PRD_002519
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | S1 | sing | 1.81Å | 1.82Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | C12 | sing | 1.48Å | 1.46Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.21Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| N3 | C21 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.49Å | 1.51Å | |
| C17 | C19 | sing | 1.54Å | 1.55Å | |
| C17 | H21 | sing | 1.10Å | 1.10Å | |
| C18 | O4 | doub | 1.21Å | 1.21Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C22 | sing | 1.47Å | 1.46Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.21Å | |
| C24 | O6 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| O6 | H31 | sing | 0.97Å | 0.95Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| N5 | C26 | sing | 1.48Å | 1.46Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.56Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | O7 | doub | 1.21Å | 1.21Å | |
| C28 | O8 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| N6 | C30 | sing | 1.48Å | 1.46Å | |
| N6 | H42 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | C32 | sing | 1.53Å | 1.55Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | O9 | doub | 1.21Å | 1.21Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | H47 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | C43 | sing | 1.48Å | 1.47Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | H48 | sing | 1.08Å | 1.08Å | |
| C38 | H49 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | H50 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | H51 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | H52 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | H53 | sing | 1.08Å | 1.08Å | |
| C43 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
| C44 | H54 | sing | 1.08Å | 1.08Å | |
| N7 | C45 | sing | 1.47Å | 1.46Å | |
| N7 | C46 | sing | 1.48Å | 1.47Å | |
| C45 | H55 | sing | 1.09Å | 1.10Å | |
| C45 | H56 | sing | 1.09Å | 1.10Å | |
| C45 | H57 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.55Å | |
| C46 | C48 | sing | 1.51Å | 1.51Å | |
| C46 | H58 | sing | 1.09Å | 1.10Å | |
| C47 | H59 | sing | 1.09Å | 1.10Å | |
| C47 | H60 | sing | 1.09Å | 1.10Å | |
| C47 | H61 | sing | 1.09Å | 1.10Å | |
| C48 | O10 | doub | 1.21Å | 1.21Å | |
| N8 | C49 | sing | 1.48Å | 1.45Å | |
| N8 | H62 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.50Å | |
| C49 | C51 | sing | 1.53Å | 1.55Å | |
| C49 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | O11 | doub | 1.21Å | 1.21Å | |
| C51 | C52 | sing | 1.51Å | 1.53Å | |
| C51 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C57 | sing | 1.38Å | 1.40Å | Aromatic |
| C53 | C54 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | H66 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | doub | 1.39Å | 1.39Å | Aromatic |
| C54 | H67 | sing | 1.08Å | 1.08Å | |
| C55 | C56 | sing | 1.39Å | 1.39Å | Aromatic |
| C55 | C62 | sing | 1.48Å | 1.48Å | Aromatic |
| C56 | C57 | doub | 1.38Å | 1.39Å | Aromatic |
| C56 | H68 | sing | 1.08Å | 1.08Å | |
| C57 | H69 | sing | 1.08Å | 1.08Å | |
| C58 | C59 | doub | 1.38Å | 1.39Å | Aromatic |
| C58 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | H70 | sing | 1.08Å | 1.08Å | |
| C59 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C59 | H71 | sing | 1.08Å | 1.08Å | |
| C60 | C61 | doub | 1.38Å | 1.39Å | Aromatic |
| C60 | H72 | sing | 1.08Å | 1.08Å | |
| C61 | C62 | sing | 1.39Å | 1.39Å | Aromatic |
| C61 | H73 | sing | 1.08Å | 1.08Å | |
| C62 | C63 | doub | 1.39Å | 1.39Å | Aromatic |
| C63 | H74 | sing | 1.08Å | 1.08Å | |
| N9 | C64 | sing | 1.46Å | 1.46Å | |
| N9 | C65 | sing | 1.48Å | 1.47Å | |
| C64 | H75 | sing | 1.09Å | 1.10Å | |
| C64 | H76 | sing | 1.09Å | 1.10Å | |
| C64 | H77 | sing | 1.09Å | 1.10Å | |
| C65 | C66 | sing | 1.53Å | 1.55Å | |
| C65 | C67 | sing | 1.51Å | 1.53Å | |
| C65 | H78 | sing | 1.09Å | 1.10Å | |
| C66 | H79 | sing | 1.09Å | 1.10Å | |
| C66 | H80 | sing | 1.09Å | 1.10Å | |
| C66 | H81 | sing | 1.09Å | 1.10Å | |
| C67 | O12 | doub | 1.21Å | 1.22Å | |
| N10 | C68 | sing | 1.48Å | 1.47Å | |
| N10 | H82 | sing | 0.97Å | 1.00Å | |
| C68 | C69 | sing | 1.51Å | 1.51Å | |
| C68 | C70 | sing | 1.53Å | 1.55Å | |
| C68 | H83 | sing | 1.09Å | 1.10Å | |
| C69 | O13 | doub | 1.21Å | 1.21Å | |
| C70 | C71 | sing | 1.53Å | 1.55Å | |
| C70 | H84 | sing | 1.09Å | 1.10Å | |
| C70 | H85 | sing | 1.09Å | 1.10Å | |
| C71 | C72 | sing | 1.51Å | 1.51Å | |
| C71 | H86 | sing | 1.09Å | 1.10Å | |
| C71 | H87 | sing | 1.09Å | 1.10Å | |
| C72 | O14 | doub | 1.21Å | 1.22Å | |
| C72 | O15 | sing | 1.34Å | 1.34Å | |
| O15 | H88 | sing | 0.97Å | 0.95Å | |
| N11 | C73 | sing | 1.48Å | 1.46Å | |
| N11 | H89 | sing | 0.97Å | 1.00Å | |
| C73 | C74 | sing | 1.51Å | 1.51Å | |
| C73 | C75 | sing | 1.53Å | 1.55Å | |
| C73 | H90 | sing | 1.09Å | 1.10Å | |
| C74 | O16 | doub | 1.21Å | 1.22Å | |
| C75 | H91 | sing | 1.09Å | 1.10Å | |
| C75 | H92 | sing | 1.09Å | 1.10Å | |
| C75 | H93 | sing | 1.09Å | 1.10Å | |
| N12 | C76 | sing | 1.46Å | 1.45Å | |
| N12 | C80 | sing | 1.46Å | 1.45Å | |
| C76 | C77 | sing | 1.51Å | 1.51Å | |
| C76 | C78 | sing | 1.53Å | 1.54Å | |
| C76 | H94 | sing | 1.09Å | 1.10Å | |
| C77 | O17 | doub | 1.21Å | 1.22Å | |
| C78 | C79 | sing | 1.54Å | 1.54Å | |
| C78 | H95 | sing | 1.09Å | 1.10Å | |
| C78 | H96 | sing | 1.09Å | 1.10Å | |
| C79 | C80 | sing | 1.53Å | 1.54Å | |
| C79 | H97 | sing | 1.09Å | 1.10Å | |
| C79 | H98 | sing | 1.09Å | 1.10Å | |
| C80 | H99 | sing | 1.09Å | 1.10Å | |
| C80 | H100 | sing | 1.09Å | 1.10Å | |
| N13 | C81 | sing | 1.48Å | 1.46Å | |
| N13 | H101 | sing | 0.97Å | 1.00Å | |
| C81 | C82 | sing | 1.51Å | 1.51Å | |
| C81 | C83 | sing | 1.53Å | 1.55Å | |
| C81 | H102 | sing | 1.09Å | 1.10Å | |
| C82 | O18 | doub | 1.21Å | 1.22Å | |
| C83 | H103 | sing | 1.09Å | 1.10Å | |
| C83 | H104 | sing | 1.09Å | 1.10Å | |
| N14 | C84 | sing | 1.46Å | 1.46Å | |
| C84 | C85 | sing | 1.53Å | 1.55Å | |
| C84 | H105 | sing | 1.09Å | 1.10Å | |
| C84 | H106 | sing | 1.09Å | 1.10Å | |
| C85 | H107 | sing | 1.09Å | 1.10Å | |
| C85 | H108 | sing | 1.09Å | 1.10Å | |
| C85 | H109 | sing | 1.09Å | 1.10Å | |
| H110 | N14 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.36Å | 1.35Å | |
| S1 | C83 | sing | 1.81Å | 1.82Å | |
| C4 | N2 | sing | 1.37Å | 1.35Å | |
| C13 | N3 | sing | 1.35Å | 1.36Å | |
| C18 | N4 | sing | 1.36Å | 1.35Å | |
| C23 | N5 | sing | 1.37Å | 1.35Å | |
| C27 | N6 | sing | 1.36Å | 1.35Å | |
| C31 | N7 | sing | 1.36Å | 1.36Å | |
| C48 | N8 | sing | 1.36Å | 1.35Å | |
| C50 | N9 | sing | 1.36Å | 1.36Å | |
| C67 | N10 | sing | 1.36Å | 1.35Å | |
| C69 | N11 | sing | 1.36Å | 1.35Å | |
| C74 | N12 | sing | 1.35Å | 1.36Å | |
| C77 | N13 | sing | 1.36Å | 1.34Å | |
| C82 | N14 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.5° | 119.9° |
| O1 | C1 | N1 | 123.3° | 120.0° |
| C1 | C2 | S1 | 113.1° | 109.5° |
| C1 | C2 | H1 | 108.6° | 109.4° |
| C1 | C2 | H2 | 108.6° | 109.4° |
| C2 | C1 | N1 | 117.2° | 120.1° |
| S1 | C2 | H1 | 108.6° | 109.5° |
| S1 | C2 | H2 | 108.6° | 109.5° |
| C2 | S1 | C83 | 102.7° | 102.8° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C3 | N1 | H3 | 118.8° | 121.4° |
| N1 | C3 | C4 | 106.7° | 109.9° |
| N1 | C3 | C5 | 110.1° | 109.4° |
| N1 | C3 | H4 | 110.2° | 109.4° |
| C3 | N1 | C1 | 122.4° | 117.1° |
| H3 | N1 | C1 | 118.8° | 121.5° |
| C4 | C3 | C5 | 111.5° | 109.4° |
| C4 | C3 | H4 | 109.5° | 109.4° |
| C3 | C4 | O2 | 119.7° | 120.5° |
| C3 | C4 | N2 | 117.9° | 119.0° |
| C5 | C3 | H4 | 109.0° | 109.4° |
| C3 | C5 | C6 | 110.6° | 109.5° |
| C3 | C5 | H5 | 109.2° | 109.4° |
| C3 | C5 | H6 | 109.2° | 109.5° |
| O2 | C4 | N2 | 122.4° | 120.5° |
| C6 | C5 | H5 | 109.2° | 109.4° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C5 | C6 | C8 | 120.4° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| C7 | C6 | C8 | 119.4° | 120.0° |
| C6 | C7 | C9 | 120.5° | 120.0° |
| C6 | C7 | H7 | 119.7° | 119.9° |
| C6 | C8 | C10 | 120.2° | 120.0° |
| C6 | C8 | H8 | 119.9° | 120.0° |
| C9 | C7 | H7 | 119.7° | 120.0° |
| C7 | C9 | C11 | 119.8° | 120.0° |
| C7 | C9 | H9 | 120.1° | 120.0° |
| C10 | C8 | H8 | 119.9° | 120.0° |
| C8 | C10 | C11 | 120.1° | 120.0° |
| C8 | C10 | H10 | 119.9° | 120.0° |
| C11 | C9 | H9 | 120.1° | 120.0° |
| C9 | C11 | C10 | 120.0° | 120.0° |
| C9 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C12 | N2 | H12 | 120.6° | 121.9° |
| N2 | C12 | C13 | 108.2° | 109.8° |
| N2 | C12 | C14 | 111.7° | 109.4° |
| N2 | C12 | H13 | 108.4° | 109.4° |
| C12 | N2 | C4 | 118.8° | 116.1° |
| H12 | N2 | C4 | 120.6° | 122.0° |
| C13 | C12 | C14 | 113.6° | 109.4° |
| C13 | C12 | H13 | 107.7° | 109.4° |
| C12 | C13 | O3 | 116.7° | 120.1° |
| C12 | C13 | N3 | 122.0° | 119.8° |
| C14 | C12 | H13 | 107.1° | 109.4° |
| C12 | C14 | C15 | 111.5° | 109.5° |
| C12 | C14 | C16 | 113.2° | 109.5° |
| C12 | C14 | H14 | 107.5° | 109.5° |
| O3 | C13 | N3 | 121.3° | 120.2° |
| C15 | C14 | C16 | 109.0° | 109.5° |
| C15 | C14 | H14 | 107.7° | 109.4° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| C16 | C14 | H14 | 107.7° | 109.5° |
| C14 | C16 | H18 | 109.5° | 109.4° |
| C14 | C16 | H19 | 109.4° | 109.5° |
| C14 | C16 | H20 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| C17 | N3 | C21 | 117.4° | 108.5° |
| N3 | C17 | C18 | 111.6° | 111.1° |
| N3 | C17 | C19 | 99.7° | 107.3° |
| N3 | C17 | H21 | 111.1° | 108.3° |
| C17 | N3 | C13 | 120.6° | 126.2° |
| N3 | C21 | C20 | 100.9° | 107.9° |
| N3 | C21 | H26 | 111.6° | 109.8° |
| N3 | C21 | H27 | 111.6° | 109.8° |
| C21 | N3 | C13 | 122.0° | 125.3° |
| C18 | C17 | C19 | 114.2° | 111.7° |
| C18 | C17 | H21 | 110.2° | 109.9° |
| C17 | C18 | O4 | 118.8° | 118.8° |
| C17 | C18 | N4 | 119.0° | 122.5° |
| C19 | C17 | H21 | 109.8° | 108.5° |
| C17 | C19 | C20 | 104.4° | 104.0° |
| C17 | C19 | H22 | 110.8° | 110.5° |
| C17 | C19 | H23 | 110.7° | 110.5° |
| O4 | C18 | N4 | 122.2° | 118.7° |
| C20 | C19 | H22 | 110.7° | 110.5° |
| C20 | C19 | H23 | 110.7° | 110.5° |
| C19 | C20 | C21 | 103.4° | 106.3° |
| C19 | C20 | H24 | 111.0° | 110.1° |
| C19 | C20 | H25 | 111.0° | 110.1° |
| H22 | C19 | H23 | 109.5° | 110.6° |
| C21 | C20 | H24 | 111.0° | 110.1° |
| C21 | C20 | H25 | 111.0° | 110.1° |
| C20 | C21 | H26 | 111.6° | 109.8° |
| C20 | C21 | H27 | 111.6° | 109.8° |
| H24 | C20 | H25 | 109.5° | 110.0° |
| H26 | C21 | H27 | 109.5° | 109.7° |
| C22 | N4 | H28 | 120.4° | 122.3° |
| N4 | C22 | C23 | 106.8° | 111.3° |
| N4 | C22 | C24 | 111.8° | 109.1° |
| N4 | C22 | H29 | 109.2° | 109.2° |
| C22 | N4 | C18 | 119.3° | 115.5° |
| H28 | N4 | C18 | 120.3° | 122.3° |
| C23 | C22 | C24 | 112.4° | 109.1° |
| C23 | C22 | H29 | 108.6° | 109.1° |
| C22 | C23 | O5 | 118.2° | 121.7° |
| C22 | C23 | N5 | 119.2° | 116.6° |
| C24 | C22 | H29 | 108.0° | 109.1° |
| C22 | C24 | O6 | 110.9° | 109.5° |
| C22 | C24 | C25 | 110.5° | 109.4° |
| C22 | C24 | H30 | 107.4° | 109.5° |
| O5 | C23 | N5 | 122.6° | 121.7° |
| O6 | C24 | C25 | 111.3° | 109.4° |
| O6 | C24 | H30 | 109.0° | 109.5° |
| C24 | O6 | H31 | 109.5° | 114.0° |
| C25 | C24 | H30 | 107.5° | 109.4° |
| C24 | C25 | H32 | 109.5° | 109.5° |
| C24 | C25 | H33 | 109.5° | 109.5° |
| C24 | C25 | H34 | 109.5° | 109.5° |
| H32 | C25 | H33 | 109.5° | 109.5° |
| H32 | C25 | H34 | 109.4° | 109.5° |
| H33 | C25 | H34 | 109.4° | 109.4° |
| C26 | N5 | H35 | 120.2° | 121.0° |
| N5 | C26 | C27 | 105.5° | 107.7° |
| N5 | C26 | C28 | 113.6° | 109.8° |
| N5 | C26 | H36 | 107.5° | 109.9° |
| C26 | N5 | C23 | 119.7° | 118.1° |
| H35 | N5 | C23 | 120.2° | 120.9° |
| C27 | C26 | C28 | 116.4° | 109.8° |
| C27 | C26 | H36 | 106.9° | 109.8° |
| C26 | C27 | O7 | 120.8° | 119.7° |
| C26 | C27 | N6 | 116.1° | 120.7° |
| C28 | C26 | H36 | 106.4° | 109.9° |
| C26 | C28 | O8 | 113.5° | 109.5° |
| C26 | C28 | C29 | 112.1° | 109.5° |
| C26 | C28 | H37 | 106.0° | 109.5° |
| O7 | C27 | N6 | 123.1° | 119.6° |
| O8 | C28 | C29 | 111.0° | 109.5° |
| O8 | C28 | H37 | 107.5° | 109.5° |
| C28 | O8 | H38 | 109.5° | 114.0° |
| C29 | C28 | H37 | 106.2° | 109.5° |
| C28 | C29 | H39 | 109.5° | 109.5° |
| C28 | C29 | H40 | 109.4° | 109.5° |
| C28 | C29 | H41 | 109.4° | 109.5° |
| H39 | C29 | H40 | 109.4° | 109.5° |
| H39 | C29 | H41 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.4° |
| C30 | N6 | H42 | 118.7° | 122.0° |
| N6 | C30 | C31 | 111.2° | 108.9° |
| N6 | C30 | C32 | 108.2° | 109.6° |
| N6 | C30 | H43 | 110.1° | 109.6° |
| C30 | N6 | C27 | 122.6° | 116.0° |
| H42 | N6 | C27 | 118.7° | 122.0° |
| C31 | C30 | C32 | 109.1° | 109.6° |
| C31 | C30 | H43 | 109.3° | 109.6° |
| C30 | C31 | O9 | 115.5° | 120.5° |
| C30 | C31 | N7 | 123.8° | 118.9° |
| C32 | C30 | H43 | 108.8° | 109.6° |
| C30 | C32 | C33 | 114.0° | 109.4° |
| C30 | C32 | H44 | 108.3° | 109.5° |
| C30 | C32 | H45 | 108.3° | 109.4° |
| O9 | C31 | N7 | 120.7° | 120.5° |
| C33 | C32 | H44 | 108.3° | 109.5° |
| C33 | C32 | H45 | 108.3° | 109.5° |
| C32 | C33 | C34 | 120.6° | 119.9° |
| C32 | C33 | C38 | 120.1° | 119.8° |
| H44 | C32 | H45 | 109.5° | 109.5° |
| C34 | C33 | C38 | 119.3° | 120.3° |
| C33 | C34 | C35 | 120.5° | 120.1° |
| C33 | C34 | H46 | 119.7° | 119.9° |
| C33 | C38 | C37 | 120.4° | 120.1° |
| C33 | C38 | H49 | 119.8° | 120.0° |
| C35 | C34 | H46 | 119.8° | 120.0° |
| C34 | C35 | C36 | 119.9° | 119.9° |
| C34 | C35 | H47 | 120.0° | 120.1° |
| C36 | C35 | H47 | 120.0° | 120.0° |
| C35 | C36 | C37 | 120.0° | 119.7° |
| C35 | C36 | C43 | 120.5° | 120.2° |
| C37 | C36 | C43 | 119.5° | 120.1° |
| C36 | C37 | C38 | 119.9° | 119.9° |
| C36 | C37 | H48 | 120.0° | 120.0° |
| C36 | C43 | C42 | 119.1° | 120.2° |
| C36 | C43 | C44 | 120.8° | 120.1° |
| C38 | C37 | H48 | 120.1° | 120.1° |
| C37 | C38 | H49 | 119.8° | 119.9° |
| C40 | C39 | C44 | 120.3° | 120.1° |
| C40 | C39 | H50 | 119.9° | 119.9° |
| C39 | C40 | C41 | 120.0° | 120.2° |
| C39 | C40 | H51 | 120.0° | 119.9° |
| C44 | C39 | H50 | 119.9° | 120.0° |
| C39 | C44 | C43 | 119.7° | 119.9° |
| C39 | C44 | H54 | 120.2° | 120.1° |
| C41 | C40 | H51 | 120.0° | 119.9° |
| C40 | C41 | C42 | 119.8° | 120.2° |
| C40 | C41 | H52 | 120.1° | 119.9° |
| C42 | C41 | H52 | 120.1° | 119.9° |
| C41 | C42 | C43 | 120.1° | 119.9° |
| C41 | C42 | H53 | 119.9° | 120.1° |
| C43 | C42 | H53 | 120.0° | 120.0° |
| C42 | C43 | C44 | 120.2° | 119.7° |
| C43 | C44 | H54 | 120.2° | 120.0° |
| C45 | N7 | C46 | 120.9° | 121.9° |
| N7 | C45 | H55 | 109.5° | 109.5° |
| N7 | C45 | H56 | 109.5° | 109.4° |
| N7 | C45 | H57 | 109.5° | 109.5° |
| C45 | N7 | C31 | 119.5° | 121.8° |
| N7 | C46 | C47 | 108.8° | 109.6° |
| N7 | C46 | C48 | 108.6° | 108.5° |
| N7 | C46 | H58 | 109.3° | 109.6° |
| C46 | N7 | C31 | 119.6° | 116.3° |
| H55 | C45 | H56 | 109.5° | 109.4° |
| H55 | C45 | H57 | 109.4° | 109.5° |
| H56 | C45 | H57 | 109.5° | 109.5° |
| C47 | C46 | C48 | 113.1° | 109.7° |
| C47 | C46 | H58 | 108.2° | 109.7° |
| C46 | C47 | H59 | 109.5° | 109.5° |
| C46 | C47 | H60 | 109.5° | 109.4° |
| C46 | C47 | H61 | 109.5° | 109.5° |
| C48 | C46 | H58 | 108.8° | 109.8° |
| C46 | C48 | O10 | 120.3° | 120.6° |
| C46 | C48 | N8 | 116.9° | 118.9° |
| H59 | C47 | H60 | 109.4° | 109.4° |
| H59 | C47 | H61 | 109.5° | 109.5° |
| H60 | C47 | H61 | 109.5° | 109.5° |
| O10 | C48 | N8 | 122.7° | 120.6° |
| C49 | N8 | H62 | 119.7° | 121.8° |
| N8 | C49 | C50 | 113.0° | 108.7° |
| N8 | C49 | C51 | 109.7° | 109.6° |
| N8 | C49 | H63 | 112.2° | 109.6° |
| C49 | N8 | C48 | 120.6° | 116.3° |
| H62 | N8 | C48 | 119.7° | 121.9° |
| C50 | C49 | C51 | 98.9° | 109.6° |
| C50 | C49 | H63 | 111.5° | 109.6° |
| C49 | C50 | O11 | 116.0° | 120.2° |
| C49 | C50 | N9 | 121.6° | 119.6° |
| C51 | C49 | H63 | 110.8° | 109.7° |
| C49 | C51 | C52 | 118.5° | 109.5° |
| C49 | C51 | H64 | 107.2° | 109.4° |
| C49 | C51 | H65 | 107.2° | 109.5° |
| O11 | C50 | N9 | 122.3° | 120.2° |
| C52 | C51 | H64 | 107.2° | 109.4° |
| C52 | C51 | H65 | 107.2° | 109.5° |
| C51 | C52 | C53 | 121.4° | 119.9° |
| C51 | C52 | C57 | 118.7° | 119.9° |
| H64 | C51 | H65 | 109.5° | 109.5° |
| C53 | C52 | C57 | 119.9° | 120.2° |
| C52 | C53 | C54 | 119.5° | 120.1° |
| C52 | C53 | H66 | 120.3° | 119.9° |
| C52 | C57 | C56 | 120.5° | 120.2° |
| C52 | C57 | H69 | 119.8° | 119.9° |
| C54 | C53 | H66 | 120.3° | 120.0° |
| C53 | C54 | C55 | 120.7° | 119.9° |
| C53 | C54 | H67 | 119.7° | 120.0° |
| C55 | C54 | H67 | 119.7° | 120.0° |
| C54 | C55 | C56 | 119.8° | 119.8° |
| C54 | C55 | C62 | 119.7° | 120.1° |
| C56 | C55 | C62 | 120.5° | 120.1° |
| C55 | C56 | C57 | 119.7° | 119.8° |
| C55 | C56 | H68 | 120.2° | 120.1° |
| C55 | C62 | C61 | 120.4° | 120.1° |
| C55 | C62 | C63 | 119.6° | 120.2° |
| C57 | C56 | H68 | 120.1° | 120.1° |
| C56 | C57 | H69 | 119.8° | 119.9° |
| C59 | C58 | C63 | 119.7° | 120.1° |
| C59 | C58 | H70 | 120.1° | 120.0° |
| C58 | C59 | C60 | 120.0° | 120.3° |
| C58 | C59 | H71 | 120.0° | 119.9° |
| C63 | C58 | H70 | 120.1° | 119.9° |
| C58 | C63 | C62 | 120.2° | 119.9° |
| C58 | C63 | H74 | 119.9° | 120.1° |
| C60 | C59 | H71 | 120.0° | 119.9° |
| C59 | C60 | C61 | 120.3° | 120.1° |
| C59 | C60 | H72 | 119.9° | 119.9° |
| C61 | C60 | H72 | 119.9° | 119.9° |
| C60 | C61 | C62 | 119.7° | 119.9° |
| C60 | C61 | H73 | 120.1° | 120.1° |
| C62 | C61 | H73 | 120.2° | 120.1° |
| C61 | C62 | C63 | 120.1° | 119.7° |
| C62 | C63 | H74 | 119.9° | 120.0° |
| C64 | N9 | C65 | 122.6° | 121.7° |
| N9 | C64 | H75 | 109.5° | 109.5° |
| N9 | C64 | H76 | 109.5° | 109.5° |
| N9 | C64 | H77 | 109.5° | 109.5° |
| C64 | N9 | C50 | 118.9° | 121.7° |
| N9 | C65 | C66 | 117.2° | 109.7° |
| N9 | C65 | C67 | 103.9° | 108.5° |
| N9 | C65 | H78 | 108.2° | 109.7° |
| C65 | N9 | C50 | 118.4° | 116.5° |
| H75 | C64 | H76 | 109.5° | 109.5° |
| H75 | C64 | H77 | 109.4° | 109.4° |
| H76 | C64 | H77 | 109.5° | 109.4° |
| C66 | C65 | C67 | 112.4° | 109.6° |
| C66 | C65 | H78 | 107.2° | 109.6° |
| C65 | C66 | H79 | 109.5° | 109.5° |
| C65 | C66 | H80 | 109.4° | 109.5° |
| C65 | C66 | H81 | 109.5° | 109.4° |
| C67 | C65 | H78 | 107.5° | 109.7° |
| C65 | C67 | O12 | 120.0° | 120.2° |
| C65 | C67 | N10 | 120.3° | 119.7° |
| H79 | C66 | H80 | 109.4° | 109.5° |
| H79 | C66 | H81 | 109.5° | 109.5° |
| H80 | C66 | H81 | 109.5° | 109.5° |
| O12 | C67 | N10 | 119.8° | 120.1° |
| C68 | N10 | H82 | 120.1° | 122.0° |
| N10 | C68 | C69 | 105.6° | 109.2° |
| N10 | C68 | C70 | 111.5° | 109.5° |
| N10 | C68 | H83 | 110.0° | 109.6° |
| C68 | N10 | C67 | 119.8° | 116.0° |
| H82 | N10 | C67 | 120.1° | 121.9° |
| C69 | C68 | C70 | 111.5° | 109.5° |
| C69 | C68 | H83 | 109.4° | 109.5° |
| C68 | C69 | O13 | 117.4° | 120.2° |
| C68 | C69 | N11 | 120.8° | 119.6° |
| C70 | C68 | H83 | 108.8° | 109.6° |
| C68 | C70 | C71 | 110.8° | 109.5° |
| C68 | C70 | H84 | 109.1° | 109.5° |
| C68 | C70 | H85 | 109.1° | 109.5° |
| O13 | C69 | N11 | 121.8° | 120.3° |
| C71 | C70 | H84 | 109.2° | 109.5° |
| C71 | C70 | H85 | 109.1° | 109.5° |
| C70 | C71 | C72 | 114.1° | 109.5° |
| C70 | C71 | H86 | 108.3° | 109.5° |
| C70 | C71 | H87 | 108.3° | 109.5° |
| H84 | C70 | H85 | 109.4° | 109.4° |
| C72 | C71 | H86 | 108.3° | 109.5° |
| C72 | C71 | H87 | 108.3° | 109.4° |
| C71 | C72 | O14 | 122.7° | 120.0° |
| C71 | C72 | O15 | 114.8° | 120.0° |
| H86 | C71 | H87 | 109.4° | 109.5° |
| O14 | C72 | O15 | 122.5° | 120.0° |
| C72 | O15 | H88 | 109.5° | 117.0° |
| C73 | N11 | H89 | 120.3° | 121.5° |
| N11 | C73 | C74 | 111.3° | 108.7° |
| N11 | C73 | C75 | 114.2° | 109.6° |
| N11 | C73 | H90 | 107.2° | 109.6° |
| C73 | N11 | C69 | 119.4° | 117.0° |
| H89 | N11 | C69 | 120.3° | 121.5° |
| C74 | C73 | C75 | 111.0° | 109.6° |
| C74 | C73 | H90 | 106.6° | 109.6° |
| C73 | C74 | O16 | 116.4° | 119.7° |
| C73 | C74 | N12 | 123.2° | 120.6° |
| C75 | C73 | H90 | 106.1° | 109.7° |
| C73 | C75 | H91 | 109.5° | 109.5° |
| C73 | C75 | H92 | 109.5° | 109.5° |
| C73 | C75 | H93 | 109.5° | 109.5° |
| O16 | C74 | N12 | 120.4° | 119.7° |
| H91 | C75 | H92 | 109.5° | 109.5° |
| H91 | C75 | H93 | 109.5° | 109.5° |
| H92 | C75 | H93 | 109.5° | 109.5° |
| C76 | N12 | C80 | 117.0° | 109.4° |
| N12 | C76 | C77 | 112.2° | 110.1° |
| N12 | C76 | C78 | 101.0° | 108.1° |
| N12 | C76 | H94 | 111.8° | 109.1° |
| C76 | N12 | C74 | 119.8° | 125.1° |
| N12 | C80 | C79 | 99.5° | 107.9° |
| N12 | C80 | H99 | 111.9° | 109.8° |
| N12 | C80 | H100 | 111.9° | 109.8° |
| C80 | N12 | C74 | 123.3° | 125.5° |
| C77 | C76 | C78 | 109.8° | 109.8° |
| C77 | C76 | H94 | 111.0° | 110.1° |
| C76 | C77 | O17 | 120.0° | 120.2° |
| C76 | C77 | N13 | 117.9° | 119.6° |
| C78 | C76 | H94 | 110.5° | 109.8° |
| C76 | C78 | C79 | 103.4° | 106.5° |
| C76 | C78 | H95 | 111.0° | 110.1° |
| C76 | C78 | H96 | 111.0° | 110.0° |
| O17 | C77 | N13 | 122.1° | 120.2° |
| C79 | C78 | H95 | 110.9° | 110.1° |
| C79 | C78 | H96 | 111.0° | 110.1° |
| C78 | C79 | C80 | 103.6° | 105.3° |
| C78 | C79 | H97 | 110.9° | 110.2° |
| C78 | C79 | H98 | 110.9° | 110.3° |
| H95 | C78 | H96 | 109.5° | 110.0° |
| C80 | C79 | H97 | 110.9° | 110.3° |
| C80 | C79 | H98 | 110.9° | 110.3° |
| C79 | C80 | H99 | 111.9° | 109.8° |
| C79 | C80 | H100 | 111.9° | 109.8° |
| H97 | C79 | H98 | 109.5° | 110.3° |
| H99 | C80 | H100 | 109.4° | 109.8° |
| C81 | N13 | H101 | 120.5° | 121.6° |
| N13 | C81 | C82 | 107.4° | 109.6° |
| N13 | C81 | C83 | 111.6° | 108.9° |
| N13 | C81 | H102 | 109.6° | 109.6° |
| C81 | N13 | C77 | 119.0° | 116.8° |
| H101 | N13 | C77 | 120.5° | 121.7° |
| C82 | C81 | C83 | 110.8° | 108.9° |
| C82 | C81 | H102 | 108.9° | 109.6° |
| C81 | C82 | O18 | 118.4° | 120.0° |
| C81 | C82 | N14 | 119.3° | 120.0° |
| C83 | C81 | H102 | 108.4° | 110.3° |
| C81 | C83 | H103 | 108.9° | 109.9° |
| C81 | C83 | H104 | 108.9° | 108.5° |
| C81 | C83 | S1 | 111.7° | 110.2° |
| O18 | C82 | N14 | 122.3° | 120.0° |
| H103 | C83 | H104 | 109.5° | 109.4° |
| H103 | C83 | S1 | 108.9° | 109.5° |
| H104 | C83 | S1 | 108.9° | 109.4° |
| N14 | C84 | C85 | 112.6° | 109.5° |
| N14 | C84 | H105 | 108.6° | 109.5° |
| N14 | C84 | H106 | 108.7° | 109.5° |
| C84 | N14 | H110 | 120.2° | 120.0° |
| C84 | N14 | C82 | 119.7° | 120.0° |
| C85 | C84 | H105 | 108.7° | 109.4° |
| C85 | C84 | H106 | 108.7° | 109.4° |
| C84 | C85 | H107 | 109.5° | 109.5° |
| C84 | C85 | H108 | 109.5° | 109.5° |
| C84 | C85 | H109 | 109.5° | 109.5° |
| H105 | C84 | H106 | 109.5° | 109.5° |
| H107 | C85 | H108 | 109.5° | 109.5° |
| H107 | C85 | H109 | 109.4° | 109.5° |
| H108 | C85 | H109 | 109.5° | 109.4° |
| H110 | N14 | C82 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.5° | 179.7° |
| O1 | C1 | C2 | S1 | 56.7° | 28.7° |
| O1 | C1 | C2 | H1 | 63.9° | 148.7° |
| O1 | C1 | C2 | H2 | 177.2° | 91.3° |
| O1 | C1 | N1 | C3 | 0.1° | 0.5° |
| O1 | C1 | N1 | H3 | 179.9° | 179.5° |
| C1 | C2 | S1 | H1 | 120.5° | 120.0° |
| C1 | C2 | S1 | H2 | 120.5° | 120.0° |
| C1 | C2 | H1 | H2 | 118.4° | 119.9° |
| C2 | C1 | N1 | C3 | 179.5° | 179.2° |
| C2 | C1 | N1 | H3 | 0.5° | 0.8° |
| C1 | C2 | S1 | C83 | 67.0° | 142.0° |
| S1 | C2 | H1 | H2 | 118.4° | 120.0° |
| C2 | S1 | C83 | C81 | 93.7° | 151.9° |
| C2 | S1 | C83 | H103 | 146.0° | 87.2° |
| C2 | S1 | C83 | H104 | 26.6° | 32.7° |
| S1 | C2 | C1 | N1 | 123.9° | 151.0° |
| H1 | C2 | C1 | N1 | 115.6° | 31.0° |
| H1 | C2 | S1 | C83 | 172.4° | 98.0° |
| H2 | C2 | C1 | N1 | 3.3° | 89.0° |
| H2 | C2 | S1 | C83 | 53.5° | 22.0° |
| C3 | N1 | H3 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 120.2° | 120.1° |
| N1 | C3 | C4 | H4 | 119.2° | 120.1° |
| N1 | C3 | C5 | H4 | 120.9° | 119.8° |
| N1 | C3 | C4 | O2 | 48.7° | 37.3° |
| N1 | C3 | C5 | C6 | 66.2° | 55.5° |
| N1 | C3 | C5 | H5 | 53.9° | 175.5° |
| N1 | C3 | C5 | H6 | 173.6° | 64.5° |
| N1 | C3 | C4 | N2 | 131.4° | 142.7° |
| H3 | N1 | C3 | C4 | 73.8° | 9.2° |
| H3 | N1 | C3 | C5 | 47.2° | 129.2° |
| H3 | N1 | C3 | H4 | 167.4° | 111.0° |
| C4 | C3 | C5 | H4 | 121.0° | 119.8° |
| C3 | C4 | O2 | N2 | 179.9° | 180.0° |
| C4 | C3 | C5 | C6 | 175.6° | 64.8° |
| C4 | C3 | C5 | H5 | 64.2° | 55.1° |
| C4 | C3 | C5 | H6 | 55.5° | 175.1° |
| C3 | C4 | N2 | C12 | 179.9° | 175.4° |
| C3 | C4 | N2 | H12 | 0.1° | 4.6° |
| C4 | C3 | N1 | C1 | 106.2° | 170.8° |
| C5 | C3 | C4 | O2 | 71.5° | 157.4° |
| C3 | C5 | C6 | H5 | 120.2° | 119.9° |
| C3 | C5 | C6 | H6 | 120.1° | 120.0° |
| C3 | C5 | H5 | H6 | 119.5° | 120.0° |
| C3 | C5 | C6 | C7 | 87.8° | 95.8° |
| C3 | C5 | C6 | C8 | 92.8° | 84.4° |
| C5 | C3 | N1 | C1 | 132.7° | 50.7° |
| C5 | C3 | C4 | N2 | 108.4° | 22.6° |
| H4 | C3 | C4 | O2 | 167.9° | 82.8° |
| H4 | C3 | C5 | C6 | 54.7° | 175.4° |
| H4 | C3 | C5 | H5 | 174.8° | 64.7° |
| H4 | C3 | C5 | H6 | 65.5° | 55.3° |
| H4 | C3 | N1 | C1 | 12.6° | 69.0° |
| H4 | C3 | C4 | N2 | 12.2° | 97.2° |
| O2 | C4 | N2 | C12 | 0.1° | 4.5° |
| O2 | C4 | N2 | H12 | 179.9° | 175.5° |
| C6 | C5 | H5 | H6 | 119.5° | 120.0° |
| C5 | C6 | C7 | C8 | 179.4° | 179.7° |
| C5 | C6 | C7 | C9 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.0° |
| C5 | C6 | C8 | C10 | 179.8° | 180.0° |
| C5 | C6 | C8 | H8 | 0.2° | 0.0° |
| H5 | C5 | C6 | C7 | 152.0° | 24.1° |
| H5 | C5 | C6 | C8 | 27.3° | 155.6° |
| H6 | C5 | C6 | C7 | 32.3° | 144.2° |
| H6 | C5 | C6 | C8 | 147.0° | 35.6° |
| C6 | C7 | C9 | H7 | 180.0° | 180.0° |
| C7 | C6 | C8 | C10 | 0.4° | 0.3° |
| C7 | C6 | C8 | H8 | 179.6° | 179.7° |
| C6 | C7 | C9 | C11 | 0.1° | 0.0° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| C8 | C6 | C7 | C9 | 0.4° | 0.3° |
| C8 | C6 | C7 | H7 | 179.6° | 179.7° |
| C6 | C8 | C10 | H8 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.2° | 0.0° |
| C6 | C8 | C10 | H10 | 179.8° | 180.0° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.1° | 0.2° |
| C7 | C9 | C11 | H11 | 179.9° | 180.0° |
| H7 | C7 | C9 | C11 | 179.9° | 180.0° |
| H7 | C7 | C9 | H9 | 0.1° | 0.0° |
| C8 | C10 | C11 | C9 | 0.1° | 0.2° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | H11 | 180.0° | 180.0° |
| H8 | C8 | C10 | C11 | 179.8° | 180.0° |
| H8 | C8 | C10 | H10 | 0.2° | 0.0° |
| C9 | C11 | C10 | H11 | 180.0° | 179.8° |
| C9 | C11 | C10 | H10 | 180.0° | 179.7° |
| H9 | C9 | C11 | C10 | 179.9° | 179.8° |
| H9 | C9 | C11 | H11 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| C12 | N2 | H12 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 124.6° | 120.1° |
| N2 | C12 | C13 | H13 | 116.9° | 120.1° |
| N2 | C12 | C14 | H13 | 118.5° | 119.8° |
| N2 | C12 | C13 | O3 | 29.3° | 43.4° |
| N2 | C12 | C14 | C15 | 68.5° | 70.2° |
| N2 | C12 | C14 | C16 | 54.8° | 49.8° |
| N2 | C12 | C14 | H14 | 173.6° | 169.9° |
| N2 | C12 | C13 | N3 | 150.1° | 136.6° |
| H12 | N2 | C12 | C13 | 61.4° | 46.1° |
| H12 | N2 | C12 | C14 | 64.3° | 74.0° |
| H12 | N2 | C12 | H13 | 177.9° | 166.1° |
| C13 | C12 | C14 | H13 | 118.8° | 119.8° |
| C12 | C13 | O3 | N3 | 179.4° | 180.0° |
| C13 | C12 | C14 | C15 | 168.8° | 169.5° |
| C13 | C12 | C14 | C16 | 67.8° | 70.5° |
| C13 | C12 | C14 | H14 | 51.0° | 49.5° |
| C12 | C13 | N3 | C17 | 179.4° | 172.5° |
| C12 | C13 | N3 | C21 | 0.1° | 8.4° |
| C13 | C12 | N2 | C4 | 118.6° | 133.9° |
| C14 | C12 | C13 | O3 | 95.3° | 163.5° |
| C12 | C14 | C15 | C16 | 125.7° | 120.0° |
| C12 | C14 | C15 | H14 | 117.7° | 120.0° |
| C12 | C14 | C16 | H14 | 118.7° | 120.0° |
| C12 | C14 | C15 | H15 | 180.0° | 60.0° |
| C12 | C14 | C15 | H16 | 60.0° | 180.0° |
| C12 | C14 | C15 | H17 | 60.0° | 60.0° |
| C12 | C14 | C16 | H18 | 180.0° | 50.5° |
| C12 | C14 | C16 | H19 | 60.0° | 170.5° |
| C12 | C14 | C16 | H20 | 60.0° | 69.5° |
| C14 | C12 | N2 | C4 | 115.7° | 106.0° |
| C14 | C12 | C13 | N3 | 85.4° | 16.5° |
| H13 | C12 | C13 | O3 | 146.3° | 76.7° |
| H13 | C12 | C14 | C15 | 50.0° | 49.7° |
| H13 | C12 | C14 | C16 | 173.4° | 169.7° |
| H13 | C12 | C14 | H14 | 67.8° | 70.3° |
| H13 | C12 | N2 | C4 | 2.1° | 13.8° |
| H13 | C12 | C13 | N3 | 33.1° | 103.3° |
| O3 | C13 | N3 | C17 | 0.1° | 7.5° |
| O3 | C13 | N3 | C21 | 179.4° | 171.6° |
| C15 | C14 | C16 | H14 | 116.5° | 120.0° |
| C14 | C15 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | H15 | H17 | 120.0° | 120.0° |
| C14 | C15 | H16 | H17 | 120.0° | 120.0° |
| C15 | C14 | C16 | H18 | 55.2° | 170.5° |
| C15 | C14 | C16 | H19 | 64.8° | 69.5° |
| C15 | C14 | C16 | H20 | 175.3° | 50.6° |
| C16 | C14 | C15 | H15 | 54.3° | 60.0° |
| C16 | C14 | C15 | H16 | 174.2° | 60.0° |
| C16 | C14 | C15 | H17 | 65.8° | 180.0° |
| C14 | C16 | H18 | H19 | 120.0° | 120.0° |
| C14 | C16 | H18 | H20 | 120.0° | 119.9° |
| C14 | C16 | H19 | H20 | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 62.2° | 179.9° |
| H14 | C14 | C15 | H16 | 57.7° | 60.0° |
| H14 | C14 | C15 | H17 | 177.7° | 60.0° |
| H14 | C14 | C16 | H18 | 61.3° | 69.5° |
| H14 | C14 | C16 | H19 | 178.7° | 50.5° |
| H14 | C14 | C16 | H20 | 58.7° | 170.5° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| C17 | N3 | C21 | C13 | 179.5° | 179.2° |
| N3 | C17 | C18 | C19 | 112.1° | 119.8° |
| N3 | C17 | C18 | H21 | 123.9° | 119.8° |
| N3 | C17 | C19 | H21 | 116.7° | 116.8° |
| N3 | C17 | C18 | O4 | 175.5° | 13.8° |
| N3 | C17 | C19 | C20 | 31.2° | 24.3° |
| N3 | C17 | C19 | H22 | 150.4° | 94.4° |
| N3 | C17 | C19 | H23 | 87.9° | 142.9° |
| C17 | N3 | C21 | C20 | 9.8° | 13.1° |
| C17 | N3 | C21 | H26 | 108.8° | 106.5° |
| C17 | N3 | C21 | H27 | 128.4° | 132.8° |
| N3 | C17 | C18 | N4 | 4.1° | 166.2° |
| C21 | N3 | C17 | C18 | 107.4° | 146.0° |
| C21 | N3 | C17 | C19 | 13.5° | 23.7° |
| C21 | N3 | C17 | H21 | 129.2° | 93.3° |
| N3 | C21 | C20 | C19 | 29.0° | 2.4° |
| N3 | C21 | C20 | H26 | 118.6° | 119.6° |
| N3 | C21 | C20 | H27 | 118.6° | 119.7° |
| N3 | C21 | C20 | H24 | 90.0° | 121.6° |
| N3 | C21 | C20 | H25 | 148.0° | 116.9° |
| N3 | C21 | H26 | H27 | 124.0° | 120.8° |
| C18 | C17 | C19 | H21 | 124.3° | 121.3° |
| C17 | C18 | O4 | N4 | 179.5° | 179.9° |
| C18 | C17 | C19 | C20 | 87.8° | 146.2° |
| C18 | C17 | C19 | H22 | 31.4° | 27.6° |
| C18 | C17 | C19 | H23 | 153.0° | 95.1° |
| C17 | C18 | N4 | C22 | 179.6° | 144.0° |
| C17 | C18 | N4 | H28 | 0.4° | 36.0° |
| C18 | C17 | N3 | C13 | 73.0° | 33.2° |
| C19 | C17 | C18 | O4 | 72.5° | 133.6° |
| C17 | C19 | C20 | H22 | 119.2° | 118.6° |
| C17 | C19 | C20 | H23 | 119.2° | 118.6° |
| C17 | C19 | H22 | H23 | 122.4° | 122.7° |
| C17 | C19 | C20 | C21 | 38.6° | 16.0° |
| C17 | C19 | C20 | H24 | 80.4° | 135.2° |
| C17 | C19 | C20 | H25 | 157.7° | 103.3° |
| C19 | C17 | N3 | C13 | 166.0° | 155.5° |
| C19 | C17 | C18 | N4 | 108.0° | 46.4° |
| H21 | C17 | C18 | O4 | 51.6° | 106.0° |
| H21 | C17 | C19 | C20 | 147.9° | 92.5° |
| H21 | C17 | C19 | H22 | 92.9° | 148.9° |
| H21 | C17 | C19 | H23 | 28.7° | 26.1° |
| H21 | C17 | N3 | C13 | 50.4° | 87.5° |
| H21 | C17 | C18 | N4 | 128.0° | 74.1° |
| O4 | C18 | N4 | C22 | 0.0° | 36.0° |
| O4 | C18 | N4 | H28 | 180.0° | 143.9° |
| C20 | C19 | H22 | H23 | 122.3° | 122.7° |
| C19 | C20 | C21 | H24 | 119.0° | 119.2° |
| C19 | C20 | C21 | H25 | 119.0° | 119.3° |
| C19 | C20 | H24 | H25 | 122.8° | 121.6° |
| C19 | C20 | C21 | H26 | 89.6° | 122.0° |
| C19 | C20 | C21 | H27 | 147.6° | 117.3° |
| H22 | C19 | C20 | C21 | 157.9° | 102.7° |
| H22 | C19 | C20 | H24 | 38.8° | 16.6° |
| H22 | C19 | C20 | H25 | 83.1° | 138.1° |
| H23 | C19 | C20 | C21 | 80.5° | 134.6° |
| H23 | C19 | C20 | H24 | 160.4° | 106.2° |
| H23 | C19 | C20 | H25 | 38.5° | 15.3° |
| C21 | C20 | H24 | H25 | 122.8° | 121.5° |
| C20 | C21 | H26 | H27 | 124.0° | 120.8° |
| C20 | C21 | N3 | C13 | 170.7° | 166.1° |
| H24 | C20 | C21 | H26 | 151.4° | 118.8° |
| H24 | C20 | C21 | H27 | 28.6° | 2.0° |
| H25 | C20 | C21 | H26 | 29.4° | 2.7° |
| H25 | C20 | C21 | H27 | 93.4° | 123.4° |
| H26 | C21 | N3 | C13 | 70.7° | 74.3° |
| H27 | C21 | N3 | C13 | 52.1° | 46.4° |
| C22 | N4 | H28 | C18 | 180.0° | 180.0° |
| N4 | C22 | C23 | C24 | 122.9° | 120.4° |
| N4 | C22 | C23 | H29 | 117.6° | 120.5° |
| N4 | C22 | C24 | H29 | 120.2° | 119.2° |
| N4 | C22 | C23 | O5 | 163.1° | 7.5° |
| N4 | C22 | C24 | O6 | 29.8° | 64.9° |
| N4 | C22 | C24 | C25 | 94.2° | 55.0° |
| N4 | C22 | C24 | H30 | 148.8° | 175.0° |
| N4 | C22 | C23 | N5 | 16.5° | 172.4° |
| H28 | N4 | C22 | C23 | 109.0° | 52.7° |
| H28 | N4 | C22 | C24 | 14.3° | 67.8° |
| H28 | N4 | C22 | H29 | 133.8° | 173.1° |
| C23 | C22 | C24 | H29 | 119.8° | 119.1° |
| C22 | C23 | O5 | N5 | 179.5° | 179.9° |
| C23 | C22 | C24 | O6 | 90.3° | 56.8° |
| C23 | C22 | C24 | C25 | 145.8° | 176.8° |
| C23 | C22 | C24 | H30 | 28.8° | 63.2° |
| C22 | C23 | N5 | C26 | 178.4° | 177.6° |
| C22 | C23 | N5 | H35 | 1.6° | 2.3° |
| C23 | C22 | N4 | C18 | 71.0° | 127.3° |
| C24 | C22 | C23 | O5 | 74.0° | 127.9° |
| C22 | C24 | O6 | C25 | 123.5° | 120.0° |
| C22 | C24 | O6 | H30 | 118.1° | 120.1° |
| C22 | C24 | C25 | H30 | 117.0° | 120.0° |
| C22 | C24 | O6 | H31 | 180.0° | 59.9° |
| C22 | C24 | C25 | H32 | 180.0° | 60.0° |
| C22 | C24 | C25 | H33 | 60.0° | 180.0° |
| C22 | C24 | C25 | H34 | 60.0° | 60.0° |
| C24 | C22 | N4 | C18 | 165.7° | 112.3° |
| C24 | C22 | C23 | N5 | 106.5° | 52.0° |
| H29 | C22 | C23 | O5 | 45.5° | 113.0° |
| H29 | C22 | C24 | O6 | 150.0° | 175.9° |
| H29 | C22 | C24 | C25 | 26.0° | 64.1° |
| H29 | C22 | C24 | H30 | 91.0° | 55.8° |
| H29 | C22 | N4 | C18 | 46.2° | 6.9° |
| H29 | C22 | C23 | N5 | 134.1° | 67.1° |
| O5 | C23 | N5 | C26 | 1.1° | 2.4° |
| O5 | C23 | N5 | H35 | 178.9° | 177.6° |
| O6 | C24 | C25 | H30 | 119.3° | 120.0° |
| O6 | C24 | C25 | H32 | 56.2° | 60.0° |
| O6 | C24 | C25 | H33 | 176.3° | 60.0° |
| O6 | C24 | C25 | H34 | 63.7° | 180.0° |
| C25 | C24 | O6 | H31 | 56.5° | 60.0° |
| C24 | C25 | H32 | H33 | 120.1° | 120.0° |
| C24 | C25 | H32 | H34 | 120.0° | 120.0° |
| C24 | C25 | H33 | H34 | 120.0° | 120.0° |
| H30 | C24 | O6 | H31 | 62.0° | 180.0° |
| H30 | C24 | C25 | H32 | 63.1° | 180.0° |
| H30 | C24 | C25 | H33 | 57.0° | 59.9° |
| H30 | C24 | C25 | H34 | 177.0° | 60.0° |
| H32 | C25 | H33 | H34 | 119.9° | 120.0° |
| C26 | N5 | H35 | C23 | 180.0° | 179.9° |
| N5 | C26 | C27 | C28 | 127.0° | 119.5° |
| N5 | C26 | C27 | H36 | 114.3° | 119.6° |
| N5 | C26 | C28 | H36 | 118.1° | 120.9° |
| N5 | C26 | C27 | O7 | 56.0° | 11.1° |
| N5 | C26 | C28 | O8 | 128.4° | 179.7° |
| N5 | C26 | C28 | C29 | 1.7° | 59.6° |
| N5 | C26 | C28 | H37 | 113.7° | 60.4° |
| N5 | C26 | C27 | N6 | 122.3° | 168.9° |
| H35 | N5 | C26 | C27 | 73.3° | 5.7° |
| H35 | N5 | C26 | C28 | 55.4° | 125.2° |
| H35 | N5 | C26 | H36 | 172.9° | 113.8° |
| C27 | C26 | C28 | H36 | 119.0° | 120.9° |
| C26 | C27 | O7 | N6 | 178.2° | 180.0° |
| C27 | C26 | C28 | O8 | 5.6° | 61.5° |
| C27 | C26 | C28 | C29 | 121.2° | 58.5° |
| C27 | C26 | C28 | H37 | 123.4° | 178.5° |
| C26 | C27 | N6 | C30 | 178.9° | 179.7° |
| C26 | C27 | N6 | H42 | 1.1° | 0.2° |
| C27 | C26 | N5 | C23 | 106.7° | 174.2° |
| C28 | C26 | C27 | O7 | 71.0° | 130.6° |
| C26 | C28 | O8 | C29 | 127.3° | 120.0° |
| C26 | C28 | O8 | H37 | 117.0° | 120.0° |
| C26 | C28 | C29 | H37 | 115.4° | 120.0° |
| C26 | C28 | O8 | H38 | 180.0° | 180.0° |
| C26 | C28 | C29 | H39 | 180.0° | 175.0° |
| C26 | C28 | C29 | H40 | 60.0° | 54.9° |
| C26 | C28 | C29 | H41 | 60.0° | 65.0° |
| C28 | C26 | N5 | C23 | 124.6° | 54.7° |
| C28 | C26 | C27 | N6 | 110.7° | 49.4° |
| H36 | C26 | C27 | O7 | 170.3° | 108.5° |
| H36 | C26 | C28 | O8 | 113.4° | 59.4° |
| H36 | C26 | C28 | C29 | 119.8° | 179.4° |
| H36 | C26 | C28 | H37 | 4.4° | 60.6° |
| H36 | C26 | N5 | C23 | 7.1° | 66.2° |
| H36 | C26 | C27 | N6 | 8.0° | 71.5° |
| O7 | C27 | N6 | C30 | 0.6° | 0.3° |
| O7 | C27 | N6 | H42 | 179.4° | 179.8° |
| O8 | C28 | C29 | H37 | 116.5° | 120.0° |
| O8 | C28 | C29 | H39 | 51.9° | 65.0° |
| O8 | C28 | C29 | H40 | 171.9° | 174.9° |
| O8 | C28 | C29 | H41 | 68.1° | 55.0° |
| C29 | C28 | O8 | H38 | 52.7° | 60.0° |
| C28 | C29 | H39 | H40 | 120.0° | 120.0° |
| C28 | C29 | H39 | H41 | 120.0° | 120.0° |
| C28 | C29 | H40 | H41 | 119.9° | 120.0° |
| H37 | C28 | O8 | H38 | 63.0° | 60.0° |
| H37 | C28 | C29 | H39 | 64.6° | 55.0° |
| H37 | C28 | C29 | H40 | 55.4° | 65.1° |
| H37 | C28 | C29 | H41 | 175.3° | 175.0° |
| H39 | C29 | H40 | H41 | 120.0° | 120.0° |
| C30 | N6 | H42 | C27 | 180.0° | 179.9° |
| N6 | C30 | C31 | C32 | 119.3° | 119.8° |
| N6 | C30 | C31 | H43 | 121.8° | 119.8° |
| N6 | C30 | C32 | H43 | 119.7° | 120.3° |
| N6 | C30 | C31 | O9 | 48.3° | 1.9° |
| N6 | C30 | C32 | C33 | 170.8° | 65.0° |
| N6 | C30 | C32 | H44 | 50.1° | 55.0° |
| N6 | C30 | C32 | H45 | 68.5° | 175.0° |
| N6 | C30 | C31 | N7 | 131.4° | 178.0° |
| H42 | N6 | C30 | C31 | 112.6° | 40.9° |
| H42 | N6 | C30 | C32 | 7.2° | 78.9° |
| H42 | N6 | C30 | H43 | 126.1° | 160.7° |
| C31 | C30 | C32 | H43 | 119.2° | 120.3° |
| C30 | C31 | O9 | N7 | 179.7° | 180.0° |
| C31 | C30 | C32 | C33 | 68.0° | 175.7° |
| C31 | C30 | C32 | H44 | 171.3° | 64.3° |
| C31 | C30 | C32 | H45 | 52.6° | 55.7° |
| C30 | C31 | N7 | C45 | 179.9° | 10.4° |
| C30 | C31 | N7 | C46 | 0.0° | 169.6° |
| C31 | C30 | N6 | C27 | 67.4° | 139.1° |
| C32 | C30 | C31 | O9 | 71.0° | 121.7° |
| C30 | C32 | C33 | H44 | 120.7° | 120.0° |
| C30 | C32 | C33 | H45 | 120.7° | 120.0° |
| C30 | C32 | H44 | H45 | 117.9° | 120.0° |
| C30 | C32 | C33 | C34 | 106.9° | 90.0° |
| C30 | C32 | C33 | C38 | 73.5° | 90.3° |
| C32 | C30 | N6 | C27 | 172.8° | 101.1° |
| C32 | C30 | C31 | N7 | 109.3° | 58.2° |
| H43 | C30 | C31 | O9 | 170.1° | 117.9° |
| H43 | C30 | C32 | C33 | 51.2° | 55.3° |
| H43 | C30 | C32 | H44 | 69.5° | 175.3° |
| H43 | C30 | C32 | H45 | 171.8° | 64.7° |
| H43 | C30 | N6 | C27 | 54.0° | 19.2° |
| H43 | C30 | C31 | N7 | 9.6° | 62.1° |
| O9 | C31 | N7 | C45 | 0.3° | 169.6° |
| O9 | C31 | N7 | C46 | 179.7° | 10.4° |
| C33 | C32 | H44 | H45 | 117.9° | 120.1° |
| C32 | C33 | C34 | C38 | 179.6° | 179.7° |
| C32 | C33 | C34 | C35 | 179.8° | 179.9° |
| C32 | C33 | C34 | H46 | 0.2° | 0.0° |
| C32 | C33 | C38 | C37 | 179.9° | 179.8° |
| C32 | C33 | C38 | H49 | 0.1° | 0.1° |
| H44 | C32 | C33 | C34 | 132.4° | 30.0° |
| H44 | C32 | C33 | C38 | 47.2° | 149.7° |
| H45 | C32 | C33 | C34 | 13.8° | 150.0° |
| H45 | C32 | C33 | C38 | 165.8° | 29.6° |
| C33 | C34 | C35 | H46 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C33 | C34 | C35 | H47 | 180.0° | 180.0° |
| C34 | C33 | C38 | C37 | 0.3° | 0.5° |
| C34 | C33 | C38 | H49 | 179.7° | 179.7° |
| C38 | C33 | C34 | C35 | 0.1° | 0.3° |
| C38 | C33 | C34 | H46 | 179.8° | 179.7° |
| C33 | C38 | C37 | C36 | 0.3° | 0.5° |
| C33 | C38 | C37 | H49 | 180.0° | 179.7° |
| C33 | C38 | C37 | H48 | 179.7° | 179.8° |
| C34 | C35 | C36 | H47 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.1° | 0.0° |
| C34 | C35 | C36 | C43 | 179.6° | 180.0° |
| H46 | C34 | C35 | C36 | 179.9° | 180.0° |
| H46 | C34 | C35 | H47 | 0.0° | 0.0° |
| C35 | C36 | C37 | C43 | 179.5° | 180.0° |
| C35 | C36 | C37 | C38 | 0.2° | 0.3° |
| C35 | C36 | C37 | H48 | 179.7° | 180.0° |
| C35 | C36 | C43 | C42 | 42.4° | NaN° |
| C35 | C36 | C43 | C44 | 138.2° | 0.0° |
| H47 | C35 | C36 | C37 | 179.9° | 180.0° |
| H47 | C35 | C36 | C43 | 0.5° | 0.0° |
| C36 | C37 | C38 | H48 | 180.0° | 179.7° |
| C36 | C37 | C38 | H49 | 179.7° | 179.7° |
| C37 | C36 | C43 | C42 | 137.1° | 0.0° |
| C37 | C36 | C43 | C44 | 42.4° | NaN° |
| C43 | C36 | C37 | C38 | 179.7° | 179.7° |
| C43 | C36 | C37 | H48 | 0.3° | 0.0° |
| C36 | C43 | C44 | C39 | 179.6° | 180.0° |
| C36 | C43 | C42 | C41 | 179.8° | 180.0° |
| C36 | C43 | C42 | C44 | 179.5° | 180.0° |
| C36 | C43 | C42 | H53 | 0.3° | 0.0° |
| C36 | C43 | C44 | H54 | 0.4° | 0.0° |
| H48 | C37 | C38 | H49 | 0.3° | 0.0° |
| C40 | C39 | C44 | H50 | 180.0° | 179.7° |
| C39 | C40 | C41 | H51 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.1° | 0.1° |
| C39 | C40 | C41 | H52 | 179.9° | 179.9° |
| C40 | C39 | C44 | C43 | 0.0° | 0.0° |
| C40 | C39 | C44 | H54 | 180.0° | 180.0° |
| C44 | C39 | C40 | C41 | 0.1° | 0.0° |
| C44 | C39 | C40 | H51 | 179.9° | 180.0° |
| C39 | C44 | C43 | C42 | 0.2° | 0.0° |
| C39 | C44 | C43 | H54 | 180.0° | 180.0° |
| H50 | C39 | C40 | C41 | 180.0° | 179.6° |
| H50 | C39 | C40 | H51 | 0.1° | 0.3° |
| H50 | C39 | C44 | C43 | 180.0° | 179.7° |
| H50 | C39 | C44 | H54 | 0.0° | 0.3° |
| C40 | C41 | C42 | H52 | 180.0° | 179.9° |
| C40 | C41 | C42 | C43 | 0.2° | 0.1° |
| C40 | C41 | C42 | H53 | 179.8° | 180.0° |
| H51 | C40 | C41 | C42 | 180.0° | 180.0° |
| H51 | C40 | C41 | H52 | 0.0° | 0.1° |
| C41 | C42 | C43 | H53 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.3° | 0.0° |
| H52 | C41 | C42 | C43 | 179.8° | 179.9° |
| H52 | C41 | C42 | H53 | 0.2° | 0.1° |
| C42 | C43 | C44 | H54 | 179.8° | 180.0° |
| H53 | C42 | C43 | C44 | 179.8° | 180.0° |
| C45 | N7 | C46 | C31 | 179.9° | 180.0° |
| N7 | C45 | H55 | H56 | 120.0° | 120.0° |
| N7 | C45 | H55 | H57 | 120.0° | 120.0° |
| N7 | C45 | H56 | H57 | 120.0° | 120.0° |
| C45 | N7 | C46 | C47 | 71.2° | 174.2° |
| C45 | N7 | C46 | C48 | 52.3° | 54.5° |
| C45 | N7 | C46 | H58 | 170.8° | 65.3° |
| C46 | N7 | C45 | H55 | 180.0° | 180.0° |
| C46 | N7 | C45 | H56 | 60.0° | 60.0° |
| C46 | N7 | C45 | H57 | 60.0° | 60.0° |
| N7 | C46 | C47 | C48 | 120.7° | 119.0° |
| N7 | C46 | C47 | H58 | 118.7° | 120.4° |
| N7 | C46 | C48 | H58 | 118.8° | 119.7° |
| N7 | C46 | C47 | H59 | 180.0° | 59.8° |
| N7 | C46 | C47 | H60 | 60.0° | 179.8° |
| N7 | C46 | C47 | H61 | 60.0° | 60.3° |
| N7 | C46 | C48 | O10 | 116.2° | 19.3° |
| N7 | C46 | C48 | N8 | 64.0° | 160.7° |
| H55 | C45 | H56 | H57 | 120.0° | 120.0° |
| H55 | C45 | N7 | C31 | 0.1° | 0.1° |
| H56 | C45 | N7 | C31 | 119.9° | 120.0° |
| H57 | C45 | N7 | C31 | 120.1° | 120.0° |
| C47 | C46 | C48 | H58 | 120.3° | 120.5° |
| C46 | C47 | H59 | H60 | 120.0° | 120.0° |
| C46 | C47 | H59 | H61 | 120.0° | 120.0° |
| C46 | C47 | H60 | H61 | 120.0° | 120.0° |
| C47 | C46 | C48 | O10 | 4.7° | 139.0° |
| C47 | C46 | N7 | C31 | 108.9° | 5.7° |
| C47 | C46 | C48 | N8 | 175.1° | 40.9° |
| C48 | C46 | C47 | H59 | 59.3° | 59.2° |
| C48 | C46 | C47 | H60 | 179.2° | 60.8° |
| C48 | C46 | C47 | H61 | 60.7° | 179.3° |
| C46 | C48 | O10 | N8 | 179.8° | 180.0° |
| C46 | C48 | N8 | C49 | 179.1° | 178.8° |
| C46 | C48 | N8 | H62 | 0.9° | 1.2° |
| C48 | C46 | N7 | C31 | 127.6° | 125.5° |
| H58 | C46 | C47 | H59 | 61.3° | 179.8° |
| H58 | C46 | C47 | H60 | 58.6° | 59.8° |
| H58 | C46 | C47 | H61 | 178.7° | 60.1° |
| H58 | C46 | C48 | O10 | 125.0° | 100.4° |
| H58 | C46 | N7 | C31 | 9.1° | 114.7° |
| H58 | C46 | C48 | N8 | 54.8° | 79.6° |
| H59 | C47 | H60 | H61 | 120.0° | 120.0° |
| O10 | C48 | N8 | C49 | 1.1° | 1.3° |
| O10 | C48 | N8 | H62 | 178.9° | 178.8° |
| C49 | N8 | H62 | C48 | 180.0° | 180.0° |
| N8 | C49 | C50 | C51 | 115.9° | 119.8° |
| N8 | C49 | C50 | H63 | 127.5° | 119.8° |
| N8 | C49 | C51 | H63 | 124.4° | 120.3° |
| N8 | C49 | C50 | O11 | 24.5° | 5.4° |
| N8 | C49 | C51 | C52 | 62.3° | 64.7° |
| N8 | C49 | C51 | H64 | 59.0° | 55.2° |
| N8 | C49 | C51 | H65 | 176.4° | 175.3° |
| N8 | C49 | C50 | N9 | 158.8° | 174.6° |
| H62 | N8 | C49 | C50 | 83.1° | 36.3° |
| H62 | N8 | C49 | C51 | 26.2° | 83.5° |
| H62 | N8 | C49 | H63 | 149.8° | 156.1° |
| C50 | C49 | C51 | H63 | 117.1° | 120.4° |
| C49 | C50 | O11 | N9 | 176.7° | 180.0° |
| C50 | C49 | C51 | C52 | 179.2° | 176.1° |
| C50 | C49 | C51 | H64 | 59.5° | 64.0° |
| C50 | C49 | C51 | H65 | 57.9° | 56.0° |
| C49 | C50 | N9 | C64 | 1.3° | 0.3° |
| C49 | C50 | N9 | C65 | 175.5° | 179.8° |
| C50 | C49 | N8 | C48 | 96.9° | 143.8° |
| C51 | C49 | C50 | O11 | 91.5° | 125.2° |
| C49 | C51 | C52 | H64 | 121.3° | 119.9° |
| C49 | C51 | C52 | H65 | 121.3° | 120.0° |
| C49 | C51 | H64 | H65 | 115.9° | 120.0° |
| C49 | C51 | C52 | C53 | 47.6° | 89.9° |
| C49 | C51 | C52 | C57 | 133.6° | 90.3° |
| C51 | C49 | N8 | C48 | 153.7° | 96.4° |
| C51 | C49 | C50 | N9 | 85.3° | 54.8° |
| H63 | C49 | C50 | O11 | 152.0° | 114.4° |
| H63 | C49 | C51 | C52 | 62.1° | 55.7° |
| H63 | C49 | C51 | H64 | 176.6° | 175.6° |
| H63 | C49 | C51 | H65 | 59.2° | 64.4° |
| H63 | C49 | N8 | C48 | 30.2° | 24.0° |
| H63 | C49 | C50 | N9 | 31.3° | 65.6° |
| O11 | C50 | N9 | C64 | 177.8° | 179.7° |
| O11 | C50 | N9 | C65 | 1.0° | 0.3° |
| C52 | C51 | H64 | H65 | 115.9° | 120.1° |
| C51 | C52 | C53 | C57 | 178.8° | 179.7° |
| C51 | C52 | C53 | C54 | 179.4° | 180.0° |
| C51 | C52 | C53 | H66 | 0.6° | 0.0° |
| C51 | C52 | C57 | C56 | 179.5° | 179.8° |
| C51 | C52 | C57 | H69 | 0.5° | 0.0° |
| H64 | C51 | C52 | C53 | 168.9° | 29.9° |
| H64 | C51 | C52 | C57 | 12.3° | 149.8° |
| H65 | C51 | C52 | C53 | 73.6° | 150.0° |
| H65 | C51 | C52 | C57 | 105.2° | 29.7° |
| C52 | C53 | C54 | H66 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.2° | 0.0° |
| C52 | C53 | C54 | H67 | 179.8° | 180.0° |
| C53 | C52 | C57 | C56 | 0.6° | 0.5° |
| C53 | C52 | C57 | H69 | 179.4° | 179.8° |
| C57 | C52 | C53 | C54 | 0.6° | 0.2° |
| C57 | C52 | C53 | H66 | 179.4° | 179.8° |
| C52 | C57 | C56 | C55 | 0.2° | 0.5° |
| C52 | C57 | C56 | H69 | 180.0° | 179.7° |
| C52 | C57 | C56 | H68 | 179.8° | 179.7° |
| C53 | C54 | C55 | H67 | 180.0° | 179.9° |
| C53 | C54 | C55 | C56 | 0.2° | 0.0° |
| C53 | C54 | C55 | C62 | 179.8° | 180.0° |
| H66 | C53 | C54 | C55 | 179.8° | 179.9° |
| H66 | C53 | C54 | H67 | 0.2° | 0.0° |
| C54 | C55 | C56 | C62 | 179.6° | 180.0° |
| C54 | C55 | C56 | C57 | 0.2° | 0.2° |
| C54 | C55 | C56 | H68 | 179.7° | 180.0° |
| C54 | C55 | C62 | C61 | 42.8° | 180.0° |
| C54 | C55 | C62 | C63 | 136.7° | 0.1° |
| H67 | C54 | C55 | C56 | 179.7° | 180.0° |
| H67 | C54 | C55 | C62 | 0.1° | 0.0° |
| C55 | C56 | C57 | H68 | 180.0° | 179.8° |
| C55 | C56 | C57 | H69 | 179.8° | 179.8° |
| C56 | C55 | C62 | C61 | 137.6° | 0.1° |
| C56 | C55 | C62 | C63 | 42.9° | 180.0° |
| C62 | C55 | C56 | C57 | 179.8° | 179.8° |
| C62 | C55 | C56 | H68 | 0.2° | 0.0° |
| C55 | C62 | C63 | C58 | 179.9° | 180.0° |
| C55 | C62 | C61 | C60 | 179.8° | 180.0° |
| C55 | C62 | C61 | C63 | 179.5° | 179.9° |
| C55 | C62 | C61 | H73 | 0.2° | 0.1° |
| C55 | C62 | C63 | H74 | 0.1° | 0.1° |
| H68 | C56 | C57 | H69 | 0.2° | 0.0° |
| C59 | C58 | C63 | H70 | 180.0° | 179.7° |
| C58 | C59 | C60 | H71 | 180.0° | 179.9° |
| C58 | C59 | C60 | C61 | 0.0° | 0.1° |
| C58 | C59 | C60 | H72 | 180.0° | 180.0° |
| C59 | C58 | C63 | C62 | 0.3° | 0.1° |
| C59 | C58 | C63 | H74 | 179.7° | 180.0° |
| C63 | C58 | C59 | C60 | 0.0° | 0.1° |
| C63 | C58 | C59 | H71 | 180.0° | 180.0° |
| C58 | C63 | C62 | C61 | 0.4° | 0.1° |
| C58 | C63 | C62 | H74 | 180.0° | 179.9° |
| H70 | C58 | C59 | C60 | 180.0° | 179.8° |
| H70 | C58 | C59 | H71 | 0.0° | 0.3° |
| H70 | C58 | C63 | C62 | 179.8° | 179.8° |
| H70 | C58 | C63 | H74 | 0.2° | 0.3° |
| C59 | C60 | C61 | H72 | 180.0° | 179.9° |
| C59 | C60 | C61 | C62 | 0.1° | 0.1° |
| C59 | C60 | C61 | H73 | 179.9° | 180.0° |
| H71 | C59 | C60 | C61 | 179.9° | 180.0° |
| H71 | C59 | C60 | H72 | 0.1° | 0.1° |
| C60 | C61 | C62 | H73 | 180.0° | 179.9° |
| C60 | C61 | C62 | C63 | 0.3° | 0.1° |
| H72 | C60 | C61 | C62 | 179.9° | 180.0° |
| H72 | C60 | C61 | H73 | 0.1° | 0.1° |
| C61 | C62 | C63 | H74 | 179.6° | 180.0° |
| H73 | C61 | C62 | C63 | 179.7° | 180.0° |
| C64 | N9 | C65 | C50 | 176.6° | 179.9° |
| N9 | C64 | H75 | H76 | 120.0° | 120.0° |
| N9 | C64 | H75 | H77 | 120.0° | 120.0° |
| N9 | C64 | H76 | H77 | 120.0° | 120.0° |
| C64 | N9 | C65 | C66 | 47.8° | 171.9° |
| C64 | N9 | C65 | C67 | 76.8° | 52.2° |
| C64 | N9 | C65 | H78 | 169.1° | 67.7° |
| C65 | N9 | C64 | H75 | 180.0° | 174.5° |
| C65 | N9 | C64 | H76 | 60.0° | 65.4° |
| C65 | N9 | C64 | H77 | 60.0° | 54.5° |
| N9 | C65 | C66 | C67 | 120.3° | 119.0° |
| N9 | C65 | C66 | H78 | 121.8° | 120.5° |
| N9 | C65 | C67 | H78 | 114.5° | 119.8° |
| N9 | C65 | C66 | H79 | 180.0° | 52.6° |
| N9 | C65 | C66 | H80 | 60.0° | 172.6° |
| N9 | C65 | C66 | H81 | 60.0° | 67.4° |
| N9 | C65 | C67 | O12 | 22.8° | 9.8° |
| N9 | C65 | C67 | N10 | 157.5° | 170.2° |
| H75 | C64 | H76 | H77 | 120.0° | 119.9° |
| H75 | C64 | N9 | C50 | 3.4° | 5.6° |
| H76 | C64 | N9 | C50 | 116.6° | 114.5° |
| H77 | C64 | N9 | C50 | 123.4° | 125.5° |
| C66 | C65 | C67 | H78 | 117.7° | 120.5° |
| C65 | C66 | H79 | H80 | 120.0° | 120.1° |
| C65 | C66 | H79 | H81 | 120.0° | 119.9° |
| C65 | C66 | H80 | H81 | 120.0° | 120.0° |
| C66 | C65 | C67 | O12 | 150.5° | 129.6° |
| C66 | C65 | N9 | C50 | 135.6° | 8.2° |
| C66 | C65 | C67 | N10 | 29.7° | 50.5° |
| C67 | C65 | C66 | H79 | 59.7° | 66.4° |
| C67 | C65 | C66 | H80 | 179.7° | 53.6° |
| C67 | C65 | C66 | H81 | 60.3° | 173.6° |
| C65 | C67 | O12 | N10 | 179.8° | 180.0° |
| C65 | C67 | N10 | C68 | 179.3° | 178.2° |
| C65 | C67 | N10 | H82 | 0.7° | 2.0° |
| C67 | C65 | N9 | C50 | 99.8° | 127.9° |
| H78 | C65 | C66 | H79 | 58.2° | 173.0° |
| H78 | C65 | C66 | H80 | 61.8° | 66.9° |
| H78 | C65 | C66 | H81 | 178.2° | 53.1° |
| H78 | C65 | C67 | O12 | 91.8° | 110.0° |
| H78 | C65 | N9 | C50 | 14.3° | 112.3° |
| H78 | C65 | C67 | N10 | 88.0° | 70.0° |
| H79 | C66 | H80 | H81 | 120.0° | 120.0° |
| O12 | C67 | N10 | C68 | 0.9° | 1.8° |
| O12 | C67 | N10 | H82 | 179.1° | 178.0° |
| C68 | N10 | H82 | C67 | 180.0° | 179.8° |
| N10 | C68 | C69 | C70 | 121.3° | 119.9° |
| N10 | C68 | C69 | H83 | 118.3° | 120.0° |
| N10 | C68 | C70 | H83 | 121.5° | 120.2° |
| N10 | C68 | C69 | O13 | 64.1° | 17.1° |
| N10 | C68 | C70 | C71 | 168.2° | 64.5° |
| N10 | C68 | C70 | H84 | 47.9° | 175.5° |
| N10 | C68 | C70 | H85 | 71.6° | 55.5° |
| N10 | C68 | C69 | N11 | 115.0° | 162.9° |
| H82 | N10 | C68 | C69 | 92.2° | 12.1° |
| H82 | N10 | C68 | C70 | 29.1° | 107.8° |
| H82 | N10 | C68 | H83 | 149.9° | 132.1° |
| C69 | C68 | C70 | H83 | 120.7° | 120.1° |
| C68 | C69 | O13 | N11 | 179.1° | 180.0° |
| C69 | C68 | C70 | C71 | 74.0° | 55.2° |
| C69 | C68 | C70 | H84 | 165.8° | 64.8° |
| C69 | C68 | C70 | H85 | 46.2° | 175.2° |
| C68 | C69 | N11 | C73 | 179.3° | 179.3° |
| C68 | C69 | N11 | H89 | 0.7° | 0.7° |
| C69 | C68 | N10 | C67 | 87.8° | 167.7° |
| C70 | C68 | C69 | O13 | 57.2° | 102.8° |
| C68 | C70 | C71 | H84 | 120.2° | 120.0° |
| C68 | C70 | C71 | H85 | 120.2° | 120.0° |
| C68 | C70 | H84 | H85 | 119.4° | 120.0° |
| C68 | C70 | C71 | C72 | 174.0° | 175.3° |
| C68 | C70 | C71 | H86 | 65.3° | 64.7° |
| C68 | C70 | C71 | H87 | 53.3° | 55.3° |
| C70 | C68 | N10 | C67 | 150.9° | 72.4° |
| C70 | C68 | C69 | N11 | 123.7° | 77.3° |
| H83 | C68 | C69 | O13 | 177.6° | 137.1° |
| H83 | C68 | C70 | C71 | 46.7° | 175.3° |
| H83 | C68 | C70 | H84 | 73.5° | 55.3° |
| H83 | C68 | C70 | H85 | 166.9° | 64.7° |
| H83 | C68 | N10 | C67 | 30.1° | 47.8° |
| H83 | C68 | C69 | N11 | 3.3° | 42.9° |
| O13 | C69 | N11 | C73 | 0.3° | 0.7° |
| O13 | C69 | N11 | H89 | 179.7° | 179.3° |
| C71 | C70 | H84 | H85 | 119.4° | 120.0° |
| C70 | C71 | C72 | H86 | 120.7° | 120.0° |
| C70 | C71 | C72 | H87 | 120.7° | 120.0° |
| C70 | C71 | H86 | H87 | 117.9° | 120.0° |
| C70 | C71 | C72 | O14 | 45.3° | 0.0° |
| C70 | C71 | C72 | O15 | 135.0° | 180.0° |
| H84 | C70 | C71 | C72 | 53.8° | 55.3° |
| H84 | C70 | C71 | H86 | 174.5° | 175.3° |
| H84 | C70 | C71 | H87 | 66.9° | 64.7° |
| H85 | C70 | C71 | C72 | 65.8° | 64.7° |
| H85 | C70 | C71 | H86 | 54.9° | 55.3° |
| H85 | C70 | C71 | H87 | 173.5° | 175.3° |
| C72 | C71 | H86 | H87 | 117.9° | 120.0° |
| C71 | C72 | O14 | O15 | 179.6° | 180.0° |
| C71 | C72 | O15 | H88 | 179.7° | 179.9° |
| H86 | C71 | C72 | O14 | 75.4° | 120.0° |
| H86 | C71 | C72 | O15 | 104.3° | 60.0° |
| H87 | C71 | C72 | O14 | 166.0° | 120.0° |
| H87 | C71 | C72 | O15 | 14.3° | 60.0° |
| O14 | C72 | O15 | H88 | 0.0° | 0.1° |
| C73 | N11 | H89 | C69 | 180.0° | 180.0° |
| N11 | C73 | C74 | C75 | 128.4° | 119.8° |
| N11 | C73 | C74 | H90 | 116.5° | 119.8° |
| N11 | C73 | C75 | H90 | 117.8° | 120.4° |
| N11 | C73 | C74 | O16 | 31.9° | 23.4° |
| N11 | C73 | C75 | H91 | 180.0° | 37.9° |
| N11 | C73 | C75 | H92 | 60.0° | 158.0° |
| N11 | C73 | C75 | H93 | 60.0° | 82.0° |
| N11 | C73 | C74 | N12 | 148.4° | 156.6° |
| H89 | N11 | C73 | C74 | 37.1° | 26.8° |
| H89 | N11 | C73 | C75 | 89.6° | 146.6° |
| H89 | N11 | C73 | H90 | 153.2° | 93.0° |
| C74 | C73 | C75 | H90 | 115.4° | 120.4° |
| C73 | C74 | O16 | N12 | 179.6° | 180.0° |
| C74 | C73 | C75 | H91 | 53.1° | 81.3° |
| C74 | C73 | C75 | H92 | 173.1° | 38.7° |
| C74 | C73 | C75 | H93 | 66.9° | 158.7° |
| C73 | C74 | N12 | C76 | 179.7° | 178.7° |
| C73 | C74 | N12 | C80 | 0.6° | 1.3° |
| C74 | C73 | N11 | C69 | 142.9° | 153.2° |
| C75 | C73 | C74 | O16 | 96.5° | 96.3° |
| C73 | C75 | H91 | H92 | 120.0° | 120.0° |
| C73 | C75 | H91 | H93 | 120.0° | 120.0° |
| C73 | C75 | H92 | H93 | 120.0° | 120.0° |
| C75 | C73 | N11 | C69 | 90.4° | 33.4° |
| C75 | C73 | C74 | N12 | 83.1° | 83.6° |
| H90 | C73 | C74 | O16 | 148.5° | 143.2° |
| H90 | C73 | C75 | H91 | 62.2° | 158.3° |
| H90 | C73 | C75 | H92 | 57.8° | 81.6° |
| H90 | C73 | C75 | H93 | 177.8° | 38.3° |
| H90 | C73 | N11 | C69 | 26.8° | 87.1° |
| H90 | C73 | C74 | N12 | 31.9° | 36.8° |
| O16 | C74 | N12 | C76 | 0.2° | 1.3° |
| O16 | C74 | N12 | C80 | 179.9° | 178.8° |
| H91 | C75 | H92 | H93 | 120.0° | 120.0° |
| C76 | N12 | C80 | C74 | 179.7° | 179.9° |
| N12 | C76 | C77 | C78 | 111.5° | 118.8° |
| N12 | C76 | C77 | H94 | 126.0° | 120.3° |
| N12 | C76 | C78 | H94 | 118.5° | 118.9° |
| N12 | C76 | C77 | O17 | 35.5° | 44.5° |
| N12 | C76 | C78 | C79 | 27.0° | 0.4° |
| N12 | C76 | C78 | H95 | 146.0° | 119.7° |
| N12 | C76 | C78 | H96 | 92.0° | 118.8° |
| C76 | N12 | C80 | C79 | 18.9° | 17.4° |
| C76 | N12 | C80 | H99 | 99.5° | 136.9° |
| C76 | N12 | C80 | H100 | 137.3° | 102.3° |
| N12 | C76 | C77 | N13 | 144.6° | 135.5° |
| C80 | N12 | C76 | C77 | 111.9° | 108.8° |
| C80 | N12 | C76 | C78 | 5.0° | 11.1° |
| C80 | N12 | C76 | H94 | 122.5° | 130.4° |
| N12 | C80 | C79 | C78 | 34.7° | 16.5° |
| N12 | C80 | C79 | H99 | 118.4° | 119.6° |
| N12 | C80 | C79 | H100 | 118.4° | 119.6° |
| N12 | C80 | C79 | H97 | 84.4° | 135.4° |
| N12 | C80 | C79 | H98 | 153.7° | 102.5° |
| N12 | C80 | H99 | H100 | 124.6° | 120.8° |
| C77 | C76 | C78 | H94 | 122.8° | 121.1° |
| C76 | C77 | O17 | N13 | 179.9° | 179.9° |
| C77 | C76 | C78 | C79 | 91.7° | 119.6° |
| C77 | C76 | C78 | H95 | 27.3° | 0.3° |
| C77 | C76 | C78 | H96 | 149.3° | 121.1° |
| C76 | C77 | N13 | C81 | 179.9° | 179.0° |
| C76 | C77 | N13 | H101 | 0.1° | 1.0° |
| C77 | C76 | N12 | C74 | 68.4° | 71.2° |
| C78 | C76 | C77 | O17 | 76.0° | 74.3° |
| C76 | C78 | C79 | H95 | 119.1° | 119.3° |
| C76 | C78 | C79 | H96 | 119.0° | 119.2° |
| C76 | C78 | H95 | H96 | 122.8° | 121.4° |
| C76 | C78 | C79 | C80 | 39.5° | 9.6° |
| C76 | C78 | C79 | H97 | 79.6° | 128.6° |
| C76 | C78 | C79 | H98 | 158.5° | 109.4° |
| C78 | C76 | N12 | C74 | 174.7° | 169.0° |
| C78 | C76 | C77 | N13 | 103.9° | 105.7° |
| H94 | C76 | C77 | O17 | 161.5° | 164.7° |
| H94 | C76 | C78 | C79 | 145.5° | 119.3° |
| H94 | C76 | C78 | H95 | 95.5° | 121.4° |
| H94 | C76 | C78 | H96 | 26.5° | 0.0° |
| H94 | C76 | N12 | C74 | 57.2° | 49.7° |
| H94 | C76 | C77 | N13 | 18.6° | 15.2° |
| O17 | C77 | N13 | C81 | 0.0° | 0.9° |
| O17 | C77 | N13 | H101 | 179.9° | 179.1° |
| C79 | C78 | H95 | H96 | 122.8° | 121.5° |
| C78 | C79 | C80 | H97 | 119.1° | 118.9° |
| C78 | C79 | C80 | H98 | 119.1° | 119.0° |
| C78 | C79 | H97 | H98 | 122.7° | 122.0° |
| C78 | C79 | C80 | H99 | 83.7° | 136.1° |
| C78 | C79 | C80 | H100 | 153.1° | 103.2° |
| H95 | C78 | C79 | C80 | 158.5° | 109.6° |
| H95 | C78 | C79 | H97 | 39.5° | 9.3° |
| H95 | C78 | C79 | H98 | 82.4° | 131.4° |
| H96 | C78 | C79 | C80 | 79.6° | 128.9° |
| H96 | C78 | C79 | H97 | 161.4° | 112.2° |
| H96 | C78 | C79 | H98 | 39.5° | 9.9° |
| C80 | C79 | H97 | H98 | 122.7° | 122.1° |
| C79 | C80 | H99 | H100 | 124.6° | 120.8° |
| C79 | C80 | N12 | C74 | 161.4° | 162.7° |
| H97 | C79 | C80 | H99 | 157.2° | 105.0° |
| H97 | C79 | C80 | H100 | 34.0° | 15.8° |
| H98 | C79 | C80 | H99 | 35.4° | 17.1° |
| H98 | C79 | C80 | H100 | 87.9° | 137.9° |
| H99 | C80 | N12 | C74 | 80.2° | 43.1° |
| H100 | C80 | N12 | C74 | 43.0° | 77.7° |
| C81 | N13 | H101 | C77 | 180.0° | 179.9° |
| N13 | C81 | C82 | C83 | 122.2° | 119.0° |
| N13 | C81 | C82 | H102 | 118.7° | 120.3° |
| N13 | C81 | C83 | H102 | 120.8° | 120.3° |
| N13 | C81 | C82 | O18 | 2.5° | 20.0° |
| N13 | C81 | C83 | H103 | 176.8° | 39.2° |
| N13 | C81 | C83 | H104 | 63.9° | 80.3° |
| N13 | C81 | C83 | S1 | 56.4° | 159.9° |
| N13 | C81 | C82 | N14 | 177.1° | 160.0° |
| H101 | N13 | C81 | C82 | 54.6° | 100.4° |
| H101 | N13 | C81 | C83 | 67.1° | 18.6° |
| H101 | N13 | C81 | H102 | 172.9° | 139.3° |
| C82 | C81 | C83 | H102 | 119.5° | 120.3° |
| C81 | C82 | O18 | N14 | 179.6° | 180.0° |
| C82 | C81 | C83 | H103 | 57.0° | 80.2° |
| C82 | C81 | C83 | H104 | 176.4° | 160.3° |
| C81 | C82 | N14 | C84 | 179.9° | 180.0° |
| C81 | C82 | N14 | H110 | 0.1° | 0.0° |
| C82 | C81 | C83 | S1 | 63.3° | 40.5° |
| C82 | C81 | N13 | C77 | 125.3° | 79.5° |
| C83 | C81 | C82 | O18 | 119.7° | 99.0° |
| C81 | C83 | H103 | H104 | 118.9° | 119.0° |
| C81 | C83 | H103 | S1 | 122.1° | 121.1° |
| C81 | C83 | H104 | S1 | 122.1° | 120.3° |
| C83 | C81 | N13 | C77 | 113.0° | 161.4° |
| C83 | C81 | C82 | N14 | 60.7° | 81.0° |
| H102 | C81 | C82 | O18 | 121.2° | 140.3° |
| H102 | C81 | C83 | H103 | 62.4° | 159.5° |
| H102 | C81 | C83 | H104 | 56.9° | 40.0° |
| H102 | C81 | C83 | S1 | 177.2° | 79.8° |
| H102 | C81 | N13 | C77 | 7.1° | 40.7° |
| H102 | C81 | C82 | N14 | 58.4° | 39.7° |
| O18 | C82 | N14 | C84 | 0.5° | 0.0° |
| O18 | C82 | N14 | H110 | 179.5° | 179.9° |
| H103 | C83 | H104 | S1 | 119.0° | 119.9° |
| N14 | C84 | C85 | H105 | 120.4° | 120.0° |
| N14 | C84 | C85 | H106 | 120.5° | 120.0° |
| N14 | C84 | H105 | H106 | 118.5° | 120.1° |
| N14 | C84 | C85 | H107 | 180.0° | 60.0° |
| N14 | C84 | C85 | H108 | 60.0° | 60.0° |
| N14 | C84 | C85 | H109 | 60.0° | 180.0° |
| C84 | N14 | H110 | C82 | 180.0° | 179.9° |
| C85 | C84 | H105 | H106 | 118.6° | 119.9° |
| C84 | C85 | H107 | H108 | 120.0° | 120.0° |
| C84 | C85 | H107 | H109 | 120.0° | 120.0° |
| C84 | C85 | H108 | H109 | 120.0° | 120.0° |
| C85 | C84 | N14 | H110 | 133.0° | 0.1° |
| C85 | C84 | N14 | C82 | 47.0° | 180.0° |
| H105 | C84 | C85 | H107 | 59.5° | 180.0° |
| H105 | C84 | C85 | H108 | 179.5° | 60.0° |
| H105 | C84 | C85 | H109 | 60.4° | 60.0° |
| H105 | C84 | N14 | H110 | 12.5° | 119.9° |
| H105 | C84 | N14 | C82 | 167.5° | 60.0° |
| H106 | C84 | C85 | H107 | 59.6° | 60.0° |
| H106 | C84 | C85 | H108 | 60.4° | 180.0° |
| H106 | C84 | C85 | H109 | 179.5° | 60.0° |
| H106 | C84 | N14 | H110 | 106.6° | 120.0° |
| H106 | C84 | N14 | C82 | 73.5° | 60.1° |
| H107 | C85 | H108 | H109 | 120.0° | 120.0° |
