | C26 | C27 | 179.4° | 179.9° |
| H28 | C25 | C26 | H29 | 0.6° | 0.0° |
| C26 | C27 | C28 | H30 | 180.0° | 179.7° |
| H29 | C26 | C27 | C28 | 179.5° | 179.7° |
| H29 | C26 | C27 | H30 | 0.5° | 0.0° |
| O4 | C29 | N6 | C30 | 5.8° | 0.1° |
| O4 | C29 | N6 | H31 | 174.2° | 180.0° |
| C30 | N6 | H31 | C29 | 180.0° | 180.0° |
| N6 | C30 | C31 | C32 | 124.3° | 119.9° |
| N6 | C30 | C31 | H32 | 119.0° | 120.0° |
| N6 | C30 | C32 | H32 | 118.7° | 120.0° |
| N6 | C30 | C31 | O5 | 166.3° | 0.1° |
| N6 | C30 | C32 | C33 | 65.2° | 65.0° |
| N6 | C30 | C32 | H33 | 174.4° | 175.0° |
| N6 | C30 | C32 | H34 | 55.3° | 55.0° |
| N6 | C30 | C31 | N7 | 15.0° | 180.0° |
| H31 | N6 | C30 | C31 | 106.1° | 25.0° |
| H31 | N6 | C30 | C32 | 16.9° | 95.0° |
| H31 | N6 | C30 | H32 | 135.2° | 145.0° |
| C31 | C30 | C32 | H32 | 116.6° | 120.0° |
| C30 | C31 | O5 | N7 | 178.7° | 179.9° |
| C31 | C30 | C32 | C33 | 170.1° | 175.0° |
| C31 | C30 | C32 | H33 | 49.7° | 55.0° |
| C31 | C30 | C32 | H34 | 69.4° | 65.0° |
| C30 | C31 | N7 | C35 | 177.8° | 180.0° |
| C30 | C31 | N7 | H38 | 2.2° | 0.1° |
| C31 | C30 | N6 | C29 | 73.9° | 155.0° |
| C32 | C30 | C31 | O5 | 69.4° | 120.0° |
| C30 | C32 | C33 | H33 | 120.4° | 120.0° |
| C30 | C32 | C33 | H34 | 120.4° | 120.1° |
| C30 | C32 | H33 | H34 | 118.7° | 120.1° |
| C30 | C32 | C33 | C34 | 173.1° | 180.0° |
| C30 | C32 | C33 | H35 | 66.4° | 60.0° |
| C30 | C32 | C33 | H36 | 52.6° | 59.9° |
| C32 | C30 | N6 | C29 | 163.1° | 85.1° |
| C32 | C30 | C31 | N7 | 109.3° | 60.1° |
| H32 | C30 | C31 | O5 | 47.2° | 120.0° |
| H32 | C30 | C32 | C33 | 53.5° | 55.0° |
| H32 | C30 | C32 | H33 | 66.9° | 65.0° |
| H32 | C30 | C32 | H34 | 174.0° | 175.0° |
| H32 | C30 | N6 | C29 | 44.7° | 35.0° |
| H32 | C30 | C31 | N7 | 134.0° | 60.0° |
| O5 | C31 | N7 | C35 | 3.5° | 0.0° |
| O5 | C31 | N7 | H38 | 176.5° | 180.0° |
| C33 | C32 | H33 | H34 | 118.7° | 120.0° |
| C32 | C33 | C34 | H35 | 120.6° | 120.0° |
| C32 | C33 | C34 | H36 | 120.5° | 120.0° |
| C32 | C33 | H35 | H36 | 118.4° | 120.0° |
| C32 | C33 | C34 | O6 | 4.2° | 0.0° |
| C32 | C33 | C34 | O7 | 178.2° | 180.0° |
| H33 | C32 | C33 | C34 | 52.7° | 60.0° |
| H33 | C32 | C33 | H35 | 173.2° | 180.0° |
| H33 | C32 | C33 | H36 | 67.8° | 60.0° |
| H34 | C32 | C33 | C34 | 66.5° | 59.9° |
| H34 | C32 | C33 | H35 | 54.0° | 60.0° |
| H34 | C32 | C33 | H36 | 173.0° | 180.0° |
| C34 | C33 | H35 | H36 | 118.4° | 120.0° |
| C33 | C34 | O6 | O7 | 177.4° | 179.9° |
| C33 | C34 | O7 | H37 | 177.5° | 180.0° |
| H35 | C33 | C34 | O6 | 116.3° | 120.0° |
| H35 | C33 | C34 | O7 | 61.3° | 60.0° |
| H36 | C33 | C34 | O6 | 124.7° | 120.0° |
| H36 | C33 | C34 | O7 | 57.7° | 60.0° |
| O6 | C34 | O7 | H37 | 0.0° | 0.0° |
| C35 | N7 | H38 | C31 | 180.0° | 179.9° |
| N7 | C35 | C36 | C37 | 125.5° | 120.0° |
| N7 | C35 | C36 | H39 | 119.3° | 120.0° |
| N7 | C35 | C37 | H39 | 118.0° | 120.0° |
| N7 | C35 | C36 | O8 | 156.7° | 0.0° |
| N7 | C35 | C37 | S1 | 53.1° | 65.0° |
| N7 | C35 | C37 | H40 | 173.5° | 175.0° |
| N7 | C35 | C37 | H41 | 67.3° | 55.0° |
| N7 | C35 | C36 | N8 | 22.5° | 180.0° |
| H38 | N7 | C35 | C36 | 116.1° | 25.0° |
| H38 | N7 | C35 | C37 | 7.5° | 95.0° |
| H38 | N7 | C35 | H39 | 125.0° | 145.0° |
| C36 | C35 | C37 | H39 | 115.3° | 120.0° |
| C35 | C36 | O8 | N8 | 179.1° | 180.0° |
| C36 | C35 | C37 | S1 | 179.8° | 175.0° |
| C36 | C35 | C37 | H40 | 59.8° | 55.0° |
| C36 | C35 | C37 | H41 | 59.4° | 65.0° |
| C35 | C36 | N8 | C38 | 179.4° | 175.0° |
| C35 | C36 | N8 | H43 | 0.6° | 5.0° |
| C36 | C35 | N7 | C31 | 63.9° | 155.0° |
| C37 | C35 | C36 | O8 | 77.8° | 120.0° |
| C35 | C37 | S1 | H40 | 120.4° | 120.0° |
| C35 | C37 | S1 | H41 | 120.4° | 120.0° |
| C35 | C37 | H40 | H41 | 118.8° | 120.0° |
| C35 | C37 | S1 | H42 | 180.0° | 180.0° |
| C37 | C35 | N7 | C31 | 172.5° | 85.0° |
| C37 | C35 | C36 | N8 | 103.1° | 60.0° |
| H39 | C35 | C36 | O8 | 37.4° | 120.0° |
| H39 | C35 | C37 | S1 | 64.9° | 55.0° |
| H39 | C35 | C37 | H40 | 55.5° | 65.0° |
| H39 | C35 | C37 | H41 | 174.7° | 175.0° |
| H39 | C35 | N7 | C31 | 55.0° | 35.0° |
| H39 | C35 | C36 | N8 | 141.8° | 60.0° |
| O8 | C36 | N8 | C38 | 1.4° | 5.1° |
| O8 | C36 | N8 | H43 | 178.5° | 174.9° |
| S1 | C37 | H40 | H41 | 118.8° | 120.0° |
| H40 | C37 | S1 | H42 | 59.6° | 60.1° |
| H41 | C37 | S1 | H42 | 59.6° | 60.0° |
| C38 | N8 | H43 | C36 | 180.0° | 180.0° |
| N8 | C38 | C39 | C43 | 122.0° | 119.9° |
| N8 | C38 | C39 | H44 | 120.2° | 120.1° |
| N8 | C38 | C43 | H44 | 118.6° | 120.0° |
| N8 | C38 | C39 | C40 | 174.3° | 53.3° |
| N8 | C38 | C39 | H45 | 53.7° | 66.7° |
| N8 | C38 | C39 | H46 | 65.2° | 173.4° |
| N8 | C38 | C43 | O9 | 125.6° | 0.0° |
| N8 | C38 | C43 | N9 | 54.3° | 180.0° |
| H43 | N8 | C38 | C39 | 3.9° | 97.6° |
| H43 | N8 | C38 | C43 | 118.6° | 22.3° |
| H43 | N8 | C38 | H44 | 123.6° | 142.3° |
| C39 | C38 | C43 | H44 | 118.1° | 120.0° |
| C38 | C39 | C40 | H45 | 120.6° | 120.0° |
| C38 | C39 | C40 | H46 | 120.6° | 120.1° |
| C38 | C39 | H45 | H46 | 118.4° | 120.0° |
| C38 | C39 | C40 | C41 | 173.5° | 172.4° |
| C38 | C39 | C40 | C42 | 61.7° | 67.5° |
| C38 | C39 | C40 | H47 | 56.9° | 52.5° |
| C39 | C38 | C43 | O9 | 111.0° | 120.0° |
| C39 | C38 | N8 | C36 | 176.1° | 82.4° |
| C39 | C38 | C43 | N9 | 69.0° | 60.0° |
| C43 | C38 | C39 | C40 | 52.3° | 66.6° |
| C43 | C38 | C39 | H45 | 68.3° | 173.4° |
| C43 | C38 | C39 | H46 | 172.8° | 53.4° |
| C38 | C43 | O9 | N9 | 179.9° | 180.0° |
| C38 | C43 | N9 | C44 | 175.7° | 180.0° |
| C38 | C43 | N9 | H54 | 4.3° | 0.0° |
| C43 | C38 | N8 | C36 | 61.4° | 157.7° |
| H44 | C38 | C39 | C40 | 65.6° | 173.4° |
| H44 | C38 | C39 | H45 | 173.9° | 53.4° |
| H44 | C38 | C39 | H46 | 54.9° | 66.6° |
| H44 | C38 | C43 | O9 | 7.1° | 120.0° |
| H44 | C38 | N8 | C36 | 56.4° | 37.7° |
| H44 | C38 | C43 | N9 | 172.9° | 60.0° |
| C40 | C39 | H45 | H46 | 118.3° | 120.0° |
| C39 | C40 | C41 | C42 | 126.7° | 120.0° |
| C39 | C40 | C41 | H47 | 116.7° | 119.9° |
| C39 | C40 | C42 | H47 | 118.7° | 120.0° |
| C39 | C40 | C41 | H48 | 180.0° | 60.0° |
| C39 | C40 | C41 | H49 | 60.0° | 180.0° |
| C39 | C40 | C41 | H50 | 60.0° | 60.0° |
| C39 | C40 | C42 | H51 | 180.0° | 46.9° |
| C39 | C40 | C42 | H52 | 60.0° | 73.1° |
| C39 | C40 | C42 | H53 | 60.0° | 166.9° |
| H45 | C39 | C40 | C41 | 53.0° | 52.5° |
| H45 | C39 | C40 | C42 | 177.7° | 172.5° |
| H45 | C39 | C40 | H47 | 63.6° | 67.5° |
| H46 | C39 | C40 | C41 | 65.9° | 67.5° |
| H46 | C39 | C40 | C42 | 58.8° | 52.6° |
| H46 | C39 | C40 | H47 | 177.5° | 172.6° |
| C41 | C40 | C42 | H47 | 116.6° | 120.0° |
| C40 | C41 | H48 | H49 | 120.0° | 120.0° |
| C40 | C41 | H48 | H50 | 120.0° | 120.0° |
| C40 | C41 | H49 | H50 | 120.0° | 120.1° |
| C41 | C40 | C42 | H51 | 55.3° | 73.1° |
| C41 | C40 | C42 | H52 | 64.7° | 166.9° |
| C41 | C40 | C42 | H53 | 175.3° | 46.9° |
| C42 | C40 | C41 | H48 | 53.3° | 60.0° |
| C42 | C40 | C41 | H49 | 173.3° | 60.0° |
| C42 | C40 | C41 | H50 | 66.7° | 180.0° |
| C40 | C42 | H51 | H52 | 120.0° | 120.0° |
| C40 | C42 | H51 | H53 | 120.0° | 120.0° |
| C40 | C42 | H52 | H53 | 120.0° | 120.0° |
| H47 | C40 | C41 | H48 | 63.3° | 179.9° |
| H47 | C40 | C41 | H49 | 56.6° | 60.1° |
| H47 | C40 | C41 | H50 | 176.7° | 60.0° |
| H47 | C40 | C42 | H51 | 61.3° | 166.9° |
| H47 | C40 | C42 | H52 | 178.7° | 46.9° |
| H47 | C40 | C42 | H53 | 58.7° | 73.1° |
| H48 | C41 | H49 | H50 | 120.0° | 119.9° |
| H51 | C42 | H52 | H53 | 120.0° | 120.0° |
| O9 | C43 | N9 | C44 | 4.4° | 0.0° |
| O9 | C43 | N9 | H54 | 175.6° | 180.0° |
| C44 | N9 | H54 | C43 | 180.0° | 180.0° |
| N9 | C44 | C45 | C46 | 122.5° | 120.0° |
| N9 | C44 | C45 | H55 | 119.9° | 120.0° |
| N9 | C44 | C46 | H55 | 120.4° | 120.0° |
| N9 | C44 | C45 | O10 | 142.0° | 0.0° |
| N9 | C44 | C46 | O11 | 66.2° | 65.0° |
| N9 | C44 | C46 | H56 | 173.4° | 55.0° |
| N9 | C44 | C46 | H57 | 54.2° | 175.0° |
| N9 | C44 | C45 | N10 | 39.7° | 180.0° |
| H54 | N9 | C44 | C45 | 114.1° | 25.0° |
| H54 | N9 | C44 | C46 | 6.7° | 95.0° |
| H54 | N9 | C44 | H55 | 126.5° | 145.1° |
| C45 | C44 | C46 | H55 | 117.9° | 120.0° |
| C44 | C45 | O10 | N10 | 178.3° | 180.0° |
| C45 | C44 | C46 | O11 | 172.1° | 55.0° |
| C45 | C44 | C46 | H56 | 51.7° | 175.0° |
| C45 | C44 | C46 | H57 | 67.5° | 65.0° |
| C44 | C45 | N10 | C47 | 179.5° | 180.0° |
| C44 | C45 | N10 | H59 | 0.5° | 0.0° |
| C45 | C44 | N9 | C43 | 66.0° | 155.0° |
| C46 | C44 | C45 | O10 | 95.6° | 120.0° |
| C44 | C46 | O11 | H56 | 120.4° | 120.0° |
| C44 | C46 | O11 | H57 | 120.4° | 120.0° |
| C44 | C46 | H56 | H57 | 118.7° | 120.0° |
| C44 | C46 | O11 | H58 | 180.0° | 179.9° |
| C46 | C44 | N9 | C43 | 173.3° | 85.0° |
| C46 | C44 | C45 | N10 | 82.8° | 60.0° |
| H55 | C44 | C45 | O10 | 22.1° | 120.0° |
| H55 | C44 | C46 | O11 | 54.2° | 175.0° |
| H55 | C44 | C46 | H56 | 66.2° | 65.0° |
| H55 | C44 | C46 | H57 | 174.6° | 55.0° |
| H55 | C44 | N9 | C43 | 53.5° | 34.9° |
| H55 | C44 | C45 | N10 | 159.5° | 60.0° |
| O10 | C45 | N10 | C47 | 2.2° | 0.0° |
| O10 | C45 | N10 | H59 | 177.8° | 180.0° |
| O11 | C46 | H56 | H57 | 118.7° | 120.0° |
| H56 | C46 | O11 | H58 | 59.6° | 60.0° |
| H57 | C46 | O11 | H58 | 59.6° | 59.9° |
| C47 | N10 | H59 | C45 | 180.0° | 179.9° |
| N10 | C47 | C48 | C49 | 123.6° | 120.0° |
| N10 | C47 | C48 | H60 | 119.2° | 120.0° |
| N10 | C47 | C49 | H60 | 117.5° | 120.0° |
| N10 | C47 | C48 | O12 | 137.3° | 0.0° |
| N10 | C47 | C49 | C50 | 67.5° | 65.0° |
| N10 | C47 | C49 | H61 | 172.5° | 175.0° |
| N10 | C47 | C49 | H62 | 52.5° | 55.0° |
| N10 | C47 | C48 | N12 | 41.4° | 180.0° |
| H59 | N10 | C47 | C48 | 114.4° | 25.1° |
| H59 | N10 | C47 | C49 | 9.4° | 94.9° |
| H59 | N10 | C47 | H60 | 126.6° | 145.0° |
| C48 | C47 | C49 | H60 | 117.5° | 120.0° |
| C47 | C48 | O12 | N12 | 178.6° | 180.0° |
| C48 | C47 | C49 | C50 | 167.5° | 175.0° |
| C48 | C47 | C49 | H61 | 47.6° | 55.0° |
| C48 | C47 | C49 | H62 | 72.5° | 65.0° |
| C47 | C48 | N12 | C52 | 176.8° | 180.0° |
| C47 | C48 | N12 | H67 | 3.2° | 0.0° |
| C48 | C47 | N10 | C45 | 65.6° | 155.0° |
| C49 | C47 | C48 | O12 | 99.1° | 119.9° |
| C47 | C49 | C50 | H61 | 119.9° | 120.0° |
| C47 | C49 | C50 | H62 | 120.0° | 120.1° |
| C47 | C49 | H61 | H62 | 120.1° | 120.1° |
| C47 | C49 | C50 | C51 | 179.3° | 179.9° |
| C47 | C49 | C50 | H63 | 58.9° | 60.0° |
| C47 | C49 | C50 | H64 | 60.4° | 60.0° |
| C49 | C47 | N10 | C45 | 170.6° | 85.0° |
| C49 | C47 | C48 | N12 | 82.2° | 60.0° |
| H60 | C47 | C48 | O12 | 18.1° | 120.0° |
| H60 | C47 | C49 | C50 | 50.1° | 55.0° |
| H60 | C47 | C49 | H61 | 69.9° | 65.0° |
| H60 | C47 | C49 | H62 | 170.0° | 175.0° |
| H60 | C47 | N10 | C45 | 53.4° | 35.0° |
| H60 | C47 | C48 | N12 | 160.6° | 60.0° |
| O12 | C48 | N12 | C52 | 1.9° | 0.0° |
| O12 | C48 | N12 | H67 | 178.1° | 179.9° |
| C50 | C49 | H61 | H62 | 120.1° | 120.0° |
| C49 | C50 | C51 | H63 | 120.4° | 120.0° |
| C49 | C50 | C51 | H64 | 120.4° | 119.9° |
| C49 | C50 | H63 | H64 | 118.9° | 120.0° |
| C49 | C50 | C51 | O13 | 39.5° | 0.0° |
| C49 | C50 | C51 | N11 | 141.3° | 180.0° |
| H61 | C49 | C50 | C51 | 60.8° | 60.0° |
| H61 | C49 | C50 | H63 | 178.8° | 180.0° |
| H61 | C49 | C50 | H64 | 59.6° | 60.0° |
| H62 | C49 | C50 | C51 | 59.3° | 60.0° |
| H62 | C49 | C50 | H63 | 61.1° | 60.0° |
| H62 | C49 | C50 | H64 | 179.7° | 179.9° |
| C51 | C50 | H63 | H64 | 118.9° | 120.0° |
| C50 | C51 | O13 | N11 | 179.1° | 180.0° |
| C50 | C51 | N11 | H65 | 179.2° | 0.0° |
| C50 | C51 | N11 | H66 | 0.8° | 180.0° |
| H63 | C50 | C51 | O13 | 80.8° | 120.0° |
| H63 | C50 | C51 | N11 | 98.4° | 60.0° |
| H64 | C50 | C51 | O13 | 159.9° | 120.0° |
| H64 | C50 | C51 | N11 | 20.9° | 60.1° |
| O13 | C51 | N11 | H65 | 0.0° | 180.0° |
| O13 | C51 | N11 | H66 | 180.0° | 0.0° |
| C51 | N11 | H65 | H66 | 180.0° | 180.0° |
| C52 | N12 | H67 | C48 | 180.0° | 180.0° |
| N12 | C52 | C53 | C54 | 123.0° | 120.0° |
| N12 | C52 | C53 | H68 | 118.5° | 120.0° |
| N12 | C52 | C54 | H68 | 119.4° | 120.0° |
| N12 | C52 | C53 | H69 | 180.0° | 60.0° |
| N12 | C52 | C53 | H70 | 60.0° | 180.0° |
| N12 | C52 | C53 | H71 | 60.0° | 59.9° |
| N12 | C52 | C54 | O14 | 135.8° | 0.0° |
| N12 | C52 | C54 | N13 | 42.5° | 180.0° |
| H67 | N12 | C52 | C53 | 7.7° | 95.0° |
| H67 | N12 | C52 | C54 | 115.5° | 25.0° |
| H67 | N12 | C52 | H68 | 125.6° | 145.0° |
| C53 | C52 | C54 | H68 | 118.2° | 120.0° |
| C52 | C53 | H69 | H70 | 120.0° | 120.1° |
| C52 | C53 | H69 | H71 | 120.0° | 119.9° |
| C52 | C53 | H70 | H71 | 120.0° | 120.0° |
| C53 | C52 | C54 | O14 | 101.8° | 120.0° |
| C53 | C52 | N12 | C48 | 172.3° | 85.0° |
| C53 | C52 | C54 | N13 | 79.9° | 60.0° |
| C54 | C52 | C53 | H69 | 57.0° | 179.9° |
| C54 | C52 | C53 | H70 | 63.0° | 60.0° |
| C54 | C52 | C53 | H71 | 177.0° | 60.0° |
| C52 | C54 | O14 | N13 | 178.2° | 180.0° |
| C52 | C54 | N13 | C55 | 178.5° | 175.0° |
| C52 | C54 | N13 | H72 | 1.5° | 5.0° |
| C54 | C52 | N12 | C48 | 64.6° | 155.0° |
| H68 | C52 | C53 | H69 | 61.4° | 60.1° |
| H68 | C52 | C53 | H70 | 178.5° | 60.0° |
| H68 | C52 | C53 | H71 | 58.6° | 179.9° |
| H68 | C52 | C54 | O14 | 16.4° | 120.0° |
| H68 | C52 | N12 | C48 | 54.4° | 35.0° |
| H68 | C52 | C54 | N13 | 161.9° | 60.0° |
| H69 | C53 | H70 | H71 | 120.0° | 120.0° |
| O14 | C54 | N13 | C55 | 3.3° | 5.0° |
| O14 | C54 | N13 | H72 | 176.7° | 175.0° |
| C55 | N13 | H72 | C54 | 180.0° | 179.9° |
| N13 | C55 | C56 | C57 | 123.7° | 120.0° |
| N13 | C55 | C56 | H73 | 119.0° | 120.0° |
| N13 | C55 | C57 | H73 | 117.9° | 119.9° |
| N13 | C55 | C56 | O15 | 142.9° | 0.1° |
| N13 | C55 | C57 | C58 | 169.9° | 65.8° |
| N13 | C55 | C57 | H74 | 69.7° | 174.2° |
| N13 | C55 | C57 | H75 | 49.4° | 54.3° |
| N13 | C55 | C56 | N14 | 32.5° | 180.0° |
| H72 | N13 | C55 | C56 | 116.6° | 92.1° |
| H72 | N13 | C55 | C57 | 7.4° | 27.9° |
| H72 | N13 | C55 | H73 | 125.0° | 147.8° |
| C56 | C55 | C57 | H73 | 117.1° | 120.1° |
| C55 | C56 | O15 | N14 | 175.1° | 180.0° |
| C56 | C55 | C57 | C58 | 65.1° | 174.2° |
| C56 | C55 | C57 | H74 | 55.3° | 54.2° |
| C56 | C55 | C57 | H75 | 174.4° | 65.7° |
| C55 | C56 | N14 | C59 | 177.6° | 175.0° |
| C55 | C56 | N14 | H77 | 2.4° | 5.1° |
| C56 | C55 | N13 | C54 | 63.5° | 87.9° |
| C57 | C55 | C56 | O15 | 93.3° | 120.0° |
| C55 | C57 | C58 | H74 | 120.4° | 120.0° |
| C55 | C57 | C58 | H75 | 120.5° | 120.0° |
| C55 | C57 | H74 | H75 | 118.6° | 119.9° |
| C55 | C57 | C58 | O16 | 65.3° | 5.6° |
| C55 | C57 | C58 | O17 | 111.1° | 174.4° |
| C57 | C55 | N13 | C54 | 172.5° | 152.1° |
| C57 | C55 | C56 | N14 | 91.2° | 60.0° |
| H73 | C55 | C56 | O15 | 23.9° | 120.0° |
| H73 | C55 | C57 | C58 | 52.0° | 54.2° |
| H73 | C55 | C57 | H74 | 172.4° | 65.8° |
| H73 | C55 | C57 | H75 | 68.5° | 174.2° |
| H73 | C55 | N13 | C54 | 55.0° | 32.2° |
| H73 | C55 | C56 | N14 | 151.5° | 60.0° |
| O15 | C56 | N14 | C59 | 2.2° | 5.1° |
| O15 | C56 | N14 | H77 | 177.8° | 174.9° |
| C58 | C57 | H74 | H75 | 118.6° | 120.0° |
| C57 | C58 | O16 | O17 | 176.3° | 180.0° |
| C57 | C58 | O17 | H76 | 176.3° | 180.0° |
| H74 | C57 | C58 | O16 | 174.2° | 114.4° |
| H74 | C57 | C58 | O17 | 9.4° | 65.6° |
| H75 | C57 | C58 | O16 | 55.1° | 125.6° |
| H75 | C57 | C58 | O17 | 128.4° | 54.4° |
| O16 | C58 | O17 | H76 | 0.0° | 0.0° |
| C59 | N14 | H77 | C56 | 180.0° | 179.9° |
| N14 | C59 | C60 | C61 | 120.5° | 120.0° |
| N14 | C59 | C60 | H78 | 121.0° | 120.0° |
| N14 | C59 | C61 | H78 | 120.9° | 120.0° |
| N14 | C59 | C60 | O18 | 148.1° | 0.0° |
| N14 | C59 | C61 | C62 | 78.2° | 65.8° |
| N14 | C59 | C61 | H79 | 161.3° | 174.1° |
| N14 | C59 | C61 | H80 | 42.4° | 54.2° |
| N14 | C59 | C60 | N15 | 34.6° | 180.0° |
| H77 | N14 | C59 | C60 | 120.8° | 97.5° |
| H77 | N14 | C59 | C61 | 1.7° | 22.5° |
| H77 | N14 | C59 | H78 | 118.7° | 142.5° |
| C60 | C59 | C61 | H78 | 118.5° | 120.0° |
| C59 | C60 | O18 | N15 | 177.2° | 180.0° |
| C60 | C59 | C61 | C62 | 161.2° | 174.2° |
| C60 | C59 | C61 | H79 | 40.7° | 54.2° |
| C60 | C59 | C61 | H80 | 78.2° | 65.8° |
| C59 | C60 | N15 | C63 | 178.5° | 180.0° |
| C59 | C60 | N15 | H82 | 1.5° | 0.0° |
| C60 | C59 | N14 | C56 | 59.2° | 82.6° |
| C61 | C59 | C60 | O18 | 91.5° | 120.0° |
| C59 | C61 | C62 | H79 | 120.6° | 120.0° |
| C59 | C61 | C62 | H80 | 120.6° | 120.0° |
| C59 | C61 | H79 | H80 | 118.3° | 120.0° |
| C59 | C61 | C62 | O19 | 168.2° | 4.6° |
| C59 | C61 | C62 | O20 | 9.5° | 175.4° |
| C61 | C59 | N14 | C56 | 178.3° | 157.5° |
| C61 | C59 | C60 | N15 | 85.9° | 60.0° |
| H78 | C59 | C60 | O18 | 27.1° | 120.0° |
| H78 | C59 | C61 | C62 | 42.7° | 54.2° |
| H78 | C59 | C61 | H79 | 77.8° | 65.8° |
| H78 | C59 | C61 | H80 | 163.3° | 174.2° |
| H78 | C59 | N14 | C56 | 61.3° | 37.5° |
| H78 | C59 | C60 | N15 | 155.6° | 60.0° |
| O18 | C60 | N15 | C63 | 1.3° | 0.0° |
| O18 | C60 | N15 | H82 | 178.7° | 179.9° |
| C62 | C61 | H79 | H80 | 118.3° | 120.0° |
| C61 | C62 | O19 | O20 | 177.7° | 180.0° |
| C61 | C62 | O20 | H81 | 177.6° | 180.0° |
| H79 | C61 | C62 | O19 | 71.2° | 124.6° |
| H79 | C61 | C62 | O20 | 111.0° | 55.4° |
| H80 | C61 | C62 | O19 | 47.6° | 115.3° |
| H80 | C61 | C62 | O20 | 130.1° | 64.6° |
| O19 | C62 | O20 | H81 | 0.0° | 0.0° |
| C63 | N15 | H82 | C60 | 180.0° | 179.9° |
| N15 | C63 | C64 | C65 | 123.1° | 120.0° |
| N15 | C63 | C64 | H83 | 120.6° | 120.0° |
| N15 | C63 | C65 | H83 | 117.7° | 120.0° |
| N15 | C63 | C64 | O21 | 174.8° | 0.0° |
| N15 | C63 | C65 | S2 | 121.4° | 65.0° |
| N15 | C63 | C65 | H84 | 118.5° | 175.0° |
| N15 | C63 | C65 | H85 | 1.3° | 55.0° |
| N15 | C63 | C64 | N16 | 6.4° | 180.0° |
| H82 | N15 | C63 | C64 | 89.5° | 24.9° |
| H82 | N15 | C63 | C65 | 33.2° | 95.0° |
| H82 | N15 | C63 | H83 | 150.2° | 145.0° |
| C64 | C63 | C65 | H83 | 116.5° | 120.0° |
| C63 | C64 | O21 | N16 | 178.7° | 180.0° |
| C64 | C63 | C65 | S2 | 112.8° | 175.0° |
| C64 | C63 | C65 | H84 | 7.4° | 55.0° |
| C64 | C63 | C65 | H85 | 127.1° | 65.0° |
| C63 | C64 | N16 | C66 | 174.3° | 175.5° |
| C63 | C64 | N16 | H87 | 5.7° | 4.5° |
| C64 | C63 | N15 | C60 | 90.5° | 155.0° |
| C65 | C63 | C64 | O21 | 51.7° | 120.0° |
| C63 | C65 | S2 | H84 | 120.1° | 120.0° |
| C63 | C65 | S2 | H85 | 120.1° | 120.0° |
| C63 | C65 | H84 | H85 | 119.6° | 120.0° |
| C63 | C65 | S2 | H86 | 180.0° | 180.0° |
| C65 | C63 | N15 | C60 | 146.9° | 85.0° |
| C65 | C63 | C64 | N16 | 129.5° | 60.1° |
| H83 | C63 | C64 | O21 | 64.5° | 120.0° |
| H83 | C63 | C65 | S2 | 3.7° | 55.0° |
| H83 | C63 | C65 | H84 | 123.8° | 65.0° |
| H83 | C63 | C65 | H85 | 116.4° | 175.0° |
| H83 | C63 | N15 | C60 | 29.8° | 35.0° |
| H83 | C63 | C64 | N16 | 114.2° | 60.0° |
| O21 | C64 | N16 | C66 | 4.4° | 4.4° |
| O21 | C64 | N16 | H87 | 175.6° | 175.6° |
| S2 | C65 | H84 | H85 | 119.6° | 120.0° |
| H84 | C65 | S2 | H86 | 59.9° | 60.0° |
| H85 | C65 | S2 | H86 | 59.8° | 60.0° |
| C66 | N16 | H87 | C64 | 180.0° | 180.0° |
| N16 | C66 | C67 | C68 | 122.3° | 120.0° |
| N16 | C66 | C67 | H88 | 119.8° | 120.0° |
| N16 | C66 | C68 | H88 | 119.7° | 120.0° |
| N16 | C66 | C67 | O22 | 173.6° | 0.0° |
| N16 | C66 | C68 | C69 | 69.7° | 65.8° |
| N16 | C66 | C68 | H89 | 169.8° | 174.2° |
| N16 | C66 | C68 | H90 | 50.7° | 54.2° |
| N16 | C66 | C67 | N17 | 7.6° | 180.0° |
| H87 | N16 | C66 | C67 | 76.0° | 84.9° |
| H87 | N16 | C66 | C68 | 45.8° | 35.1° |
| H87 | N16 | C66 | H88 | 165.0° | 155.1° |
| C67 | C66 | C68 | H88 | 117.6° | 120.0° |
| C66 | C67 | O22 | N17 | 178.8° | 180.0° |
| C67 | C66 | C68 | C69 | 167.6° | 174.2° |
| C67 | C66 | C68 | H89 | 47.1° | 54.3° |
| C67 | C66 | C68 | H90 | 71.9° | 65.8° |
| C66 | C67 | N17 | C70 | 170.5° | 180.0° |
| C66 | C67 | N17 | H92 | 9.5° | 0.0° |
| C67 | C66 | N16 | C64 | 104.0° | 95.1° |
| C68 | C66 | C67 | O22 | 64.1° | 120.0° |
| C66 | C68 | C69 | H89 | 120.5° | 119.9° |
| C66 | C68 | C69 | H90 | 120.5° | 120.0° |
| C66 | C68 | H89 | H90 | 118.4° | 120.0° |
| C66 | C68 | C69 | O23 | 24.5° | 5.6° |
| C66 | C68 | C69 | O24 | 156.4° | 174.4° |
| C68 | C66 | N16 | C64 | 134.2° | 144.9° |
| C68 | C66 | C67 | N17 | 114.7° | 60.0° |
| H88 | C66 | C67 | O22 | 53.8° | 120.0° |
| H88 | C66 | C68 | C69 | 50.0° | 54.2° |
| H88 | C66 | C68 | H89 | 70.5° | 65.8° |
| H88 | C66 | C68 | H90 | 170.5° | 174.2° |
| H88 | C66 | N16 | C64 | 15.0° | 24.9° |
| H88 | C66 | C67 | N17 | 127.4° | 60.0° |
| O22 | C67 | N17 | C70 | 8.3° | 0.0° |
| O22 | C67 | N17 | H92 | 171.6° | 180.0° |
| C69 | C68 | H89 | H90 | 118.4° | 120.1° |
| C68 | C69 | O23 | O24 | 179.1° | 180.0° |
| C68 | C69 | O24 | H91 | 179.1° | 180.0° |
| H89 | C68 | C69 | O23 | 96.1° | 114.3° |
| H89 | C68 | C69 | O24 | 83.1° | 65.7° |
| H90 | C68 | C69 | O23 | 144.9° | 125.6° |
| H90 | C68 | C69 | O24 | 35.9° | 54.5° |
| O23 | C69 | O24 | H91 | 0.0° | 0.0° |
| C70 | N17 | H92 | C67 | 180.0° | 180.0° |
| N17 | C70 | C71 | C72 | 126.1° | 120.0° |
| N17 | C70 | C71 | H93 | 118.6° | 120.0° |
| N17 | C70 | C72 | H93 | 116.7° | 119.9° |
| N17 | C70 | C71 | O25 | 14.1° | 0.0° |
| N17 | C70 | C72 | C73 | 90.7° | 65.0° |
| N17 | C70 | C72 | H94 | 148.7° | 175.0° |
| N17 | C70 | C72 | H95 | 30.0° | 55.0° |
| N17 | C70 | C71 | N18 | 53.4° | 180.0° |
| H92 | N17 | C70 | C71 | 121.1° | 25.0° |
| H92 | N17 | C70 | C72 | 4.4° | 95.0° |
| H92 | N17 | C70 | H93 | 120.7° | 145.0° |
| C71 | C70 | C72 | H93 | 115.3° | 120.0° |
| C70 | C71 | O25 | N18 | 44.2° | 179.9° |
| C71 | C70 | C72 | C73 | 141.4° | 175.0° |
| C71 | C70 | C72 | H94 | 20.7° | 55.0° |
| C71 | C70 | C72 | H95 | 98.0° | 65.0° |
| C70 | C71 | N18 | C79 | 90.0° | 180.0° |
| C70 | C71 | N18 | H101 | 90.0° | 0.0° |
| C71 | C70 | N17 | C67 | 58.9° | 155.0° |
| C72 | C70 | C71 | O25 | 111.9° | 120.0° |
| C70 | C72 | C73 | H94 | 120.6° | 120.0° |
| C70 | C72 | C73 | H95 | 120.7° | 119.9° |
| C70 | C72 | H94 | H95 | 118.0° | 119.9° |
| C70 | C72 | C73 | C74 | 27.0° | 90.0° |
| C70 | C72 | C73 | C75 | 153.1° | 90.2° |
| C72 | C70 | N17 | C67 | 175.6° | 85.0° |
| C72 | C70 | C71 | N18 | 179.5° | 60.0° |
| H93 | C70 | C71 | O25 | 132.7° | 120.0° |
| H93 | C70 | C72 | C73 | 26.0° | 55.0° |
| H93 | C70 | C72 | H94 | 94.6° | 65.0° |
| H93 | C70 | C72 | H95 | 146.7° | 175.0° |
| H93 | C70 | N17 | C67 | 59.3° | 35.0° |
| H93 | C70 | C71 | N18 | 65.2° | 60.1° |
| O25 | C71 | N18 | C79 | 90.0° | 0.1° |
| O25 | C71 | N18 | H101 | 90.0° | 180.0° |
| C73 | C72 | H94 | H95 | 118.0° | 120.1° |
| C72 | C73 | C74 | C75 | 179.9° | 179.8° |
| C72 | C73 | C74 | C76 | 179.9° | 180.0° |
| C72 | C73 | C74 | H96 | 0.1° | 0.0° |
| C72 | C73 | C75 | C77 | 179.8° | 180.0° |
| C72 | C73 | C75 | H97 | 0.2° | 0.0° |
| H94 | C72 | C73 | C74 | 93.7° | 30.0° |
| H94 | C72 | C73 | C75 | 86.3° | 149.8° |
| H95 | C72 | C73 | C74 | 147.7° | 150.1° |
| H95 | C72 | C73 | C75 | 32.4° | 29.7° |
| C73 | C74 | C76 | H96 | 180.0° | 180.0° |
| C74 | C73 | C75 | C77 | 0.3° | 0.2° |
| C74 | C73 | C75 | H97 | 179.7° | 179.7° |
| C73 | C74 | C76 | C78 | 0.1° | 0.0° |
| C73 | C74 | C76 | H98 | 179.9° | 180.0° |
| C75 | C73 | C74 | C76 | 0.1° | 0.2° |
| C75 | C73 | C74 | H96 | 179.9° | 179.8° |
| C73 | C75 | C77 | H97 | 180.0° | 180.0° |
| C73 | C75 | C77 | C78 | 0.6° | 0.0° |
| C73 | C75 | C77 | H99 | 179.4° | 179.9° |
| C74 | C76 | C78 | H98 | 180.0° | 180.0° |
| C74 | C76 | C78 | C77 | 0.2° | 0.2° |
| C74 | C76 | C78 | H100 | 179.8° | 180.0° |
| H96 | C74 | C76 | C78 | 179.9° | 180.0° |
| H96 | C74 | C76 | H98 | 0.1° | 0.0° |
| C75 | C77 | C78 | C76 | 0.6° | 0.2° |
| C75 | C77 | C78 | H99 | 180.0° | 180.0° |
| C75 | C77 | C78 | H100 | 179.5° | 180.0° |
| H97 | C75 | C77 | C78 | 179.4° | 180.0° |
| H97 | C75 | C77 | H99 | 0.6° | 0.0° |
| C76 | C78 | C77 | H100 | 180.0° | 179.8° |
| C76 | C78 | C77 | H99 | 179.4° | 179.7° |
| H98 | C76 | C78 | C77 | 179.8° | 179.8° |
| H98 | C76 | C78 | H100 | 0.2° | 0.0° |
| H99 | C77 | C78 | H100 | 0.6° | 0.1° |
| C79 | N18 | H101 | C71 | 90.0° | 179.9° |
| N18 | C79 | C80 | C84 | 90.0° | 120.0° |
| N18 | C79 | C80 | H102 | 90.0° | 119.9° |
| N18 | C79 | C84 | H102 | 90.0° | 119.9° |
| N18 | C79 | C80 | C81 | 90.0° | 64.9° |
| N18 | C79 | C80 | H103 | 90.0° | 55.0° |
| N18 | C79 | C80 | H104 | 90.0° | 175.1° |
| N18 | C79 | C84 | O26 | 90.0° | 0.1° |
| N18 | C79 | C84 | N22 | 90.0° | 180.0° |
| H101 | N18 | C79 | C80 | 90.0° | 25.0° |
| H101 | N18 | C79 | C84 | 90.0° | 95.0° |
| H101 | N18 | C79 | H102 | 90.0° | 145.0° |
| C80 | C79 | C84 | H102 | 90.0° | 120.0° |
| C79 | C80 | C81 | H103 | 90.0° | 120.0° |
| C79 | C80 | C81 | H104 | 90.0° | 120.1° |
| C79 | C80 | H103 | H104 | 90.0° | 120.1° |
| C79 | C80 | C81 | C82 | 90.0° | 180.0° |
| C79 | C80 | C81 | H105 | 90.0° | 60.0° |
| C79 | C80 | C81 | H106 | 90.0° | 59.9° |
| C80 | C79 | C84 | O26 | 90.0° | 120.0° |
| C80 | C79 | N18 | C71 | 90.0° | 155.0° |
| C80 | C79 | C84 | N22 | 90.0° | 60.0° |
| C84 | C79 | C80 | C81 | 90.0° | 175.0° |
| C84 | C79 | C80 | H103 | 90.0° | 65.0° |
| C84 | C79 | C80 | H104 | 90.0° | 55.0° |
| C79 | C84 | O26 | N22 | 90.0° | 179.9° |
| C79 | C84 | N22 | H114 | 90.0° | 0.0° |
| C79 | C84 | N22 | H115 | 90.0° | 180.0° |
| C84 | C79 | N18 | C71 | 90.0° | 84.9° |
| H102 | C79 | C80 | C81 | 90.0° | 55.0° |
| H102 | C79 | C80 | H103 | 90.0° | 174.9° |
| H102 | C79 | C80 | H104 | 90.0° | 65.0° |
| H102 | C79 | C84 | O26 | 90.0° | 120.0° |
| H102 | C79 | N18 | C71 | 90.0° | 35.1° |
| H102 | C79 | C84 | N22 | 90.0° | 60.0° |
| C81 | C80 | H103 | H104 | 90.0° | 120.0° |
| C80 | C81 | C82 | H105 | 90.0° | 119.9° |
| C80 | C81 | C82 | H106 | 90.0° | 120.1° |
| C80 | C81 | H105 | H106 | 90.0° | 120.0° |
| C80 | C81 | C82 | N19 | 90.0° | 180.0° |
| C80 | C81 | C82 | H107 | 90.0° | 60.0° |
| C80 | C81 | C82 | H108 | 90.0° | 59.9° |
| H103 | C80 | C81 | C82 | 90.0° | 60.0° |
| H103 | C80 | C81 | H105 | 90.0° | NaN° |
| H103 | C80 | C81 | H106 | 90.0° | 60.0° |
| H104 | C80 | C81 | C82 | 90.0° | 59.9° |
| H104 | C80 | C81 | H105 | 90.0° | 60.0° |
| H104 | C80 | C81 | H106 | 90.0° | 180.0° |
| C82 | C81 | H105 | H106 | 90.0° | 120.0° |
| C81 | C82 | N19 | H107 | 90.0° | 120.0° |
| C81 | C82 | N19 | H108 | 90.0° | 120.0° |
| C81 | C82 | H107 | H108 | 90.0° | 120.0° |
| C81 | C82 | N19 | C83 | 90.0° | 180.0° |
| C81 | C82 | N19 | H109 | 90.0° | 0.1° |
| H105 | C81 | C82 | N19 | 90.0° | 60.0° |
| H105 | C81 | C82 | H107 | 90.0° | 180.0° |
| H105 | C81 | C82 | H108 | 90.0° | 60.0° |
| H106 | C81 | C82 | N19 | 90.0° | 59.9° |
| H106 | C81 | C82 | H107 | 90.0° | 60.1° |
| H106 | C81 | C82 | H108 | 90.0° | 180.0° |
| N19 | C82 | H107 | H108 | 90.0° | 120.0° |
| C82 | N19 | C83 | H109 | 90.0° | 179.9° |
| C82 | N19 | C83 | N20 | 90.0° | 0.1° |
| C82 | N19 | C83 | N21 | 90.0° | 180.0° |
| H107 | C82 | N19 | C83 | 90.0° | 60.0° |
| H107 | C82 | N19 | H109 | 90.0° | 120.1° |
| H108 | C82 | N19 | C83 | 90.0° | 60.0° |
| H108 | C82 | N19 | H109 | 90.0° | 119.9° |
| N19 | C83 | N20 | N21 | 90.0° | 179.9° |
| N19 | C83 | N20 | H110 | 90.0° | 0.1° |
| N19 | C83 | N20 | H111 | 90.0° | 180.0° |
| N19 | C83 | N21 | H112 | 90.0° | 0.0° |
| N19 | C83 | N21 | H113 | 90.0° | 180.0° |
| H109 | N19 | C83 | N20 | 90.0° | 180.0° |
| H109 | N19 | C83 | N21 | 90.0° | 0.1° |
| C83 | N20 | H110 | H111 | 90.0° | 179.9° |
| N20 | C83 | N21 | H112 | 90.0° | 179.9° |
| N20 | C83 | N21 | H113 | 90.0° | 0.0° |
| N21 | C83 | N20 | H110 | 90.0° | 180.0° |
| N21 | C83 | N20 | H111 | 90.0° | 0.0° |
| C83 | N21 | H112 | H113 | 90.0° | 180.0° |
| O26 | C84 | N22 | H114 | 90.0° | 179.9° |
| O26 | C84 | N22 | H115 | 90.0° | 0.1° |
| H114 | N22 | H115 | C84 | 90.0° | 180.0° |
