PRD_001088
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.26Å | |
| C4 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| N2 | C5 | sing | 1.46Å | 1.48Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C15 | sing | 1.51Å | 1.54Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | O4 | doub | 1.21Å | 1.26Å | |
| N4 | C16 | sing | 1.46Å | 1.46Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C26 | sing | 1.51Å | 1.53Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.46Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.34Å | 1.37Å | Aromatic |
| C18 | C25 | sing | 1.47Å | 1.42Å | Aromatic |
| C19 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| N5 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | O5 | doub | 1.21Å | 1.22Å | |
| N6 | C27 | sing | 1.47Å | 1.45Å | |
| N6 | C30 | sing | 1.47Å | 1.48Å | |
| C27 | C28 | sing | 1.54Å | 1.46Å | |
| C27 | C31 | sing | 1.51Å | 1.51Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.55Å | 1.61Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.55Å | 1.60Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | O6 | doub | 1.21Å | 1.24Å | |
| N7 | C32 | sing | 1.46Å | 1.46Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | C37 | sing | 1.51Å | 1.48Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.55Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | doub | 1.21Å | 1.26Å | |
| N8 | C38 | sing | 1.46Å | 1.47Å | |
| N8 | H45 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | C40 | sing | 1.51Å | 1.53Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| C39 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C40 | O8 | doub | 1.21Å | 1.25Å | |
| N9 | C41 | sing | 1.47Å | 1.49Å | |
| N9 | H50 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.51Å | |
| C41 | C43 | sing | 1.53Å | 1.53Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C42 | O9 | doub | 1.21Å | 1.22Å | |
| C43 | C44 | sing | 1.51Å | 1.53Å | |
| C43 | H52 | sing | 1.09Å | 1.10Å | |
| C43 | H53 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | H54 | sing | 1.08Å | 1.08Å | |
| C46 | C48 | doub | 1.38Å | 1.43Å | Aromatic |
| C46 | H55 | sing | 1.08Å | 1.08Å | |
| C47 | C49 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | H56 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | H57 | sing | 1.08Å | 1.08Å | |
| C49 | H58 | sing | 1.08Å | 1.08Å | |
| N10 | C50 | sing | 1.47Å | 1.45Å | |
| N10 | H59 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.53Å | 1.55Å | |
| C50 | H60 | sing | 1.09Å | 1.10Å | |
| C51 | O10 | doub | 1.21Å | 1.22Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C52 | H61 | sing | 1.09Å | 1.10Å | |
| C52 | H62 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.51Å | 1.51Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C54 | O11 | doub | 1.21Å | 1.26Å | |
| C54 | O12 | sing | 1.34Å | 1.24Å | |
| O12 | H65 | sing | 0.97Å | 0.95Å | |
| N11 | C55 | sing | 1.46Å | 1.49Å | |
| N11 | H66 | sing | 0.97Å | 1.00Å | |
| C55 | C56 | sing | 1.53Å | 1.47Å | |
| C55 | C57 | sing | 1.51Å | 1.52Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å | |
| C56 | H68 | sing | 1.09Å | 1.10Å | |
| C56 | H69 | sing | 1.09Å | 1.10Å | |
| C56 | H70 | sing | 1.09Å | 1.10Å | |
| C57 | O13 | doub | 1.21Å | 1.25Å | |
| N12 | C58 | sing | 1.46Å | 1.48Å | |
| N12 | H71 | sing | 0.97Å | 1.00Å | |
| C58 | C59 | sing | 1.53Å | 1.55Å | |
| C58 | C63 | sing | 1.51Å | 1.49Å | |
| C58 | H72 | sing | 1.09Å | 1.10Å | |
| C59 | C60 | sing | 1.53Å | 1.53Å | |
| C59 | H73 | sing | 1.09Å | 1.10Å | |
| C59 | H74 | sing | 1.09Å | 1.10Å | |
| C60 | C61 | sing | 1.53Å | 1.53Å | |
| C60 | C62 | sing | 1.53Å | 1.54Å | |
| C60 | H75 | sing | 1.09Å | 1.10Å | |
| C61 | H76 | sing | 1.09Å | 1.10Å | |
| C61 | H77 | sing | 1.09Å | 1.10Å | |
| C61 | H78 | sing | 1.09Å | 1.10Å | |
| C62 | H79 | sing | 1.09Å | 1.10Å | |
| C62 | H80 | sing | 1.09Å | 1.10Å | |
| C62 | H81 | sing | 1.09Å | 1.10Å | |
| C63 | O14 | doub | 1.21Å | 1.24Å | |
| N13 | C64 | sing | 1.47Å | 1.43Å | |
| N13 | H82 | sing | 0.97Å | 1.00Å | |
| C64 | C65 | sing | 1.53Å | 1.53Å | |
| C64 | C69 | sing | 1.51Å | 1.52Å | |
| C64 | H83 | sing | 1.09Å | 1.10Å | |
| C65 | C66 | sing | 1.53Å | 1.53Å | |
| C65 | H84 | sing | 1.09Å | 1.10Å | |
| C65 | H85 | sing | 1.09Å | 1.10Å | |
| C66 | C67 | sing | 1.53Å | 1.51Å | |
| C66 | C68 | sing | 1.53Å | 1.52Å | |
| C66 | H86 | sing | 1.09Å | 1.10Å | |
| C67 | H87 | sing | 1.09Å | 1.10Å | |
| C67 | H88 | sing | 1.09Å | 1.10Å | |
| C67 | H89 | sing | 1.09Å | 1.10Å | |
| C68 | H90 | sing | 1.09Å | 1.10Å | |
| C68 | H91 | sing | 1.09Å | 1.10Å | |
| C68 | H92 | sing | 1.09Å | 1.10Å | |
| C69 | O15 | doub | 1.21Å | 1.23Å | |
| N14 | C70 | sing | 1.47Å | 1.44Å | |
| N14 | H93 | sing | 0.97Å | 1.00Å | |
| C70 | C71 | sing | 1.53Å | 1.55Å | |
| C70 | C75 | sing | 1.51Å | 1.52Å | |
| C70 | H94 | sing | 1.09Å | 1.10Å | |
| C71 | C72 | sing | 1.53Å | 1.52Å | |
| C71 | H95 | sing | 1.09Å | 1.10Å | |
| C71 | H96 | sing | 1.09Å | 1.10Å | |
| C72 | C73 | sing | 1.53Å | 1.53Å | |
| C72 | H97 | sing | 1.09Å | 1.10Å | |
| C72 | H98 | sing | 1.09Å | 1.10Å | |
| C73 | N15 | sing | 1.47Å | 1.47Å | |
| C73 | H99 | sing | 1.09Å | 1.10Å | |
| C73 | H100 | sing | 1.09Å | 1.10Å | |
| N15 | C74 | sing | 1.37Å | 1.36Å | |
| N15 | H101 | sing | 0.97Å | 1.00Å | |
| C74 | N16 | sing | 1.33Å | 1.34Å | |
| C74 | N17 | doub | 1.33Å | 1.34Å | |
| N16 | H102 | sing | 0.97Å | 1.00Å | |
| N16 | H103 | sing | 0.97Å | 1.00Å | |
| N17 | H104 | sing | 0.97Å | 1.00Å | |
| N17 | H105 | sing | 0.97Å | 1.00Å | |
| C75 | O16 | doub | 1.21Å | 1.23Å | |
| C75 | O17 | sing | 1.34Å | 1.25Å | |
| O17 | H106 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| C26 | N6 | sing | 1.35Å | 1.36Å | |
| C31 | N7 | sing | 1.35Å | 1.33Å | |
| C37 | N8 | sing | 1.35Å | 1.32Å | |
| C40 | N9 | sing | 1.35Å | 1.33Å | |
| C42 | N10 | sing | 1.35Å | 1.34Å | |
| C51 | N11 | sing | 1.35Å | 1.34Å | |
| C57 | N12 | sing | 1.35Å | 1.33Å | |
| C63 | N13 | sing | 1.35Å | 1.33Å | |
| C69 | N14 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 110.7° | 109.5° |
| N1 | C1 | C3 | 109.8° | 109.5° |
| N1 | C1 | H3 | 110.1° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 105.7° | 109.5° |
| C2 | C1 | H3 | 110.1° | 109.5° |
| C1 | C2 | O1 | 118.8° | 120.0° |
| C1 | C2 | N2 | 117.9° | 120.0° |
| C3 | C1 | H3 | 110.3° | 109.5° |
| C1 | C3 | C4 | 109.7° | 109.5° |
| C1 | C3 | H4 | 109.4° | 109.5° |
| C1 | C3 | H5 | 109.4° | 109.5° |
| O1 | C2 | N2 | 123.3° | 120.0° |
| C4 | C3 | H4 | 109.4° | 109.5° |
| C4 | C3 | H5 | 109.4° | 109.5° |
| C3 | C4 | O2 | 116.2° | 120.1° |
| C3 | C4 | O3 | 120.1° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| O2 | C4 | O3 | 123.7° | 120.0° |
| C4 | O3 | H6 | 109.5° | 117.0° |
| C5 | N2 | H7 | 118.9° | 120.0° |
| N2 | C5 | C6 | 110.1° | 109.5° |
| N2 | C5 | C15 | 112.0° | 109.5° |
| N2 | C5 | H8 | 108.3° | 109.5° |
| C5 | N2 | C2 | 122.2° | 120.0° |
| H7 | N2 | C2 | 118.9° | 120.0° |
| C6 | C5 | C15 | 111.2° | 109.5° |
| C6 | C5 | H8 | 107.5° | 109.5° |
| C5 | C6 | C7 | 115.0° | 109.5° |
| C5 | C6 | H9 | 108.1° | 109.5° |
| C5 | C6 | H10 | 108.1° | 109.5° |
| C15 | C5 | H8 | 107.6° | 109.4° |
| C5 | C15 | O4 | 121.9° | 120.0° |
| C5 | C15 | N4 | 114.9° | 120.0° |
| C7 | C6 | H9 | 108.1° | 109.5° |
| C7 | C6 | H10 | 108.1° | 109.5° |
| C6 | C7 | C8 | 126.7° | 126.5° |
| C6 | C7 | C14 | 127.2° | 126.5° |
| H9 | C6 | H10 | 109.4° | 109.4° |
| C8 | C7 | C14 | 106.1° | 107.0° |
| C7 | C8 | N3 | 110.2° | 110.0° |
| C7 | C8 | H11 | 124.9° | 125.0° |
| C7 | C14 | C9 | 107.1° | 106.0° |
| C7 | C14 | C13 | 134.0° | 134.0° |
| N3 | C8 | H11 | 124.9° | 125.0° |
| C8 | N3 | C9 | 108.9° | 109.9° |
| C8 | N3 | H12 | 125.6° | 125.1° |
| C9 | N3 | H12 | 125.6° | 125.1° |
| N3 | C9 | C10 | 129.6° | 133.5° |
| N3 | C9 | C14 | 107.8° | 107.2° |
| C10 | C9 | C14 | 122.6° | 119.3° |
| C9 | C10 | C11 | 117.7° | 119.7° |
| C9 | C10 | H13 | 121.2° | 120.1° |
| C9 | C14 | C13 | 119.0° | 120.0° |
| C11 | C10 | H13 | 121.1° | 120.1° |
| C10 | C11 | C12 | 121.1° | 120.7° |
| C10 | C11 | H14 | 119.5° | 119.6° |
| C12 | C11 | H14 | 119.5° | 119.6° |
| C11 | C12 | C13 | 121.4° | 120.5° |
| C11 | C12 | H15 | 119.3° | 119.8° |
| C13 | C12 | H15 | 119.3° | 119.7° |
| C12 | C13 | C14 | 118.2° | 119.8° |
| C12 | C13 | H16 | 120.9° | 120.1° |
| C14 | C13 | H16 | 120.9° | 120.1° |
| O4 | C15 | N4 | 123.2° | 120.0° |
| C16 | N4 | H17 | 119.8° | 120.0° |
| N4 | C16 | C17 | 110.3° | 109.5° |
| N4 | C16 | C26 | 111.9° | 109.5° |
| N4 | C16 | H18 | 109.4° | 109.4° |
| C16 | N4 | C15 | 120.4° | 120.0° |
| H17 | N4 | C15 | 119.8° | 120.0° |
| C17 | C16 | C26 | 108.5° | 109.5° |
| C17 | C16 | H18 | 108.3° | 109.4° |
| C16 | C17 | C18 | 109.0° | 109.5° |
| C16 | C17 | H19 | 109.6° | 109.5° |
| C16 | C17 | H20 | 109.6° | 109.5° |
| C26 | C16 | H18 | 108.4° | 109.4° |
| C16 | C26 | O5 | 118.5° | 120.0° |
| C16 | C26 | N6 | 119.2° | 120.0° |
| C18 | C17 | H19 | 109.6° | 109.4° |
| C18 | C17 | H20 | 109.6° | 109.5° |
| C17 | C18 | C19 | 127.4° | 126.5° |
| C17 | C18 | C25 | 125.5° | 126.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| C19 | C18 | C25 | 106.7° | 107.0° |
| C18 | C19 | N5 | 109.7° | 110.0° |
| C18 | C19 | H21 | 125.1° | 125.0° |
| C18 | C25 | C20 | 107.1° | 106.1° |
| C18 | C25 | C24 | 133.7° | 134.0° |
| N5 | C19 | H21 | 125.1° | 125.0° |
| C19 | N5 | C20 | 108.5° | 109.9° |
| C19 | N5 | H22 | 125.8° | 125.1° |
| C20 | N5 | H22 | 125.7° | 125.1° |
| N5 | C20 | C21 | 130.1° | 133.5° |
| N5 | C20 | C25 | 107.8° | 107.1° |
| C21 | C20 | C25 | 122.1° | 119.4° |
| C20 | C21 | C22 | 117.3° | 119.8° |
| C20 | C21 | H23 | 121.3° | 120.2° |
| C20 | C25 | C24 | 119.2° | 119.9° |
| C22 | C21 | H23 | 121.3° | 120.1° |
| C21 | C22 | C23 | 121.8° | 120.7° |
| C21 | C22 | H24 | 119.1° | 119.7° |
| C23 | C22 | H24 | 119.1° | 119.7° |
| C22 | C23 | C24 | 120.8° | 120.5° |
| C22 | C23 | H25 | 119.6° | 119.8° |
| C24 | C23 | H25 | 119.6° | 119.7° |
| C23 | C24 | C25 | 118.8° | 119.8° |
| C23 | C24 | H26 | 120.6° | 120.1° |
| C25 | C24 | H26 | 120.6° | 120.1° |
| O5 | C26 | N6 | 122.3° | 120.0° |
| C27 | N6 | C30 | 106.5° | 108.7° |
| N6 | C27 | C28 | 105.6° | 107.3° |
| N6 | C27 | C31 | 127.2° | 109.9° |
| N6 | C27 | H27 | 97.9° | 109.9° |
| C27 | N6 | C26 | 135.4° | 125.7° |
| N6 | C30 | C29 | 101.3° | 104.7° |
| N6 | C30 | H32 | 111.5° | 110.4° |
| N6 | C30 | H33 | 111.5° | 110.4° |
| C30 | N6 | C26 | 118.0° | 125.7° |
| C28 | C27 | C31 | 121.6° | 109.9° |
| C28 | C27 | H27 | 97.9° | 109.9° |
| C27 | C28 | C29 | 94.4° | 103.0° |
| C27 | C28 | H28 | 113.1° | 110.7° |
| C27 | C28 | H29 | 113.1° | 110.7° |
| C31 | C27 | H27 | 97.6° | 110.0° |
| C27 | C31 | O6 | 121.7° | 120.0° |
| C27 | C31 | N7 | 112.9° | 120.0° |
| C29 | C28 | H28 | 113.1° | 110.7° |
| C29 | C28 | H29 | 113.1° | 110.8° |
| C28 | C29 | C30 | 103.9° | 101.4° |
| C28 | C29 | H30 | 110.8° | 111.0° |
| C28 | C29 | H31 | 110.8° | 111.0° |
| H28 | C28 | H29 | 109.5° | 110.8° |
| C30 | C29 | H30 | 110.8° | 111.2° |
| C30 | C29 | H31 | 110.8° | 110.9° |
| C29 | C30 | H32 | 111.5° | 110.6° |
| C29 | C30 | H33 | 111.5° | 110.3° |
| H30 | C29 | H31 | 109.4° | 110.9° |
| H32 | C30 | H33 | 109.5° | 110.4° |
| O6 | C31 | N7 | 124.8° | 120.0° |
| C32 | N7 | H34 | 119.1° | 120.0° |
| N7 | C32 | C33 | 110.7° | 109.5° |
| N7 | C32 | C37 | 114.0° | 109.5° |
| N7 | C32 | H35 | 108.9° | 109.5° |
| C32 | N7 | C31 | 121.7° | 120.0° |
| H34 | N7 | C31 | 119.2° | 120.0° |
| C33 | C32 | C37 | 106.6° | 109.5° |
| C33 | C32 | H35 | 107.9° | 109.4° |
| C32 | C33 | C34 | 111.4° | 109.5° |
| C32 | C33 | H36 | 109.0° | 109.5° |
| C32 | C33 | H37 | 109.0° | 109.5° |
| C37 | C32 | H35 | 108.5° | 109.4° |
| C32 | C37 | O7 | 120.2° | 120.0° |
| C32 | C37 | N8 | 116.1° | 120.0° |
| C34 | C33 | H36 | 109.0° | 109.5° |
| C34 | C33 | H37 | 109.0° | 109.4° |
| C33 | C34 | C35 | 111.0° | 109.4° |
| C33 | C34 | C36 | 113.2° | 109.5° |
| C33 | C34 | H38 | 107.5° | 109.5° |
| H36 | C33 | H37 | 109.5° | 109.5° |
| C35 | C34 | C36 | 109.6° | 109.5° |
| C35 | C34 | H38 | 107.8° | 109.5° |
| C34 | C35 | H39 | 109.5° | 109.5° |
| C34 | C35 | H40 | 109.5° | 109.4° |
| C34 | C35 | H41 | 109.4° | 109.5° |
| C36 | C34 | H38 | 107.6° | 109.5° |
| C34 | C36 | H42 | 109.5° | 109.5° |
| C34 | C36 | H43 | 109.4° | 109.4° |
| C34 | C36 | H44 | 109.5° | 109.5° |
| H39 | C35 | H40 | 109.5° | 109.5° |
| H39 | C35 | H41 | 109.5° | 109.5° |
| H40 | C35 | H41 | 109.5° | 109.5° |
| H42 | C36 | H43 | 109.5° | 109.5° |
| H42 | C36 | H44 | 109.4° | 109.5° |
| H43 | C36 | H44 | 109.5° | 109.5° |
| O7 | C37 | N8 | 123.5° | 120.0° |
| C38 | N8 | H45 | 119.2° | 119.9° |
| N8 | C38 | C39 | 111.3° | 109.5° |
| N8 | C38 | C40 | 111.6° | 109.5° |
| N8 | C38 | H46 | 108.5° | 109.5° |
| C38 | N8 | C37 | 121.6° | 120.0° |
| H45 | N8 | C37 | 119.2° | 120.1° |
| C39 | C38 | C40 | 110.0° | 109.5° |
| C39 | C38 | H46 | 107.6° | 109.4° |
| C38 | C39 | H47 | 109.5° | 109.4° |
| C38 | C39 | H48 | 109.4° | 109.5° |
| C38 | C39 | H49 | 109.5° | 109.5° |
| C40 | C38 | H46 | 107.7° | 109.5° |
| C38 | C40 | O8 | 120.8° | 120.0° |
| C38 | C40 | N9 | 116.3° | 120.0° |
| H47 | C39 | H48 | 109.5° | 109.4° |
| H47 | C39 | H49 | 109.5° | 109.5° |
| H48 | C39 | H49 | 109.5° | 109.5° |
| O8 | C40 | N9 | 122.9° | 120.0° |
| C41 | N9 | H50 | 119.0° | 120.0° |
| N9 | C41 | C42 | 108.6° | 109.5° |
| N9 | C41 | C43 | 111.5° | 109.4° |
| N9 | C41 | H51 | 109.8° | 109.4° |
| C41 | N9 | C40 | 121.9° | 120.0° |
| H50 | N9 | C40 | 119.0° | 120.0° |
| C42 | C41 | C43 | 108.1° | 109.5° |
| C42 | C41 | H51 | 109.6° | 109.5° |
| C41 | C42 | O9 | 119.9° | 120.0° |
| C41 | C42 | N10 | 117.1° | 120.0° |
| C43 | C41 | H51 | 109.3° | 109.5° |
| C41 | C43 | C44 | 114.0° | 109.5° |
| C41 | C43 | H52 | 108.3° | 109.4° |
| C41 | C43 | H53 | 108.3° | 109.5° |
| O9 | C42 | N10 | 123.0° | 120.0° |
| C44 | C43 | H52 | 108.4° | 109.5° |
| C44 | C43 | H53 | 108.3° | 109.5° |
| C43 | C44 | C45 | 120.9° | 120.0° |
| C43 | C44 | C46 | 120.6° | 120.0° |
| H52 | C43 | H53 | 109.5° | 109.5° |
| C45 | C44 | C46 | 118.5° | 120.0° |
| C44 | C45 | C47 | 121.0° | 120.0° |
| C44 | C45 | H54 | 119.5° | 120.0° |
| C44 | C46 | C48 | 121.3° | 120.0° |
| C44 | C46 | H55 | 119.4° | 120.0° |
| C47 | C45 | H54 | 119.6° | 120.0° |
| C45 | C47 | C49 | 120.4° | 120.0° |
| C45 | C47 | H56 | 119.8° | 120.0° |
| C48 | C46 | H55 | 119.4° | 120.0° |
| C46 | C48 | C49 | 119.8° | 120.0° |
| C46 | C48 | H57 | 120.1° | 120.0° |
| C49 | C47 | H56 | 119.8° | 120.0° |
| C47 | C49 | C48 | 119.0° | 120.0° |
| C47 | C49 | H58 | 120.5° | 120.0° |
| C49 | C48 | H57 | 120.1° | 120.0° |
| C48 | C49 | H58 | 120.5° | 120.0° |
| C50 | N10 | H59 | 119.5° | 120.0° |
| N10 | C50 | C51 | 110.6° | 109.5° |
| N10 | C50 | C52 | 107.0° | 109.5° |
| N10 | C50 | H60 | 110.7° | 109.5° |
| C50 | N10 | C42 | 121.0° | 120.0° |
| H59 | N10 | C42 | 119.5° | 120.0° |
| C51 | C50 | C52 | 109.9° | 109.5° |
| C51 | C50 | H60 | 109.5° | 109.5° |
| C50 | C51 | O10 | 119.3° | 120.0° |
| C50 | C51 | N11 | 118.0° | 120.0° |
| C52 | C50 | H60 | 109.2° | 109.4° |
| C50 | C52 | C53 | 110.8° | 109.5° |
| C50 | C52 | H61 | 109.1° | 109.5° |
| C50 | C52 | H62 | 109.2° | 109.4° |
| O10 | C51 | N11 | 122.7° | 120.0° |
| C53 | C52 | H61 | 109.2° | 109.5° |
| C53 | C52 | H62 | 109.1° | 109.5° |
| C52 | C53 | C54 | 111.3° | 109.5° |
| C52 | C53 | H63 | 109.0° | 109.5° |
| C52 | C53 | H64 | 109.0° | 109.5° |
| H61 | C52 | H62 | 109.4° | 109.5° |
| C54 | C53 | H63 | 109.0° | 109.4° |
| C54 | C53 | H64 | 109.0° | 109.5° |
| C53 | C54 | O11 | 119.7° | 120.0° |
| C53 | C54 | O12 | 115.8° | 120.0° |
| H63 | C53 | H64 | 109.5° | 109.5° |
| O11 | C54 | O12 | 124.4° | 120.0° |
| C54 | O12 | H65 | 109.5° | 117.0° |
| C55 | N11 | H66 | 118.9° | 120.0° |
| N11 | C55 | C56 | 111.9° | 109.5° |
| N11 | C55 | C57 | 108.3° | 109.5° |
| N11 | C55 | H67 | 109.0° | 109.5° |
| C55 | N11 | C51 | 122.2° | 120.0° |
| H66 | N11 | C51 | 118.9° | 120.0° |
| C56 | C55 | C57 | 109.8° | 109.4° |
| C56 | C55 | H67 | 109.2° | 109.4° |
| C55 | C56 | H68 | 109.5° | 109.4° |
| C55 | C56 | H69 | 109.5° | 109.5° |
| C55 | C56 | H70 | 109.5° | 109.4° |
| C57 | C55 | H67 | 108.6° | 109.5° |
| C55 | C57 | O13 | 121.2° | 120.0° |
| C55 | C57 | N12 | 116.2° | 120.0° |
| H68 | C56 | H69 | 109.5° | 109.5° |
| H68 | C56 | H70 | 109.5° | 109.5° |
| H69 | C56 | H70 | 109.5° | 109.5° |
| O13 | C57 | N12 | 122.6° | 120.0° |
| C58 | N12 | H71 | 120.5° | 120.1° |
| N12 | C58 | C59 | 113.8° | 109.5° |
| N12 | C58 | C63 | 114.6° | 109.5° |
| N12 | C58 | H72 | 107.4° | 109.5° |
| C58 | N12 | C57 | 119.1° | 120.0° |
| H71 | N12 | C57 | 120.4° | 119.9° |
| C59 | C58 | C63 | 106.8° | 109.5° |
| C59 | C58 | H72 | 106.6° | 109.5° |
| C58 | C59 | C60 | 107.3° | 109.5° |
| C58 | C59 | H73 | 110.0° | 109.5° |
| C58 | C59 | H74 | 110.0° | 109.4° |
| C63 | C58 | H72 | 107.2° | 109.5° |
| C58 | C63 | O14 | 120.2° | 120.0° |
| C58 | C63 | N13 | 116.0° | 120.0° |
| C60 | C59 | H73 | 110.0° | 109.5° |
| C60 | C59 | H74 | 110.0° | 109.5° |
| C59 | C60 | C61 | 111.9° | 109.4° |
| C59 | C60 | C62 | 113.4° | 109.5° |
| C59 | C60 | H75 | 107.7° | 109.5° |
| H73 | C59 | H74 | 109.5° | 109.5° |
| C61 | C60 | C62 | 108.4° | 109.4° |
| C61 | C60 | H75 | 107.7° | 109.5° |
| C60 | C61 | H76 | 109.5° | 109.5° |
| C60 | C61 | H77 | 109.5° | 109.5° |
| C60 | C61 | H78 | 109.5° | 109.5° |
| C62 | C60 | H75 | 107.6° | 109.5° |
| C60 | C62 | H79 | 109.5° | 109.4° |
| C60 | C62 | H80 | 109.5° | 109.5° |
| C60 | C62 | H81 | 109.4° | 109.5° |
| H76 | C61 | H77 | 109.5° | 109.4° |
| H76 | C61 | H78 | 109.4° | 109.5° |
| H77 | C61 | H78 | 109.5° | 109.5° |
| H79 | C62 | H80 | 109.4° | 109.5° |
| H79 | C62 | H81 | 109.5° | 109.4° |
| H80 | C62 | H81 | 109.5° | 109.5° |
| O14 | C63 | N13 | 123.9° | 120.0° |
| C64 | N13 | H82 | 118.9° | 120.0° |
| N13 | C64 | C65 | 110.8° | 109.5° |
| N13 | C64 | C69 | 106.8° | 109.5° |
| N13 | C64 | H83 | 110.3° | 109.5° |
| C64 | N13 | C63 | 122.2° | 120.0° |
| H82 | N13 | C63 | 118.9° | 120.0° |
| C65 | C64 | C69 | 110.8° | 109.5° |
| C65 | C64 | H83 | 109.0° | 109.4° |
| C64 | C65 | C66 | 121.3° | 109.5° |
| C64 | C65 | H84 | 106.4° | 109.5° |
| C64 | C65 | H85 | 106.4° | 109.5° |
| C69 | C64 | H83 | 109.1° | 109.5° |
| C64 | C69 | O15 | 120.3° | 120.0° |
| C64 | C69 | N14 | 116.2° | 119.9° |
| C66 | C65 | H84 | 106.4° | 109.5° |
| C66 | C65 | H85 | 106.4° | 109.5° |
| C65 | C66 | C67 | 115.0° | 109.5° |
| C65 | C66 | C68 | 110.5° | 109.5° |
| C65 | C66 | H86 | 107.3° | 109.4° |
| H84 | C65 | H85 | 109.5° | 109.4° |
| C67 | C66 | C68 | 108.8° | 109.5° |
| C67 | C66 | H86 | 107.5° | 109.5° |
| C66 | C67 | H87 | 109.5° | 109.5° |
| C66 | C67 | H88 | 109.5° | 109.5° |
| C66 | C67 | H89 | 109.5° | 109.5° |
| C68 | C66 | H86 | 107.4° | 109.5° |
| C66 | C68 | H90 | 109.5° | 109.5° |
| C66 | C68 | H91 | 109.5° | 109.5° |
| C66 | C68 | H92 | 109.4° | 109.5° |
| H87 | C67 | H88 | 109.5° | 109.5° |
| H87 | C67 | H89 | 109.5° | 109.4° |
| H88 | C67 | H89 | 109.5° | 109.5° |
| H90 | C68 | H91 | 109.5° | 109.4° |
| H90 | C68 | H92 | 109.5° | 109.5° |
| H91 | C68 | H92 | 109.5° | 109.5° |
| O15 | C69 | N14 | 123.5° | 120.0° |
| C70 | N14 | H93 | 119.0° | 120.0° |
| N14 | C70 | C71 | 107.6° | 109.4° |
| N14 | C70 | C75 | 110.7° | 109.5° |
| N14 | C70 | H94 | 107.5° | 109.5° |
| C70 | N14 | C69 | 121.9° | 120.0° |
| H93 | N14 | C69 | 119.1° | 120.0° |
| C71 | C70 | C75 | 117.8° | 109.5° |
| C71 | C70 | H94 | 106.2° | 109.5° |
| C70 | C71 | C72 | 108.0° | 109.5° |
| C70 | C71 | H95 | 109.8° | 109.4° |
| C70 | C71 | H96 | 109.8° | 109.5° |
| C75 | C70 | H94 | 106.6° | 109.5° |
| C70 | C75 | O16 | 121.7° | 120.0° |
| C70 | C75 | O17 | 124.1° | 120.0° |
| C72 | C71 | H95 | 109.8° | 109.5° |
| C72 | C71 | H96 | 109.8° | 109.5° |
| C71 | C72 | C73 | 112.2° | 109.5° |
| C71 | C72 | H97 | 108.8° | 109.5° |
| C71 | C72 | H98 | 108.8° | 109.5° |
| H95 | C71 | H96 | 109.5° | 109.4° |
| C73 | C72 | H97 | 108.7° | 109.5° |
| C73 | C72 | H98 | 108.8° | 109.5° |
| C72 | C73 | N15 | 102.3° | 109.4° |
| C72 | C73 | H99 | 111.2° | 109.5° |
| C72 | C73 | H100 | 111.2° | 109.5° |
| H97 | C72 | H98 | 109.5° | 109.5° |
| N15 | C73 | H99 | 111.2° | 109.4° |
| N15 | C73 | H100 | 111.2° | 109.4° |
| C73 | N15 | C74 | 128.8° | 120.0° |
| C73 | N15 | H101 | 115.6° | 120.0° |
| H99 | C73 | H100 | 109.5° | 109.5° |
| C74 | N15 | H101 | 115.6° | 120.0° |
| N15 | C74 | N16 | 120.4° | 120.1° |
| N15 | C74 | N17 | 121.4° | 119.9° |
| N16 | C74 | N17 | 118.2° | 120.0° |
| C74 | N16 | H102 | 120.0° | 119.9° |
| C74 | N16 | H103 | 120.0° | 120.0° |
| C74 | N17 | H104 | 120.0° | 119.9° |
| C74 | N17 | H105 | 120.0° | 120.0° |
| H102 | N16 | H103 | 120.0° | 120.0° |
| H104 | N17 | H105 | 120.0° | 120.0° |
| O16 | C75 | O17 | 114.2° | 120.0° |
| C75 | O17 | H106 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 118.9° | 120.0° |
| N1 | C1 | C2 | H3 | 122.0° | 120.0° |
| N1 | C1 | C3 | H3 | 121.5° | 120.0° |
| N1 | C1 | C2 | O1 | 3.1° | 20.0° |
| N1 | C1 | C3 | C4 | 69.1° | 65.0° |
| N1 | C1 | C3 | H4 | 170.9° | 175.0° |
| N1 | C1 | C3 | H5 | 51.0° | 55.0° |
| N1 | C1 | C2 | N2 | 176.9° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 176.1° |
| H1 | N1 | C1 | C3 | 63.6° | 64.0° |
| H1 | N1 | C1 | H3 | 58.0° | 56.0° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 56.4° | 60.0° |
| H2 | N1 | C1 | H3 | 178.1° | 180.0° |
| C2 | C1 | C3 | H3 | 119.0° | 120.0° |
| C1 | C2 | O1 | N2 | 179.9° | 180.0° |
| C2 | C1 | C3 | C4 | 171.5° | 175.0° |
| C2 | C1 | C3 | H4 | 51.4° | 55.0° |
| C2 | C1 | C3 | H5 | 68.5° | 65.0° |
| C1 | C2 | N2 | C5 | 177.8° | 180.0° |
| C1 | C2 | N2 | H7 | 2.2° | 0.1° |
| C3 | C1 | C2 | O1 | 115.8° | 100.0° |
| C1 | C3 | C4 | H4 | 120.0° | 120.0° |
| C1 | C3 | C4 | H5 | 120.1° | 120.0° |
| C1 | C3 | H4 | H5 | 119.9° | 120.0° |
| C1 | C3 | C4 | O2 | 142.7° | 0.0° |
| C1 | C3 | C4 | O3 | 37.2° | 180.0° |
| C3 | C1 | C2 | N2 | 64.3° | 80.0° |
| H3 | C1 | C2 | O1 | 125.1° | 140.0° |
| H3 | C1 | C3 | C4 | 52.5° | 55.0° |
| H3 | C1 | C3 | H4 | 67.6° | 65.0° |
| H3 | C1 | C3 | H5 | 172.5° | 175.0° |
| H3 | C1 | C2 | N2 | 54.9° | 40.0° |
| O1 | C2 | N2 | C5 | 2.2° | 0.0° |
| O1 | C2 | N2 | H7 | 177.8° | 179.9° |
| C4 | C3 | H4 | H5 | 119.9° | 120.0° |
| C3 | C4 | O2 | O3 | 179.9° | 180.0° |
| C3 | C4 | O3 | H6 | 179.9° | 180.0° |
| H4 | C3 | C4 | O2 | 22.7° | 120.0° |
| H4 | C3 | C4 | O3 | 157.2° | 60.0° |
| H5 | C3 | C4 | O2 | 97.2° | 120.0° |
| H5 | C3 | C4 | O3 | 82.9° | 60.0° |
| O2 | C4 | O3 | H6 | 0.0° | 0.0° |
| C5 | N2 | H7 | C2 | 180.0° | 179.9° |
| N2 | C5 | C6 | C15 | 124.7° | 120.0° |
| N2 | C5 | C6 | H8 | 117.7° | 120.0° |
| N2 | C5 | C15 | H8 | 118.8° | 120.0° |
| N2 | C5 | C6 | C7 | 161.3° | 65.0° |
| N2 | C5 | C6 | H9 | 77.9° | 175.0° |
| N2 | C5 | C6 | H10 | 40.5° | 55.0° |
| N2 | C5 | C15 | O4 | 123.6° | 20.0° |
| N2 | C5 | C15 | N4 | 55.5° | 160.0° |
| H7 | N2 | C5 | C6 | 8.7° | 120.1° |
| H7 | N2 | C5 | C15 | 115.6° | 119.9° |
| H7 | N2 | C5 | H8 | 126.0° | 0.0° |
| C6 | C5 | C15 | H8 | 117.5° | 120.0° |
| C5 | C6 | C7 | H9 | 120.8° | 120.0° |
| C5 | C6 | C7 | H10 | 120.8° | 120.0° |
| C5 | C6 | H9 | H10 | 117.5° | 120.0° |
| C5 | C6 | C7 | C8 | 92.5° | 95.0° |
| C5 | C6 | C7 | C14 | 88.4° | 84.7° |
| C6 | C5 | C15 | O4 | 112.7° | 100.0° |
| C6 | C5 | N2 | C2 | 171.3° | 60.0° |
| C6 | C5 | C15 | N4 | 68.2° | 80.0° |
| C15 | C5 | C6 | C7 | 74.0° | 175.0° |
| C15 | C5 | C6 | H9 | 46.8° | 55.0° |
| C15 | C5 | C6 | H10 | 165.2° | 65.0° |
| C5 | C15 | O4 | N4 | 179.0° | 179.9° |
| C5 | C15 | N4 | C16 | 179.1° | 180.0° |
| C5 | C15 | N4 | H17 | 0.9° | 0.1° |
| C15 | C5 | N2 | C2 | 64.4° | 60.0° |
| H8 | C5 | C6 | C7 | 43.6° | 55.0° |
| H8 | C5 | C6 | H9 | 164.4° | 65.0° |
| H8 | C5 | C6 | H10 | 77.3° | 175.1° |
| H8 | C5 | C15 | O4 | 4.8° | 140.0° |
| H8 | C5 | N2 | C2 | 54.0° | 180.0° |
| H8 | C5 | C15 | N4 | 174.3° | 40.0° |
| C7 | C6 | H9 | H10 | 117.5° | 120.1° |
| C6 | C7 | C8 | C14 | 179.3° | 179.8° |
| C6 | C7 | C8 | N3 | 178.5° | 180.0° |
| C6 | C7 | C8 | H11 | 1.5° | 0.0° |
| C6 | C7 | C14 | C9 | 179.0° | 179.9° |
| C6 | C7 | C14 | C13 | 0.2° | 0.7° |
| H9 | C6 | C7 | C8 | 146.7° | 145.0° |
| H9 | C6 | C7 | C14 | 32.5° | 35.3° |
| H10 | C6 | C7 | C8 | 28.3° | 25.0° |
| H10 | C6 | C7 | C14 | 150.8° | 155.3° |
| C7 | C8 | N3 | H11 | 180.0° | 180.0° |
| C7 | C8 | N3 | C9 | 1.0° | 0.0° |
| C7 | C8 | N3 | H12 | 179.0° | 180.0° |
| C8 | C7 | C14 | C9 | 0.2° | 0.4° |
| C8 | C7 | C14 | C13 | 179.1° | 179.5° |
| C14 | C7 | C8 | N3 | 0.8° | 0.3° |
| C14 | C7 | C8 | H11 | 179.3° | 179.8° |
| C7 | C14 | C9 | N3 | 0.4° | 0.4° |
| C7 | C14 | C9 | C10 | 179.7° | 179.8° |
| C7 | C14 | C9 | C13 | 179.0° | 179.3° |
| C7 | C14 | C13 | C12 | 179.4° | 179.7° |
| C7 | C14 | C13 | H16 | 0.6° | 0.7° |
| C8 | N3 | C9 | H12 | 180.0° | 179.9° |
| C8 | N3 | C9 | C10 | 179.3° | 180.0° |
| C8 | N3 | C9 | C14 | 0.8° | 0.2° |
| H11 | C8 | N3 | C9 | 179.0° | 180.0° |
| H11 | C8 | N3 | H12 | 1.0° | 0.1° |
| N3 | C9 | C10 | C14 | 179.9° | 179.7° |
| N3 | C9 | C10 | C11 | 179.6° | 179.9° |
| N3 | C9 | C10 | H13 | 0.4° | 0.0° |
| N3 | C9 | C14 | C13 | 178.7° | 179.6° |
| H12 | N3 | C9 | C10 | 0.7° | 0.1° |
| H12 | N3 | C9 | C14 | 179.2° | 179.7° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.0° | 0.1° |
| C9 | C10 | C11 | H14 | 179.0° | 180.0° |
| C10 | C9 | C14 | C13 | 1.2° | 0.6° |
| C14 | C9 | C10 | C11 | 0.3° | 0.2° |
| C14 | C9 | C10 | H13 | 179.7° | 179.7° |
| C9 | C14 | C13 | C12 | 0.7° | 0.6° |
| C9 | C14 | C13 | H16 | 179.3° | 179.7° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.6° | 0.0° |
| C10 | C11 | C12 | H15 | 178.5° | 180.0° |
| H13 | C10 | C11 | C12 | 178.9° | 180.0° |
| H13 | C10 | C11 | H14 | 1.1° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.4° |
| C11 | C12 | C13 | H16 | 179.4° | 180.0° |
| H14 | C11 | C12 | C13 | 178.4° | 179.9° |
| H14 | C11 | C12 | H15 | 1.5° | 0.1° |
| C12 | C13 | C14 | H16 | 180.0° | 179.6° |
| H15 | C12 | C13 | C14 | 179.4° | 179.7° |
| H15 | C12 | C13 | H16 | 0.6° | 0.0° |
| O4 | C15 | N4 | C16 | 1.8° | 0.1° |
| O4 | C15 | N4 | H17 | 178.2° | 180.0° |
| C16 | N4 | H17 | C15 | 180.0° | 179.9° |
| N4 | C16 | C17 | C26 | 122.9° | 120.1° |
| N4 | C16 | C17 | H18 | 119.6° | 120.0° |
| N4 | C16 | C26 | H18 | 120.7° | 120.0° |
| N4 | C16 | C17 | C18 | 177.4° | 65.0° |
| N4 | C16 | C17 | H19 | 62.7° | 175.1° |
| N4 | C16 | C17 | H20 | 57.5° | 55.0° |
| N4 | C16 | C26 | O5 | 43.8° | 0.1° |
| N4 | C16 | C26 | N6 | 135.0° | 180.0° |
| H17 | N4 | C16 | C17 | 27.4° | 95.0° |
| H17 | N4 | C16 | C26 | 93.5° | 25.1° |
| H17 | N4 | C16 | H18 | 146.4° | 145.1° |
| C17 | C16 | C26 | H18 | 117.4° | 119.9° |
| C16 | C17 | C18 | H19 | 119.9° | 120.0° |
| C16 | C17 | C18 | H20 | 119.9° | 120.0° |
| C16 | C17 | H19 | H20 | 120.2° | 120.0° |
| C16 | C17 | C18 | C19 | 85.2° | 94.9° |
| C16 | C17 | C18 | C25 | 86.9° | 84.7° |
| C17 | C16 | C26 | O5 | 78.1° | 120.0° |
| C17 | C16 | N4 | C15 | 152.6° | 84.9° |
| C17 | C16 | C26 | N6 | 103.1° | 59.9° |
| C26 | C16 | C17 | C18 | 59.7° | 175.0° |
| C26 | C16 | C17 | H19 | 60.2° | 55.0° |
| C26 | C16 | C17 | H20 | 179.6° | 65.0° |
| C16 | C26 | O5 | N6 | 178.7° | 179.9° |
| C16 | C26 | N6 | C27 | 12.9° | 179.9° |
| C16 | C26 | N6 | C30 | 171.1° | 0.3° |
| C26 | C16 | N4 | C15 | 86.6° | 155.0° |
| H18 | C16 | C17 | C18 | 57.8° | 55.0° |
| H18 | C16 | C17 | H19 | 177.7° | 65.0° |
| H18 | C16 | C17 | H20 | 62.1° | 175.0° |
| H18 | C16 | C26 | O5 | 164.5° | 120.1° |
| H18 | C16 | N4 | C15 | 33.6° | 35.0° |
| H18 | C16 | C26 | N6 | 14.3° | 60.0° |
| C18 | C17 | H19 | H20 | 120.2° | 120.0° |
| C17 | C18 | C19 | C25 | 173.3° | 179.7° |
| C17 | C18 | C19 | N5 | 176.2° | 180.0° |
| C17 | C18 | C19 | H21 | 3.8° | 0.0° |
| C17 | C18 | C25 | C20 | 175.7° | 179.9° |
| C17 | C18 | C25 | C24 | 4.9° | 0.8° |
| H19 | C17 | C18 | C19 | 34.7° | 145.1° |
| H19 | C17 | C18 | C25 | 153.2° | 35.3° |
| H20 | C17 | C18 | C19 | 154.9° | 25.0° |
| H20 | C17 | C18 | C25 | 33.0° | 155.3° |
| C18 | C19 | N5 | H21 | 180.0° | 180.0° |
| C18 | C19 | N5 | C20 | 2.5° | 0.0° |
| C18 | C19 | N5 | H22 | 177.5° | 179.9° |
| C19 | C18 | C25 | C20 | 2.2° | 0.4° |
| C19 | C18 | C25 | C24 | 178.4° | 179.5° |
| C25 | C18 | C19 | N5 | 2.9° | 0.3° |
| C25 | C18 | C19 | H21 | 177.1° | 179.7° |
| C18 | C25 | C20 | N5 | 0.7° | 0.4° |
| C18 | C25 | C20 | C21 | 178.8° | 179.9° |
| C18 | C25 | C20 | C24 | 179.5° | 179.3° |
| C18 | C25 | C24 | C23 | 178.2° | 179.6° |
| C18 | C25 | C24 | H26 | 1.8° | 0.7° |
| C19 | N5 | C20 | H22 | 180.0° | 179.9° |
| C19 | N5 | C20 | C21 | 179.5° | 179.9° |
| C19 | N5 | C20 | C25 | 1.0° | 0.2° |
| H21 | C19 | N5 | C20 | 177.5° | 180.0° |
| H21 | C19 | N5 | H22 | 2.5° | 0.1° |
| N5 | C20 | C21 | C25 | 179.4° | 179.7° |
| N5 | C20 | C21 | C22 | 180.0° | 180.0° |
| N5 | C20 | C21 | H23 | 0.0° | 0.1° |
| N5 | C20 | C25 | C24 | 179.7° | 179.6° |
| H22 | N5 | C20 | C21 | 0.5° | 0.0° |
| H22 | N5 | C20 | C25 | 179.0° | 179.7° |
| C20 | C21 | C22 | H23 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | H24 | 179.1° | 180.0° |
| C21 | C20 | C25 | C24 | 0.7° | 0.6° |
| C25 | C20 | C21 | C22 | 0.6° | 0.3° |
| C25 | C20 | C21 | H23 | 179.4° | 179.8° |
| C20 | C25 | C24 | C23 | 1.2° | 0.6° |
| C20 | C25 | C24 | H26 | 178.8° | 179.8° |
| C21 | C22 | C23 | H24 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.5° | 0.0° |
| C21 | C22 | C23 | H25 | 178.5° | 180.0° |
| H23 | C21 | C22 | C23 | 179.1° | 180.0° |
| H23 | C21 | C22 | H24 | 0.9° | 0.0° |
| C22 | C23 | C24 | H25 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.6° | 0.3° |
| C22 | C23 | C24 | H26 | 178.4° | 180.0° |
| H24 | C22 | C23 | C24 | 178.6° | 180.0° |
| H24 | C22 | C23 | H25 | 1.5° | 0.0° |
| C23 | C24 | C25 | H26 | 180.0° | 179.6° |
| H25 | C23 | C24 | C25 | 178.4° | 179.7° |
| H25 | C23 | C24 | H26 | 1.6° | 0.1° |
| O5 | C26 | N6 | C27 | 165.9° | 0.0° |
| O5 | C26 | N6 | C30 | 10.2° | 179.7° |
| C27 | N6 | C30 | C26 | 177.1° | 179.7° |
| N6 | C27 | C28 | C31 | 155.4° | 119.4° |
| N6 | C27 | C28 | H27 | 100.6° | 119.4° |
| N6 | C27 | C31 | H27 | 106.0° | 121.1° |
| N6 | C27 | C28 | C29 | 52.6° | 22.2° |
| N6 | C27 | C28 | H28 | 64.9° | 140.6° |
| N6 | C27 | C28 | H29 | 170.0° | 96.2° |
| C27 | N6 | C30 | C29 | 16.2° | 24.5° |
| C27 | N6 | C30 | H32 | 102.5° | 94.5° |
| C27 | N6 | C30 | H33 | 134.8° | 143.2° |
| N6 | C27 | C31 | O6 | 154.0° | 0.0° |
| N6 | C27 | C31 | N7 | 34.8° | 180.0° |
| C30 | N6 | C27 | C28 | 47.0° | 1.3° |
| C30 | N6 | C27 | C31 | 106.6° | 118.1° |
| C30 | N6 | C27 | H27 | 147.5° | 120.7° |
| N6 | C30 | C29 | C28 | 15.6° | 37.3° |
| N6 | C30 | C29 | H32 | 118.7° | 118.9° |
| N6 | C30 | C29 | H33 | 118.6° | 118.7° |
| N6 | C30 | C29 | H30 | 134.7° | 80.7° |
| N6 | C30 | C29 | H31 | 103.5° | 155.3° |
| N6 | C30 | H32 | H33 | 123.8° | 122.3° |
| C28 | C27 | C31 | H27 | 104.2° | 121.1° |
| C27 | C28 | C29 | H28 | 117.4° | 118.4° |
| C27 | C28 | C29 | H29 | 117.4° | 118.4° |
| C27 | C28 | H28 | H29 | 127.1° | 123.2° |
| C27 | C28 | C29 | C30 | 40.4° | 35.7° |
| C27 | C28 | C29 | H30 | 159.5° | 82.6° |
| C27 | C28 | C29 | H31 | 78.8° | 153.6° |
| C28 | C27 | C31 | O6 | 56.3° | 117.8° |
| C28 | C27 | N6 | C26 | 136.7° | 178.9° |
| C28 | C27 | C31 | N7 | 114.9° | 62.2° |
| C31 | C27 | C28 | C29 | 102.8° | 141.6° |
| C31 | C27 | C28 | H28 | 139.8° | 100.0° |
| C31 | C27 | C28 | H29 | 14.6° | 23.2° |
| C27 | C31 | O6 | N7 | 170.1° | 180.0° |
| C27 | C31 | N7 | C32 | 156.0° | 180.0° |
| C27 | C31 | N7 | H34 | 24.0° | 0.1° |
| C31 | C27 | N6 | C26 | 69.7° | 61.6° |
| H27 | C27 | C28 | C29 | 153.1° | 97.2° |
| H27 | C27 | C28 | H28 | 35.7° | 21.2° |
| H27 | C27 | C28 | H29 | 89.4° | 144.4° |
| H27 | C27 | C31 | O6 | 47.9° | 121.1° |
| H27 | C27 | N6 | C26 | 36.2° | 59.6° |
| H27 | C27 | C31 | N7 | 140.9° | 58.9° |
| C29 | C28 | H28 | H29 | 127.1° | 123.3° |
| C28 | C29 | C30 | H30 | 119.1° | 118.1° |
| C28 | C29 | C30 | H31 | 119.1° | 117.9° |
| C28 | C29 | H30 | H31 | 122.6° | 123.9° |
| C28 | C29 | C30 | H32 | 134.3° | 81.6° |
| C28 | C29 | C30 | H33 | 103.0° | 156.1° |
| H28 | C28 | C29 | C30 | 77.0° | 154.0° |
| H28 | C28 | C29 | H30 | 42.1° | 35.8° |
| H28 | C28 | C29 | H31 | 163.8° | 88.1° |
| H29 | C28 | C29 | C30 | 157.8° | 82.7° |
| H29 | C28 | C29 | H30 | 83.1° | 159.1° |
| H29 | C28 | C29 | H31 | 38.7° | 35.2° |
| C30 | C29 | H30 | H31 | 122.6° | 124.0° |
| C29 | C30 | H32 | H33 | 123.8° | 122.3° |
| C29 | C30 | N6 | C26 | 166.8° | 155.8° |
| H30 | C29 | C30 | H32 | 106.6° | 160.3° |
| H30 | C29 | C30 | H33 | 16.1° | 38.0° |
| H31 | C29 | C30 | H32 | 15.1° | 36.4° |
| H31 | C29 | C30 | H33 | 137.8° | 86.0° |
| H32 | C30 | N6 | C26 | 74.6° | 85.2° |
| H33 | C30 | N6 | C26 | 48.1° | 37.1° |
| O6 | C31 | N7 | C32 | 14.9° | 0.0° |
| O6 | C31 | N7 | H34 | 165.1° | 179.9° |
| C32 | N7 | H34 | C31 | 180.0° | 179.9° |
| N7 | C32 | C33 | C37 | 124.5° | 120.1° |
| N7 | C32 | C33 | H35 | 119.1° | 120.0° |
| N7 | C32 | C37 | H35 | 121.6° | 120.0° |
| N7 | C32 | C33 | C34 | 72.5° | 65.0° |
| N7 | C32 | C33 | H36 | 167.3° | 175.0° |
| N7 | C32 | C33 | H37 | 47.8° | 55.0° |
| N7 | C32 | C37 | O7 | 154.8° | 0.1° |
| N7 | C32 | C37 | N8 | 29.4° | 180.0° |
| H34 | N7 | C32 | C33 | 5.3° | 95.0° |
| H34 | N7 | C32 | C37 | 114.9° | 25.1° |
| H34 | N7 | C32 | H35 | 123.8° | 145.0° |
| C33 | C32 | C37 | H35 | 115.9° | 119.9° |
| C32 | C33 | C34 | H36 | 120.3° | 120.1° |
| C32 | C33 | C34 | H37 | 120.3° | 120.0° |
| C32 | C33 | H36 | H37 | 119.1° | 120.0° |
| C32 | C33 | C34 | C35 | 43.7° | 65.1° |
| C32 | C33 | C34 | C36 | 167.4° | 175.0° |
| C32 | C33 | C34 | H38 | 74.0° | 55.0° |
| C33 | C32 | C37 | O7 | 82.8° | 120.0° |
| C33 | C32 | N7 | C31 | 174.7° | 85.0° |
| C33 | C32 | C37 | N8 | 93.1° | 59.9° |
| C37 | C32 | C33 | C34 | 163.0° | 175.0° |
| C37 | C32 | C33 | H36 | 42.7° | 54.9° |
| C37 | C32 | C33 | H37 | 76.7° | 65.1° |
| C32 | C37 | O7 | N8 | 175.5° | 179.9° |
| C32 | C37 | N8 | C38 | 176.5° | 180.0° |
| C32 | C37 | N8 | H45 | 3.5° | 0.0° |
| C37 | C32 | N7 | C31 | 65.1° | 155.0° |
| H35 | C32 | C33 | C34 | 46.6° | 55.1° |
| H35 | C32 | C33 | H36 | 73.7° | 65.0° |
| H35 | C32 | C33 | H37 | 166.9° | 175.0° |
| H35 | C32 | C37 | O7 | 33.2° | 120.1° |
| H35 | C32 | N7 | C31 | 56.2° | 35.0° |
| H35 | C32 | C37 | N8 | 151.0° | 60.0° |
| C34 | C33 | H36 | H37 | 119.1° | 119.9° |
| C33 | C34 | C35 | C36 | 125.7° | 120.0° |
| C33 | C34 | C35 | H38 | 117.4° | 120.0° |
| C33 | C34 | C36 | H38 | 118.5° | 120.0° |
| C33 | C34 | C35 | H39 | 180.0° | 60.0° |
| C33 | C34 | C35 | H40 | 60.0° | 180.0° |
| C33 | C34 | C35 | H41 | 60.0° | 60.0° |
| C33 | C34 | C36 | H42 | 180.0° | 60.0° |
| C33 | C34 | C36 | H43 | 60.0° | 180.0° |
| C33 | C34 | C36 | H44 | 60.0° | 60.0° |
| H36 | C33 | C34 | C35 | 76.6° | 55.0° |
| H36 | C33 | C34 | C36 | 47.1° | 65.0° |
| H36 | C33 | C34 | H38 | 165.7° | 175.0° |
| H37 | C33 | C34 | C35 | 164.0° | 175.0° |
| H37 | C33 | C34 | C36 | 72.3° | 55.0° |
| H37 | C33 | C34 | H38 | 46.3° | 65.0° |
| C35 | C34 | C36 | H38 | 117.0° | 120.0° |
| C34 | C35 | H39 | H40 | 120.0° | 120.0° |
| C34 | C35 | H39 | H41 | 120.0° | 120.0° |
| C34 | C35 | H40 | H41 | 120.0° | 120.0° |
| C35 | C34 | C36 | H42 | 55.6° | 180.0° |
| C35 | C34 | C36 | H43 | 64.4° | 60.1° |
| C35 | C34 | C36 | H44 | 175.6° | 60.0° |
| C36 | C34 | C35 | H39 | 54.3° | 60.0° |
| C36 | C34 | C35 | H40 | 174.3° | 60.1° |
| C36 | C34 | C35 | H41 | 65.7° | 180.0° |
| C34 | C36 | H42 | H43 | 120.0° | 120.0° |
| C34 | C36 | H42 | H44 | 120.0° | 120.0° |
| C34 | C36 | H43 | H44 | 120.0° | 120.0° |
| H38 | C34 | C35 | H39 | 62.6° | 180.0° |
| H38 | C34 | C35 | H40 | 57.4° | 60.0° |
| H38 | C34 | C35 | H41 | 177.4° | 60.0° |
| H38 | C34 | C36 | H42 | 61.4° | 60.0° |
| H38 | C34 | C36 | H43 | 178.6° | 60.0° |
| H38 | C34 | C36 | H44 | 58.5° | 180.0° |
| H39 | C35 | H40 | H41 | 120.0° | 120.0° |
| H42 | C36 | H43 | H44 | 120.0° | 120.0° |
| O7 | C37 | N8 | C38 | 7.8° | 0.0° |
| O7 | C37 | N8 | H45 | 172.2° | 180.0° |
| C38 | N8 | H45 | C37 | 180.0° | 180.0° |
| N8 | C38 | C39 | C40 | 124.3° | 120.0° |
| N8 | C38 | C39 | H46 | 118.7° | 120.0° |
| N8 | C38 | C40 | H46 | 118.9° | 120.0° |
| N8 | C38 | C39 | H47 | 180.0° | 60.0° |
| N8 | C38 | C39 | H48 | 60.0° | 59.9° |
| N8 | C38 | C39 | H49 | 60.0° | 180.0° |
| N8 | C38 | C40 | O8 | 146.3° | 0.0° |
| N8 | C38 | C40 | N9 | 31.5° | 180.0° |
| H45 | N8 | C38 | C39 | 13.4° | 95.0° |
| H45 | N8 | C38 | C40 | 109.9° | 25.0° |
| H45 | N8 | C38 | H46 | 131.6° | 145.0° |
| C39 | C38 | C40 | H46 | 117.0° | 120.0° |
| C38 | C39 | H47 | H48 | 120.0° | 120.0° |
| C38 | C39 | H47 | H49 | 120.0° | 120.0° |
| C38 | C39 | H48 | H49 | 120.0° | 120.0° |
| C39 | C38 | C40 | O8 | 89.5° | 120.0° |
| C39 | C38 | N8 | C37 | 166.5° | 85.0° |
| C39 | C38 | C40 | N9 | 92.6° | 60.0° |
| C40 | C38 | C39 | H47 | 55.7° | 60.0° |
| C40 | C38 | C39 | H48 | 64.3° | 180.0° |
| C40 | C38 | C39 | H49 | 175.7° | 60.0° |
| C38 | C40 | O8 | N9 | 177.7° | 179.9° |
| C38 | C40 | N9 | C41 | 176.9° | 180.0° |
| C38 | C40 | N9 | H50 | 3.1° | 0.1° |
| C40 | C38 | N8 | C37 | 70.1° | 155.0° |
| H46 | C38 | C39 | H47 | 61.3° | 180.0° |
| H46 | C38 | C39 | H48 | 178.7° | 60.1° |
| H46 | C38 | C39 | H49 | 58.7° | 60.0° |
| H46 | C38 | C40 | O8 | 27.4° | 120.0° |
| H46 | C38 | N8 | C37 | 48.4° | 35.0° |
| H46 | C38 | C40 | N9 | 150.4° | 59.9° |
| H47 | C39 | H48 | H49 | 120.0° | 120.0° |
| O8 | C40 | N9 | C41 | 0.9° | 0.0° |
| O8 | C40 | N9 | H50 | 179.1° | 180.0° |
| C41 | N9 | H50 | C40 | 180.0° | 180.0° |
| N9 | C41 | C42 | C43 | 121.1° | 120.0° |
| N9 | C41 | C42 | H51 | 119.9° | 120.0° |
| N9 | C41 | C43 | H51 | 121.5° | 119.9° |
| N9 | C41 | C42 | O9 | 140.8° | 0.0° |
| N9 | C41 | C43 | C44 | 178.9° | 65.0° |
| N9 | C41 | C43 | H52 | 60.4° | 175.0° |
| N9 | C41 | C43 | H53 | 58.3° | 55.0° |
| N9 | C41 | C42 | N10 | 38.3° | 180.0° |
| H50 | N9 | C41 | C42 | 101.1° | 25.0° |
| H50 | N9 | C41 | C43 | 17.9° | 95.0° |
| H50 | N9 | C41 | H51 | 139.1° | 145.0° |
| C42 | C41 | C43 | H51 | 119.2° | 120.1° |
| C41 | C42 | O9 | N10 | 179.1° | 180.0° |
| C42 | C41 | C43 | C44 | 61.8° | 175.0° |
| C42 | C41 | C43 | H52 | 58.9° | 55.0° |
| C42 | C41 | C43 | H53 | 177.6° | 65.0° |
| C41 | C42 | N10 | C50 | 175.7° | 180.0° |
| C41 | C42 | N10 | H59 | 4.3° | 0.0° |
| C42 | C41 | N9 | C40 | 79.0° | 155.0° |
| C43 | C41 | C42 | O9 | 98.1° | 120.0° |
| C41 | C43 | C44 | H52 | 120.6° | 120.0° |
| C41 | C43 | C44 | H53 | 120.6° | 120.0° |
| C41 | C43 | H52 | H53 | 117.9° | 120.0° |
| C41 | C43 | C44 | C45 | 126.2° | 90.0° |
| C41 | C43 | C44 | C46 | 53.9° | 90.3° |
| C43 | C41 | N9 | C40 | 162.1° | 85.0° |
| C43 | C41 | C42 | N10 | 82.8° | 60.0° |
| H51 | C41 | C42 | O9 | 20.9° | 119.9° |
| H51 | C41 | C43 | C44 | 57.4° | 54.9° |
| H51 | C41 | C43 | H52 | 178.1° | 65.1° |
| H51 | C41 | C43 | H53 | 63.3° | 175.0° |
| H51 | C41 | N9 | C40 | 40.9° | 35.0° |
| H51 | C41 | C42 | N10 | 158.3° | 60.0° |
| O9 | C42 | N10 | C50 | 3.4° | 0.1° |
| O9 | C42 | N10 | H59 | 176.6° | 180.0° |
| C44 | C43 | H52 | H53 | 118.0° | 120.0° |
| C43 | C44 | C45 | C46 | 179.9° | 179.7° |
| C43 | C44 | C45 | C47 | 179.6° | 180.0° |
| C43 | C44 | C45 | H54 | 0.4° | 0.0° |
| C43 | C44 | C46 | C48 | 178.8° | 180.0° |
| C43 | C44 | C46 | H55 | 1.2° | 0.1° |
| H52 | C43 | C44 | C45 | 5.6° | 30.0° |
| H52 | C43 | C44 | C46 | 174.5° | 149.7° |
| H53 | C43 | C44 | C45 | 113.2° | 150.0° |
| H53 | C43 | C44 | C46 | 66.7° | 29.7° |
| C44 | C45 | C47 | H54 | 180.0° | 180.0° |
| C45 | C44 | C46 | C48 | 1.3° | 0.3° |
| C45 | C44 | C46 | H55 | 178.7° | 179.7° |
| C44 | C45 | C47 | C49 | 1.0° | 0.0° |
| C44 | C45 | C47 | H56 | 179.0° | 180.0° |
| C46 | C44 | C45 | C47 | 0.3° | 0.3° |
| C46 | C44 | C45 | H54 | 179.7° | 179.8° |
| C44 | C46 | C48 | H55 | 180.0° | 179.9° |
| C44 | C46 | C48 | C49 | 2.3° | 0.0° |
| C44 | C46 | C48 | H57 | 177.7° | 180.0° |
| C45 | C47 | C49 | H56 | 180.0° | 180.0° |
| C45 | C47 | C49 | C48 | 0.0° | 0.3° |
| C45 | C47 | C49 | H58 | 179.9° | 180.0° |
| H54 | C45 | C47 | C49 | 179.0° | 180.0° |
| H54 | C45 | C47 | H56 | 1.0° | 0.0° |
| C46 | C48 | C49 | C47 | 1.5° | 0.3° |
| C46 | C48 | C49 | H57 | 180.0° | 180.0° |
| C46 | C48 | C49 | H58 | 178.5° | 180.0° |
| H55 | C46 | C48 | C49 | 177.7° | 179.9° |
| H55 | C46 | C48 | H57 | 2.3° | 0.0° |
| C47 | C49 | C48 | H58 | 180.0° | 179.8° |
| C47 | C49 | C48 | H57 | 178.4° | 179.7° |
| H56 | C47 | C49 | C48 | 180.0° | 179.8° |
| H56 | C47 | C49 | H58 | 0.1° | 0.0° |
| H57 | C48 | C49 | H58 | 1.5° | 0.1° |
| C50 | N10 | H59 | C42 | 180.0° | 179.9° |
| N10 | C50 | C51 | C52 | 117.9° | 120.0° |
| N10 | C50 | C51 | H60 | 122.2° | 120.0° |
| N10 | C50 | C52 | H60 | 119.8° | 120.0° |
| N10 | C50 | C51 | O10 | 144.4° | 0.0° |
| N10 | C50 | C52 | C53 | 79.5° | 65.0° |
| N10 | C50 | C52 | H61 | 160.2° | 175.0° |
| N10 | C50 | C52 | H62 | 40.7° | 55.0° |
| N10 | C50 | C51 | N11 | 35.9° | 180.0° |
| H59 | N10 | C50 | C51 | 116.0° | 24.9° |
| H59 | N10 | C50 | C52 | 3.7° | 95.1° |
| H59 | N10 | C50 | H60 | 122.6° | 145.0° |
| C51 | C50 | C52 | H60 | 120.1° | 120.0° |
| C50 | C51 | O10 | N11 | 179.8° | 180.0° |
| C51 | C50 | C52 | C53 | 160.4° | 175.0° |
| C51 | C50 | C52 | H61 | 40.2° | 55.0° |
| C51 | C50 | C52 | H62 | 79.4° | 65.0° |
| C50 | C51 | N11 | C55 | 177.0° | 180.0° |
| C50 | C51 | N11 | H66 | 3.0° | 0.0° |
| C51 | C50 | N10 | C42 | 64.1° | 155.0° |
| C52 | C50 | C51 | O10 | 97.7° | 120.0° |
| C50 | C52 | C53 | H61 | 120.2° | 120.0° |
| C50 | C52 | C53 | H62 | 120.2° | 120.0° |
| C50 | C52 | H61 | H62 | 119.4° | 120.0° |
| C50 | C52 | C53 | C54 | 178.9° | 180.0° |
| C50 | C52 | C53 | H63 | 58.6° | 60.0° |
| C50 | C52 | C53 | H64 | 60.8° | 60.0° |
| C52 | C50 | N10 | C42 | 176.3° | 85.0° |
| C52 | C50 | C51 | N11 | 82.0° | 60.0° |
| H60 | C50 | C51 | O10 | 22.2° | 120.0° |
| H60 | C50 | C52 | C53 | 40.3° | 55.0° |
| H60 | C50 | C52 | H61 | 79.9° | 65.0° |
| H60 | C50 | C52 | H62 | 160.5° | 175.0° |
| H60 | C50 | N10 | C42 | 57.4° | 35.0° |
| H60 | C50 | C51 | N11 | 158.0° | 60.0° |
| O10 | C51 | N11 | C55 | 3.2° | 0.0° |
| O10 | C51 | N11 | H66 | 176.8° | 180.0° |
| C53 | C52 | H61 | H62 | 119.3° | 120.0° |
| C52 | C53 | C54 | H63 | 120.3° | 120.0° |
| C52 | C53 | C54 | H64 | 120.3° | 120.0° |
| C52 | C53 | H63 | H64 | 119.1° | 120.0° |
| C52 | C53 | C54 | O11 | 99.1° | 0.0° |
| C52 | C53 | C54 | O12 | 80.8° | 180.0° |
| H61 | C52 | C53 | C54 | 60.9° | 60.0° |
| H61 | C52 | C53 | H63 | 178.8° | 179.9° |
| H61 | C52 | C53 | H64 | 59.4° | 60.1° |
| H62 | C52 | C53 | C54 | 58.7° | 60.0° |
| H62 | C52 | C53 | H63 | 61.6° | 60.0° |
| H62 | C52 | C53 | H64 | 178.9° | 180.0° |
| C54 | C53 | H63 | H64 | 119.1° | 120.0° |
| C53 | C54 | O11 | O12 | 179.8° | 180.0° |
| C53 | C54 | O12 | H65 | 179.8° | 180.0° |
| H63 | C53 | C54 | O11 | 21.2° | 120.0° |
| H63 | C53 | C54 | O12 | 159.0° | 60.0° |
| H64 | C53 | C54 | O11 | 140.7° | 120.0° |
| H64 | C53 | C54 | O12 | 39.5° | 60.0° |
| O11 | C54 | O12 | H65 | 0.0° | 0.0° |
| C55 | N11 | H66 | C51 | 180.0° | 179.9° |
| N11 | C55 | C56 | C57 | 120.3° | 120.0° |
| N11 | C55 | C56 | H67 | 120.7° | 120.0° |
| N11 | C55 | C57 | H67 | 118.2° | 120.1° |
| N11 | C55 | C56 | H68 | 180.0° | 60.0° |
| N11 | C55 | C56 | H69 | 60.0° | 180.0° |
| N11 | C55 | C56 | H70 | 60.0° | 60.0° |
| N11 | C55 | C57 | O13 | 137.1° | 0.1° |
| N11 | C55 | C57 | N12 | 40.7° | 180.0° |
| H66 | N11 | C55 | C56 | 5.8° | 95.0° |
| H66 | N11 | C55 | C57 | 115.4° | 24.9° |
| H66 | N11 | C55 | H67 | 126.7° | 145.0° |
| C56 | C55 | C57 | H67 | 119.4° | 119.9° |
| C55 | C56 | H68 | H69 | 120.0° | 120.0° |
| C55 | C56 | H68 | H70 | 120.0° | 120.0° |
| C55 | C56 | H69 | H70 | 120.0° | 120.0° |
| C56 | C55 | C57 | O13 | 100.4° | 120.0° |
| C56 | C55 | N11 | C51 | 174.2° | 85.0° |
| C56 | C55 | C57 | N12 | 81.8° | 60.0° |
| C57 | C55 | C56 | H68 | 59.7° | 180.0° |
| C57 | C55 | C56 | H69 | 60.3° | 60.0° |
| C57 | C55 | C56 | H70 | 179.7° | 60.0° |
| C55 | C57 | O13 | N12 | 177.6° | 179.9° |
| C55 | C57 | N12 | C58 | 174.1° | 180.0° |
| C55 | C57 | N12 | H71 | 5.9° | 0.0° |
| C57 | C55 | N11 | C51 | 64.6° | 155.0° |
| H67 | C55 | C56 | H68 | 59.3° | 60.0° |
| H67 | C55 | C56 | H69 | 179.2° | 60.0° |
| H67 | C55 | C56 | H70 | 60.8° | 180.0° |
| H67 | C55 | C57 | O13 | 19.0° | 120.0° |
| H67 | C55 | N11 | C51 | 53.3° | 34.9° |
| H67 | C55 | C57 | N12 | 158.8° | 59.9° |
| H68 | C56 | H69 | H70 | 120.0° | 120.1° |
| O13 | C57 | N12 | C58 | 3.7° | 0.1° |
| O13 | C57 | N12 | H71 | 176.3° | 180.0° |
| C58 | N12 | H71 | C57 | 180.0° | 180.0° |
| N12 | C58 | C59 | C63 | 127.5° | 120.0° |
| N12 | C58 | C59 | H72 | 118.2° | 120.0° |
| N12 | C58 | C63 | H72 | 119.1° | 120.0° |
| N12 | C58 | C59 | C60 | 69.9° | 65.0° |
| N12 | C58 | C59 | H73 | 170.5° | 175.0° |
| N12 | C58 | C59 | H74 | 49.8° | 55.0° |
| N12 | C58 | C63 | O14 | 133.9° | 0.1° |
| N12 | C58 | C63 | N13 | 46.3° | 180.0° |
| H71 | N12 | C58 | C59 | 0.1° | 95.0° |
| H71 | N12 | C58 | C63 | 123.4° | 25.0° |
| H71 | N12 | C58 | H72 | 117.6° | 145.0° |
| C59 | C58 | C63 | H72 | 113.9° | 120.0° |
| C58 | C59 | C60 | H73 | 119.7° | 120.0° |
| C58 | C59 | C60 | H74 | 119.7° | 119.9° |
| C58 | C59 | H73 | H74 | 121.0° | 120.0° |
| C58 | C59 | C60 | C61 | 64.6° | 65.0° |
| C58 | C59 | C60 | C62 | 172.4° | 175.0° |
| C58 | C59 | C60 | H75 | 53.6° | 55.0° |
| C59 | C58 | C63 | O14 | 99.1° | 120.0° |
| C59 | C58 | N12 | C57 | 179.9° | 85.0° |
| C59 | C58 | C63 | N13 | 80.7° | 60.0° |
| C63 | C58 | C59 | C60 | 162.6° | 175.0° |
| C63 | C58 | C59 | H73 | 43.0° | 55.0° |
| C63 | C58 | C59 | H74 | 77.7° | 65.0° |
| C58 | C63 | O14 | N13 | 179.8° | 180.0° |
| C58 | C63 | N13 | C64 | 173.0° | 175.0° |
| C58 | C63 | N13 | H82 | 7.0° | 5.1° |
| C63 | C58 | N12 | C57 | 56.6° | 155.0° |
| H72 | C58 | C59 | C60 | 48.3° | 55.0° |
| H72 | C58 | C59 | H73 | 71.4° | 65.0° |
| H72 | C58 | C59 | H74 | 168.0° | 175.0° |
| H72 | C58 | C63 | O14 | 14.9° | 120.0° |
| H72 | C58 | N12 | C57 | 62.4° | 34.9° |
| H72 | C58 | C63 | N13 | 165.3° | 60.0° |
| C60 | C59 | H73 | H74 | 121.0° | 120.0° |
| C59 | C60 | C61 | C62 | 125.8° | 120.0° |
| C59 | C60 | C61 | H75 | 118.1° | 120.0° |
| C59 | C60 | C62 | H75 | 118.9° | 120.0° |
| C59 | C60 | C61 | H76 | 180.0° | 180.0° |
| C59 | C60 | C61 | H77 | 60.0° | 60.1° |
| C59 | C60 | C61 | H78 | 60.0° | 60.0° |
| C59 | C60 | C62 | H79 | 180.0° | 60.0° |
| C59 | C60 | C62 | H80 | 60.0° | 180.0° |
| C59 | C60 | C62 | H81 | 60.0° | 59.9° |
| H73 | C59 | C60 | C61 | 55.1° | 55.0° |
| H73 | C59 | C60 | C62 | 67.9° | 65.0° |
| H73 | C59 | C60 | H75 | 173.2° | 175.0° |
| H74 | C59 | C60 | C61 | 175.8° | 175.0° |
| H74 | C59 | C60 | C62 | 52.8° | 55.1° |
| H74 | C59 | C60 | H75 | 66.1° | 64.9° |
| C61 | C60 | C62 | H75 | 116.2° | 120.0° |
| C60 | C61 | H76 | H77 | 120.0° | 120.0° |
| C60 | C61 | H76 | H78 | 120.0° | 120.0° |
| C60 | C61 | H77 | H78 | 120.0° | 120.1° |
| C61 | C60 | C62 | H79 | 55.1° | 179.9° |
| C61 | C60 | C62 | H80 | 64.9° | 60.0° |
| C61 | C60 | C62 | H81 | 175.1° | 60.0° |
| C62 | C60 | C61 | H76 | 54.2° | 60.0° |
| C62 | C60 | C61 | H77 | 174.2° | 180.0° |
| C62 | C60 | C61 | H78 | 65.8° | 60.0° |
| C60 | C62 | H79 | H80 | 120.0° | 120.0° |
| C60 | C62 | H79 | H81 | 120.0° | 119.9° |
| C60 | C62 | H80 | H81 | 120.0° | 120.1° |
| H75 | C60 | C61 | H76 | 61.9° | 60.0° |
| H75 | C60 | C61 | H77 | 58.1° | 60.0° |
| H75 | C60 | C61 | H78 | 178.1° | 180.0° |
| H75 | C60 | C62 | H79 | 61.1° | 60.0° |
| H75 | C60 | C62 | H80 | 178.9° | 60.0° |
| H75 | C60 | C62 | H81 | 58.9° | 179.9° |
| H76 | C61 | H77 | H78 | 120.0° | 120.0° |
| H79 | C62 | H80 | H81 | 120.0° | 120.0° |
| O14 | C63 | N13 | C64 | 6.8° | 5.0° |
| O14 | C63 | N13 | H82 | 173.2° | 175.0° |
| C64 | N13 | H82 | C63 | 180.0° | 179.9° |
| N13 | C64 | C65 | C69 | 118.3° | 120.0° |
| N13 | C64 | C65 | H83 | 121.6° | 120.0° |
| N13 | C64 | C69 | H83 | 119.2° | 120.0° |
| N13 | C64 | C65 | C66 | 91.8° | 173.5° |
| N13 | C64 | C65 | H84 | 146.5° | 66.5° |
| N13 | C64 | C65 | H85 | 29.8° | 53.4° |
| N13 | C64 | C69 | O15 | 147.5° | 10.6° |
| N13 | C64 | C69 | N14 | 31.6° | 169.4° |
| H82 | N13 | C64 | C65 | 7.7° | 98.7° |
| H82 | N13 | C64 | C69 | 113.0° | 21.3° |
| H82 | N13 | C64 | H83 | 128.6° | 141.3° |
| C65 | C64 | C69 | H83 | 120.0° | 120.0° |
| C64 | C65 | C66 | H84 | 121.7° | 120.0° |
| C64 | C65 | C66 | H85 | 121.7° | 120.0° |
| C64 | C65 | H84 | H85 | 114.6° | 120.0° |
| C64 | C65 | C66 | C67 | 49.8° | 173.4° |
| C64 | C65 | C66 | C68 | 73.9° | 66.6° |
| C64 | C65 | C66 | H86 | 169.3° | 53.5° |
| C65 | C64 | C69 | O15 | 91.8° | 109.4° |
| C65 | C64 | N13 | C63 | 172.3° | 81.4° |
| C65 | C64 | C69 | N14 | 89.1° | 70.6° |
| C69 | C64 | C65 | C66 | 149.8° | 66.6° |
| C69 | C64 | C65 | H84 | 28.2° | 53.5° |
| C69 | C64 | C65 | H85 | 88.5° | 173.4° |
| C64 | C69 | O15 | N14 | 179.0° | 180.0° |
| C64 | C69 | N14 | C70 | 178.8° | 176.7° |
| C64 | C69 | N14 | H93 | 1.2° | 3.3° |
| C69 | C64 | N13 | C63 | 67.0° | 158.6° |
| H83 | C64 | C65 | C66 | 29.8° | 53.4° |
| H83 | C64 | C65 | H84 | 91.9° | 173.5° |
| H83 | C64 | C65 | H85 | 151.4° | 66.6° |
| H83 | C64 | C69 | O15 | 28.3° | 130.7° |
| H83 | C64 | N13 | C63 | 51.4° | 38.6° |
| H83 | C64 | C69 | N14 | 150.8° | 49.4° |
| C66 | C65 | H84 | H85 | 114.6° | 120.0° |
| C65 | C66 | C67 | C68 | 124.6° | 120.0° |
| C65 | C66 | C67 | H86 | 119.4° | 120.0° |
| C65 | C66 | C68 | H86 | 116.8° | 120.0° |
| C65 | C66 | C67 | H87 | 180.0° | 60.0° |
| C65 | C66 | C67 | H88 | 60.0° | 180.0° |
| C65 | C66 | C67 | H89 | 60.0° | 60.0° |
| C65 | C66 | C68 | H90 | 180.0° | 54.8° |
| C65 | C66 | C68 | H91 | 60.0° | 65.2° |
| C65 | C66 | C68 | H92 | 60.0° | 174.8° |
| H84 | C65 | C66 | C67 | 171.5° | 53.4° |
| H84 | C65 | C66 | C68 | 47.8° | 173.4° |
| H84 | C65 | C66 | H86 | 69.0° | 66.6° |
| H85 | C65 | C66 | C67 | 71.8° | 66.5° |
| H85 | C65 | C66 | C68 | 164.5° | 53.5° |
| H85 | C65 | C66 | H86 | 47.7° | 173.5° |
| C67 | C66 | C68 | H86 | 116.0° | 120.0° |
| C66 | C67 | H87 | H88 | 120.0° | 120.0° |
| C66 | C67 | H87 | H89 | 120.0° | 120.0° |
| C66 | C67 | H88 | H89 | 120.0° | 120.0° |
| C67 | C66 | C68 | H90 | 52.8° | 65.3° |
| C67 | C66 | C68 | H91 | 67.2° | 174.8° |
| C67 | C66 | C68 | H92 | 172.8° | 54.8° |
| C68 | C66 | C67 | H87 | 55.4° | 60.0° |
| C68 | C66 | C67 | H88 | 175.4° | 60.0° |
| C68 | C66 | C67 | H89 | 64.6° | 180.0° |
| C66 | C68 | H90 | H91 | 120.0° | 120.0° |
| C66 | C68 | H90 | H92 | 120.0° | 120.0° |
| C66 | C68 | H91 | H92 | 120.0° | 120.1° |
| H86 | C66 | C67 | H87 | 60.6° | 179.9° |
| H86 | C66 | C67 | H88 | 59.4° | 60.0° |
| H86 | C66 | C67 | H89 | 179.4° | 60.0° |
| H86 | C66 | C68 | H90 | 63.2° | 174.7° |
| H86 | C66 | C68 | H91 | 176.7° | 54.8° |
| H86 | C66 | C68 | H92 | 56.8° | 65.2° |
| H87 | C67 | H88 | H89 | 120.0° | 120.0° |
| H90 | C68 | H91 | H92 | 120.0° | 120.0° |
| O15 | C69 | N14 | C70 | 2.1° | 3.2° |
| O15 | C69 | N14 | H93 | 177.9° | 176.7° |
| C70 | N14 | H93 | C69 | 180.0° | 180.0° |
| N14 | C70 | C71 | C75 | 125.9° | 120.0° |
| N14 | C70 | C71 | H94 | 114.8° | 120.0° |
| N14 | C70 | C75 | H94 | 116.6° | 120.0° |
| N14 | C70 | C71 | C72 | 165.0° | 65.0° |
| N14 | C70 | C71 | H95 | 45.2° | 175.0° |
| N14 | C70 | C71 | H96 | 75.3° | 55.0° |
| N14 | C70 | C75 | O16 | 128.8° | 0.0° |
| N14 | C70 | C75 | O17 | 47.8° | 180.0° |
| H93 | N14 | C70 | C71 | 26.4° | 25.0° |
| H93 | N14 | C70 | C75 | 103.6° | 95.0° |
| H93 | N14 | C70 | H94 | 140.3° | 145.0° |
| C71 | C70 | C75 | H94 | 119.1° | 120.1° |
| C70 | C71 | C72 | H95 | 119.8° | 120.0° |
| C70 | C71 | C72 | H96 | 119.8° | 120.1° |
| C70 | C71 | H95 | H96 | 120.7° | 120.0° |
| C70 | C71 | C72 | C73 | 169.5° | 179.9° |
| C70 | C71 | C72 | H97 | 49.1° | 60.1° |
| C70 | C71 | C72 | H98 | 70.1° | 60.0° |
| C71 | C70 | C75 | O16 | 106.9° | 120.0° |
| C71 | C70 | C75 | O17 | 76.5° | 60.1° |
| C71 | C70 | N14 | C69 | 153.7° | 155.0° |
| C75 | C70 | C71 | C72 | 39.1° | 175.0° |
| C75 | C70 | C71 | H95 | 80.7° | 55.0° |
| C75 | C70 | C71 | H96 | 158.8° | 64.9° |
| C70 | C75 | O16 | O17 | 177.0° | 180.0° |
| C70 | C75 | O17 | H106 | 176.9° | 179.9° |
| C75 | C70 | N14 | C69 | 76.4° | 85.0° |
| H94 | C70 | C71 | C72 | 80.2° | 55.0° |
| H94 | C70 | C71 | H95 | 160.0° | 65.0° |
| H94 | C70 | C71 | H96 | 39.5° | 175.0° |
| H94 | C70 | C75 | O16 | 12.2° | 120.0° |
| H94 | C70 | C75 | O17 | 164.4° | 60.0° |
| H94 | C70 | N14 | C69 | 39.7° | 35.0° |
| C72 | C71 | H95 | H96 | 120.7° | 120.0° |
| C71 | C72 | C73 | H97 | 120.4° | 120.0° |
| C71 | C72 | C73 | H98 | 120.4° | 120.0° |
| C71 | C72 | H97 | H98 | 118.7° | 120.0° |
| C71 | C72 | C73 | N15 | 127.9° | 180.0° |
| C71 | C72 | C73 | H99 | 113.3° | 60.0° |
| C71 | C72 | C73 | H100 | 9.1° | 60.0° |
| H95 | C71 | C72 | C73 | 70.7° | 60.0° |
| H95 | C71 | C72 | H97 | 168.9° | 180.0° |
| H95 | C71 | C72 | H98 | 49.7° | 60.0° |
| H96 | C71 | C72 | C73 | 49.8° | 60.0° |
| H96 | C71 | C72 | H97 | 70.6° | 60.0° |
| H96 | C71 | C72 | H98 | 170.2° | 179.9° |
| C73 | C72 | H97 | H98 | 118.7° | 120.0° |
| C72 | C73 | N15 | H99 | 118.8° | 120.0° |
| C72 | C73 | N15 | H100 | 118.8° | 120.0° |
| C72 | C73 | H99 | H100 | 123.3° | 120.0° |
| C72 | C73 | N15 | C74 | 127.0° | 180.0° |
| C72 | C73 | N15 | H101 | 53.0° | 0.0° |
| H97 | C72 | C73 | N15 | 7.5° | 60.0° |
| H97 | C72 | C73 | H99 | 126.3° | 180.0° |
| H97 | C72 | C73 | H100 | 111.3° | 60.0° |
| H98 | C72 | C73 | N15 | 111.7° | 60.1° |
| H98 | C72 | C73 | H99 | 7.2° | 59.9° |
| H98 | C72 | C73 | H100 | 129.5° | NaN° |
| N15 | C73 | H99 | H100 | 123.4° | 120.0° |
| C73 | N15 | C74 | H101 | 180.0° | 180.0° |
| C73 | N15 | C74 | N16 | 0.9° | 0.0° |
| C73 | N15 | C74 | N17 | 179.0° | 180.0° |
| H99 | C73 | N15 | C74 | 114.1° | 60.0° |
| H99 | C73 | N15 | H101 | 65.9° | 120.0° |
| H100 | C73 | N15 | C74 | 8.2° | 60.0° |
| H100 | C73 | N15 | H101 | 171.8° | 120.0° |
| N15 | C74 | N16 | N17 | 179.9° | 180.0° |
| N15 | C74 | N16 | H102 | 179.9° | 0.1° |
| N15 | C74 | N16 | H103 | 0.1° | 180.0° |
| N15 | C74 | N17 | H104 | 179.9° | 180.0° |
| N15 | C74 | N17 | H105 | 0.1° | 0.0° |
| H101 | N15 | C74 | N16 | 179.1° | 180.0° |
| H101 | N15 | C74 | N17 | 1.0° | 0.0° |
| C74 | N16 | H102 | H103 | 180.0° | 180.0° |
| N16 | C74 | N17 | H104 | 0.0° | 0.0° |
| N16 | C74 | N17 | H105 | 180.0° | 180.0° |
| N17 | C74 | N16 | H102 | 0.0° | 180.0° |
| N17 | C74 | N16 | H103 | 180.0° | 0.0° |
| C74 | N17 | H104 | H105 | 180.0° | 180.0° |
| O16 | C75 | O17 | H106 | 0.0° | 0.1° |
