PRD_000995
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C1 | C4 | sing | 1.51Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | O1 | sing | 1.43Å | 0.00Å | |
| C2 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C3 | H6 | sing | 1.09Å | 0.00Å | |
| C3 | H7 | sing | 1.09Å | 0.00Å | |
| O1 | H8 | sing | 0.97Å | 0.00Å | |
| C4 | O2 | doub | 1.21Å | 0.00Å | |
| N2 | C5 | sing | 1.46Å | 1.48Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å | |
| N3 | C8 | sing | 1.47Å | 1.45Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C18 | sing | 1.51Å | 1.53Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | C17 | sing | 1.46Å | 1.38Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | O4 | doub | 1.21Å | 1.22Å | |
| N5 | C19 | sing | 1.46Å | 1.48Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.27Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | H32 | sing | 0.97Å | 0.95Å | |
| N6 | C28 | sing | 1.47Å | 1.50Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.53Å | 1.57Å | |
| C28 | C30 | sing | 1.51Å | 1.50Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | O7 | doub | 1.21Å | 1.29Å | |
| N7 | C31 | sing | 1.46Å | 1.46Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.56Å | |
| C31 | C33 | sing | 1.53Å | 1.51Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | O8 | doub | 1.21Å | 1.25Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | O9 | doub | 1.21Å | 1.24Å | |
| C34 | N8 | sing | 1.35Å | 1.36Å | |
| N8 | H42 | sing | 0.97Å | 1.00Å | |
| N8 | H43 | sing | 0.97Å | 1.00Å | |
| C35 | O10 | doub | 1.21Å | 1.23Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| N9 | C36 | sing | 1.46Å | 1.50Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.51Å | 1.54Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | C41 | doub | 1.38Å | 1.42Å | Aromatic |
| C38 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.48Å | |
| C39 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C39 | C44 | sing | 1.38Å | 1.45Å | Aromatic |
| C40 | F1 | sing | 1.40Å | 1.34Å | |
| C40 | F2 | sing | 1.40Å | 1.28Å | |
| C40 | F3 | sing | 1.40Å | 1.35Å | |
| C41 | C43 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | H48 | sing | 1.08Å | 1.08Å | |
| C42 | C44 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | H49 | sing | 1.08Å | 1.08Å | |
| C43 | H50 | sing | 1.08Å | 1.08Å | |
| C44 | H51 | sing | 1.08Å | 1.08Å | |
| N10 | C45 | sing | 1.47Å | 1.50Å | |
| N10 | H52 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.48Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | O11 | doub | 1.21Å | 1.26Å | |
| C47 | C48 | sing | 1.53Å | 1.52Å | |
| C47 | H54 | sing | 1.09Å | 1.10Å | |
| C47 | H55 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.51Å | 1.55Å | |
| C48 | H56 | sing | 1.09Å | 1.10Å | |
| C48 | H57 | sing | 1.09Å | 1.10Å | |
| C49 | O12 | doub | 1.21Å | 1.27Å | |
| C49 | O13 | sing | 1.34Å | 1.26Å | |
| O13 | H58 | sing | 0.97Å | 0.95Å | |
| N11 | C50 | sing | 1.46Å | 1.46Å | |
| N11 | H59 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.46Å | |
| C50 | C52 | sing | 1.53Å | 1.57Å | |
| C50 | H60 | sing | 1.09Å | 1.10Å | |
| C51 | O14 | doub | 1.21Å | 1.27Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | H61 | sing | 1.09Å | 1.10Å | |
| C52 | H62 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.54Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.54Å | |
| C54 | H65 | sing | 1.09Å | 1.10Å | |
| C54 | H66 | sing | 1.09Å | 1.10Å | |
| C55 | N12 | sing | 1.47Å | 1.48Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| N12 | H69 | sing | 1.01Å | 1.00Å | |
| N12 | H70 | sing | 1.01Å | 1.00Å | |
| N13 | C56 | sing | 1.47Å | 1.44Å | |
| N13 | H71 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.53Å | 1.57Å | |
| C56 | C61 | sing | 1.51Å | 1.56Å | |
| C56 | H72 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.57Å | |
| C57 | H73 | sing | 1.09Å | 1.10Å | |
| C57 | H74 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.51Å | |
| C58 | C60 | sing | 1.53Å | 1.54Å | |
| C58 | H75 | sing | 1.09Å | 1.10Å | |
| C59 | H76 | sing | 1.09Å | 1.10Å | |
| C59 | H77 | sing | 1.09Å | 1.10Å | |
| C59 | H78 | sing | 1.09Å | 1.10Å | |
| C60 | H79 | sing | 1.09Å | 1.10Å | |
| C60 | H80 | sing | 1.09Å | 1.10Å | |
| C60 | H81 | sing | 1.09Å | 1.10Å | |
| C61 | O15 | doub | 1.21Å | 1.24Å | |
| N14 | C62 | sing | 1.46Å | 1.52Å | |
| N14 | H82 | sing | 0.97Å | 1.00Å | |
| C62 | C63 | sing | 1.53Å | 1.52Å | |
| C62 | C67 | sing | 1.51Å | 1.52Å | |
| C62 | H83 | sing | 1.09Å | 1.10Å | |
| C63 | C64 | sing | 1.53Å | 1.56Å | |
| C63 | H84 | sing | 1.09Å | 1.10Å | |
| C63 | H85 | sing | 1.09Å | 1.10Å | |
| C64 | C65 | sing | 1.53Å | 1.55Å | |
| C64 | C66 | sing | 1.53Å | 1.53Å | |
| C64 | H86 | sing | 1.09Å | 1.10Å | |
| C65 | H87 | sing | 1.09Å | 1.10Å | |
| C65 | H88 | sing | 1.09Å | 1.10Å | |
| C65 | H89 | sing | 1.09Å | 1.10Å | |
| C66 | H90 | sing | 1.09Å | 1.10Å | |
| C66 | H91 | sing | 1.09Å | 1.10Å | |
| C66 | H92 | sing | 1.09Å | 1.10Å | |
| C67 | O16 | doub | 1.21Å | 1.24Å | |
| N15 | C68 | sing | 1.47Å | 1.50Å | |
| N15 | H93 | sing | 0.97Å | 1.00Å | |
| C68 | C69 | sing | 1.53Å | 1.56Å | |
| C68 | C73 | sing | 1.51Å | 1.50Å | |
| C68 | H94 | sing | 1.09Å | 1.10Å | |
| C69 | C70 | sing | 1.53Å | 1.53Å | |
| C69 | H95 | sing | 1.09Å | 1.10Å | |
| C69 | H96 | sing | 1.09Å | 1.10Å | |
| C70 | C71 | sing | 1.53Å | 1.57Å | |
| C70 | H97 | sing | 1.09Å | 1.10Å | |
| C70 | H98 | sing | 1.09Å | 1.10Å | |
| C71 | N16 | sing | 1.46Å | 1.49Å | |
| C71 | H99 | sing | 1.09Å | 1.10Å | |
| C71 | H100 | sing | 1.09Å | 1.10Å | |
| N16 | C72 | sing | 1.37Å | 1.35Å | |
| N16 | H101 | sing | 0.97Å | 1.00Å | |
| C72 | N17 | sing | 1.33Å | 1.33Å | |
| C72 | N18 | doub | 1.33Å | 1.36Å | |
| N17 | H102 | sing | 0.97Å | 1.00Å | |
| N17 | H103 | sing | 0.97Å | 1.00Å | |
| N18 | H104 | sing | 0.97Å | 1.00Å | |
| N18 | H105 | sing | 0.97Å | 1.00Å | |
| C73 | O17 | doub | 1.21Å | 1.24Å | |
| C73 | O18 | sing | 1.34Å | 1.26Å | |
| O18 | H106 | sing | 0.97Å | 0.95Å | |
| C4 | N2 | sing | 1.35Å | 61.51Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C18 | N5 | sing | 1.35Å | 1.47Å | |
| C20 | N6 | sing | 1.35Å | 1.40Å | |
| C30 | N7 | sing | 1.35Å | 1.41Å | |
| C32 | N9 | sing | 1.35Å | 1.37Å | |
| C35 | N10 | sing | 1.35Å | 1.32Å | |
| C46 | N11 | sing | 1.35Å | 1.39Å | |
| C51 | N13 | sing | 1.35Å | 1.48Å | |
| C61 | N14 | sing | 1.35Å | 1.29Å | |
| C67 | N15 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.0° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.5° |
| N1 | C1 | C4 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.5° |
| H1 | N1 | H2 | 90.0° | 111.1° |
| C2 | C1 | C4 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 109.4° |
| C1 | C2 | H4 | 90.0° | 109.5° |
| C4 | C1 | H3 | 90.0° | 109.4° |
| C1 | C4 | O2 | 90.0° | 120.0° |
| C1 | C4 | N2 | 90.0° | 120.0° |
| C3 | C2 | O1 | 90.0° | 109.5° |
| C3 | C2 | H4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C2 | C3 | H6 | 90.0° | 109.4° |
| C2 | C3 | H7 | 90.0° | 109.5° |
| O1 | C2 | H4 | 90.0° | 109.4° |
| C2 | O1 | H8 | 90.0° | 114.0° |
| H5 | C3 | H6 | 90.0° | 109.5° |
| H5 | C3 | H7 | 90.0° | 109.5° |
| H6 | C3 | H7 | 90.0° | 109.5° |
| O2 | C4 | N2 | 90.0° | 120.0° |
| C5 | N2 | H9 | 145.9° | 120.0° |
| N2 | C5 | C6 | 110.1° | 109.5° |
| N2 | C5 | C7 | 111.8° | 109.5° |
| N2 | C5 | H10 | 108.3° | 109.5° |
| C5 | N2 | C4 | 68.2° | 120.0° |
| H9 | N2 | C4 | 145.9° | 120.0° |
| C6 | C5 | C7 | 111.3° | 109.5° |
| C6 | C5 | H10 | 107.4° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.4° | 109.5° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| C7 | C5 | H10 | 107.7° | 109.4° |
| C5 | C7 | O3 | 117.4° | 120.0° |
| C5 | C7 | N3 | 119.6° | 120.0° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| O3 | C7 | N3 | 123.0° | 120.0° |
| C8 | N3 | H14 | 120.2° | 120.0° |
| N3 | C8 | C9 | 114.0° | 109.5° |
| N3 | C8 | C18 | 109.2° | 109.5° |
| N3 | C8 | H15 | 108.1° | 109.4° |
| C8 | N3 | C7 | 119.5° | 120.0° |
| H14 | N3 | C7 | 120.3° | 120.0° |
| C9 | C8 | C18 | 111.1° | 109.5° |
| C9 | C8 | H15 | 107.0° | 109.5° |
| C8 | C9 | C10 | 112.9° | 109.5° |
| C8 | C9 | H16 | 108.6° | 109.5° |
| C8 | C9 | H17 | 108.6° | 109.5° |
| C18 | C8 | H15 | 107.1° | 109.5° |
| C8 | C18 | O4 | 120.6° | 120.1° |
| C8 | C18 | N5 | 114.4° | 120.0° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C10 | C9 | H17 | 108.6° | 109.4° |
| C9 | C10 | C11 | 123.1° | 126.5° |
| C9 | C10 | C17 | 127.4° | 126.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| C11 | C10 | C17 | 109.5° | 107.1° |
| C10 | C11 | N4 | 107.6° | 109.9° |
| C10 | C11 | H18 | 126.2° | 125.1° |
| C10 | C17 | C12 | 106.3° | 106.0° |
| C10 | C17 | C16 | 135.5° | 134.1° |
| N4 | C11 | H18 | 126.2° | 125.0° |
| C11 | N4 | C12 | 110.2° | 109.9° |
| C11 | N4 | H19 | 124.9° | 125.1° |
| C12 | N4 | H19 | 124.9° | 125.0° |
| N4 | C12 | C13 | 131.5° | 133.5° |
| N4 | C12 | C17 | 106.5° | 107.1° |
| C13 | C12 | C17 | 122.0° | 119.4° |
| C12 | C13 | C14 | 119.9° | 119.8° |
| C12 | C13 | H20 | 120.0° | 120.1° |
| C12 | C17 | C16 | 118.2° | 119.9° |
| C14 | C13 | H20 | 120.0° | 120.1° |
| C13 | C14 | C15 | 118.1° | 120.6° |
| C13 | C14 | H21 | 120.9° | 119.7° |
| C15 | C14 | H21 | 121.0° | 119.7° |
| C14 | C15 | C16 | 121.1° | 120.6° |
| C14 | C15 | H22 | 119.5° | 119.7° |
| C16 | C15 | H22 | 119.4° | 119.7° |
| C15 | C16 | C17 | 120.6° | 119.8° |
| C15 | C16 | H23 | 119.7° | 120.1° |
| C17 | C16 | H23 | 119.7° | 120.1° |
| O4 | C18 | N5 | 124.9° | 120.0° |
| C19 | N5 | H24 | 122.2° | 120.1° |
| N5 | C19 | C20 | 109.4° | 109.5° |
| N5 | C19 | C21 | 106.1° | 109.5° |
| N5 | C19 | H25 | 110.8° | 109.5° |
| C19 | N5 | C18 | 115.7° | 120.0° |
| H24 | N5 | C18 | 122.1° | 120.0° |
| C20 | C19 | C21 | 110.0° | 109.5° |
| C20 | C19 | H25 | 110.1° | 109.5° |
| C19 | C20 | O5 | 122.0° | 120.0° |
| C19 | C20 | N6 | 119.4° | 120.0° |
| C21 | C19 | H25 | 110.5° | 109.5° |
| C19 | C21 | C22 | 112.5° | 109.5° |
| C19 | C21 | H26 | 108.7° | 109.5° |
| C19 | C21 | H27 | 108.7° | 109.5° |
| O5 | C20 | N6 | 118.4° | 120.0° |
| C22 | C21 | H26 | 108.7° | 109.5° |
| C22 | C21 | H27 | 108.7° | 109.5° |
| C21 | C22 | C23 | 117.9° | 119.9° |
| C21 | C22 | C24 | 122.8° | 120.0° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| C23 | C22 | C24 | 119.3° | 120.1° |
| C22 | C23 | C25 | 121.5° | 120.1° |
| C22 | C23 | H28 | 119.2° | 120.0° |
| C22 | C24 | C26 | 120.1° | 120.1° |
| C22 | C24 | H29 | 119.9° | 119.9° |
| C25 | C23 | H28 | 119.3° | 120.0° |
| C23 | C25 | C27 | 118.7° | 119.9° |
| C23 | C25 | H30 | 120.7° | 120.0° |
| C26 | C24 | H29 | 120.0° | 120.0° |
| C24 | C26 | C27 | 119.7° | 119.9° |
| C24 | C26 | H31 | 120.1° | 120.1° |
| C27 | C25 | H30 | 120.7° | 120.0° |
| C25 | C27 | C26 | 120.7° | 119.9° |
| C25 | C27 | O6 | 118.5° | 120.0° |
| C27 | C26 | H31 | 120.2° | 120.0° |
| C26 | C27 | O6 | 120.8° | 120.1° |
| C27 | O6 | H32 | 109.5° | 114.0° |
| C28 | N6 | H33 | 119.9° | 120.0° |
| N6 | C28 | C29 | 108.0° | 109.5° |
| N6 | C28 | C30 | 110.9° | 109.5° |
| N6 | C28 | H34 | 110.5° | 109.5° |
| C28 | N6 | C20 | 120.3° | 120.0° |
| H33 | N6 | C20 | 119.8° | 120.0° |
| C29 | C28 | C30 | 107.4° | 109.4° |
| C29 | C28 | H34 | 109.5° | 109.5° |
| C28 | C29 | H35 | 109.5° | 109.4° |
| C28 | C29 | H36 | 109.4° | 109.5° |
| C28 | C29 | H37 | 109.5° | 109.5° |
| C30 | C28 | H34 | 110.5° | 109.5° |
| C28 | C30 | O7 | 119.3° | 120.0° |
| C28 | C30 | N7 | 118.0° | 120.0° |
| H35 | C29 | H36 | 109.5° | 109.4° |
| H35 | C29 | H37 | 109.4° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| O7 | C30 | N7 | 120.6° | 120.0° |
| C31 | N7 | H38 | 119.1° | 120.0° |
| N7 | C31 | C32 | 105.9° | 109.5° |
| N7 | C31 | C33 | 111.8° | 109.5° |
| N7 | C31 | H39 | 110.4° | 109.5° |
| C31 | N7 | C30 | 121.9° | 120.0° |
| H38 | N7 | C30 | 119.1° | 120.0° |
| C32 | C31 | C33 | 110.1° | 109.5° |
| C32 | C31 | H39 | 109.0° | 109.5° |
| C31 | C32 | O8 | 117.1° | 120.0° |
| C31 | C32 | N9 | 116.1° | 120.0° |
| C33 | C31 | H39 | 109.6° | 109.5° |
| C31 | C33 | C34 | 110.4° | 109.5° |
| C31 | C33 | H40 | 109.2° | 109.5° |
| C31 | C33 | H41 | 109.2° | 109.5° |
| O8 | C32 | N9 | 125.9° | 119.9° |
| C34 | C33 | H40 | 109.2° | 109.5° |
| C34 | C33 | H41 | 109.2° | 109.5° |
| C33 | C34 | O9 | 119.3° | 120.0° |
| C33 | C34 | N8 | 116.3° | 120.0° |
| H40 | C33 | H41 | 109.5° | 109.4° |
| O9 | C34 | N8 | 124.0° | 120.0° |
| C34 | N8 | H42 | 120.0° | 120.0° |
| C34 | N8 | H43 | 120.0° | 120.0° |
| H42 | N8 | H43 | 120.0° | 120.1° |
| O10 | C35 | C36 | 117.1° | 120.0° |
| O10 | C35 | N10 | 121.9° | 120.0° |
| C35 | C36 | N9 | 108.4° | 109.5° |
| C35 | C36 | C37 | 112.0° | 109.5° |
| C35 | C36 | H45 | 109.6° | 109.5° |
| C36 | C35 | N10 | 120.9° | 120.0° |
| C36 | N9 | H44 | 120.6° | 120.0° |
| N9 | C36 | C37 | 106.8° | 109.4° |
| N9 | C36 | H45 | 110.2° | 109.4° |
| C36 | N9 | C32 | 118.9° | 120.1° |
| H44 | N9 | C32 | 120.5° | 119.9° |
| C37 | C36 | H45 | 109.9° | 109.5° |
| C36 | C37 | C38 | 115.5° | 109.5° |
| C36 | C37 | H46 | 108.0° | 109.5° |
| C36 | C37 | H47 | 107.9° | 109.5° |
| C38 | C37 | H46 | 108.0° | 109.4° |
| C38 | C37 | H47 | 108.0° | 109.5° |
| C37 | C38 | C41 | 117.7° | 120.0° |
| C37 | C38 | C42 | 120.4° | 120.0° |
| H46 | C37 | H47 | 109.4° | 109.5° |
| C41 | C38 | C42 | 121.8° | 120.0° |
| C38 | C41 | C43 | 119.6° | 120.0° |
| C38 | C41 | H48 | 120.2° | 120.0° |
| C38 | C42 | C44 | 120.4° | 120.0° |
| C38 | C42 | H49 | 119.8° | 120.0° |
| C40 | C39 | C43 | 122.2° | 120.0° |
| C40 | C39 | C44 | 116.9° | 120.0° |
| C39 | C40 | F1 | 112.1° | 109.5° |
| C39 | C40 | F2 | 112.3° | 109.5° |
| C39 | C40 | F3 | 113.1° | 109.5° |
| C43 | C39 | C44 | 121.0° | 120.0° |
| C39 | C43 | C41 | 118.8° | 120.0° |
| C39 | C43 | H50 | 120.6° | 120.0° |
| C39 | C44 | C42 | 118.4° | 120.0° |
| C39 | C44 | H51 | 120.8° | 120.0° |
| F1 | C40 | F2 | 104.3° | 109.4° |
| F1 | C40 | F3 | 103.9° | 109.5° |
| F2 | C40 | F3 | 110.5° | 109.5° |
| C43 | C41 | H48 | 120.2° | 120.0° |
| C41 | C43 | H50 | 120.6° | 120.0° |
| C44 | C42 | H49 | 119.8° | 120.0° |
| C42 | C44 | H51 | 120.8° | 120.0° |
| C45 | N10 | H52 | 118.9° | 120.0° |
| N10 | C45 | C46 | 107.4° | 109.5° |
| N10 | C45 | C47 | 110.3° | 109.5° |
| N10 | C45 | H53 | 109.8° | 109.4° |
| C45 | N10 | C35 | 122.3° | 120.1° |
| H52 | N10 | C35 | 118.9° | 120.0° |
| C46 | C45 | C47 | 109.5° | 109.5° |
| C46 | C45 | H53 | 110.2° | 109.5° |
| C45 | C46 | O11 | 121.3° | 120.1° |
| C45 | C46 | N11 | 121.1° | 120.0° |
| C47 | C45 | H53 | 109.6° | 109.5° |
| C45 | C47 | C48 | 112.8° | 109.5° |
| C45 | C47 | H54 | 108.6° | 109.4° |
| C45 | C47 | H55 | 108.6° | 109.4° |
| O11 | C46 | N11 | 116.5° | 120.0° |
| C48 | C47 | H54 | 108.6° | 109.5° |
| C48 | C47 | H55 | 108.6° | 109.5° |
| C47 | C48 | C49 | 115.4° | 109.5° |
| C47 | C48 | H56 | 108.0° | 109.5° |
| C47 | C48 | H57 | 108.0° | 109.5° |
| H54 | C47 | H55 | 109.5° | 109.5° |
| C49 | C48 | H56 | 108.0° | 109.5° |
| C49 | C48 | H57 | 108.0° | 109.4° |
| C48 | C49 | O12 | 116.0° | 120.0° |
| C48 | C49 | O13 | 118.1° | 120.0° |
| H56 | C48 | H57 | 109.4° | 109.5° |
| O12 | C49 | O13 | 125.7° | 120.0° |
| C49 | O13 | H58 | 109.5° | 117.0° |
| C50 | N11 | H59 | 120.4° | 120.0° |
| N11 | C50 | C51 | 113.5° | 109.5° |
| N11 | C50 | C52 | 107.6° | 109.5° |
| N11 | C50 | H60 | 108.7° | 109.4° |
| C50 | N11 | C46 | 119.1° | 120.0° |
| H59 | N11 | C46 | 120.4° | 120.0° |
| C51 | C50 | C52 | 110.9° | 109.5° |
| C51 | C50 | H60 | 108.7° | 109.5° |
| C50 | C51 | O14 | 121.9° | 120.0° |
| C50 | C51 | N13 | 119.8° | 120.0° |
| C52 | C50 | H60 | 107.3° | 109.4° |
| C50 | C52 | C53 | 112.4° | 109.5° |
| C50 | C52 | H61 | 108.7° | 109.5° |
| C50 | C52 | H62 | 108.7° | 109.5° |
| O14 | C51 | N13 | 118.3° | 120.0° |
| C53 | C52 | H61 | 108.7° | 109.4° |
| C53 | C52 | H62 | 108.7° | 109.5° |
| C52 | C53 | C54 | 112.7° | 109.5° |
| C52 | C53 | H63 | 108.7° | 109.4° |
| C52 | C53 | H64 | 108.6° | 109.5° |
| H61 | C52 | H62 | 109.5° | 109.4° |
| C54 | C53 | H63 | 108.6° | 109.4° |
| C54 | C53 | H64 | 108.6° | 109.5° |
| C53 | C54 | C55 | 111.9° | 109.5° |
| C53 | C54 | H65 | 108.9° | 109.5° |
| C53 | C54 | H66 | 108.9° | 109.5° |
| H63 | C53 | H64 | 109.5° | 109.5° |
| C55 | C54 | H65 | 108.9° | 109.5° |
| C55 | C54 | H66 | 108.9° | 109.4° |
| C54 | C55 | N12 | 111.4° | 109.5° |
| C54 | C55 | H67 | 109.0° | 109.5° |
| C54 | C55 | H68 | 109.0° | 109.4° |
| H65 | C54 | H66 | 109.5° | 109.4° |
| N12 | C55 | H67 | 109.0° | 109.5° |
| N12 | C55 | H68 | 109.0° | 109.5° |
| C55 | N12 | H69 | 109.5° | 111.0° |
| C55 | N12 | H70 | 109.4° | 111.0° |
| H67 | C55 | H68 | 109.5° | 109.5° |
| H69 | N12 | H70 | 109.5° | 111.0° |
| C56 | N13 | H71 | 121.0° | 120.0° |
| N13 | C56 | C57 | 108.8° | 109.5° |
| N13 | C56 | C61 | 108.6° | 109.5° |
| N13 | C56 | H72 | 112.4° | 109.5° |
| C56 | N13 | C51 | 117.9° | 120.0° |
| H71 | N13 | C51 | 121.1° | 120.0° |
| C57 | C56 | C61 | 105.9° | 109.5° |
| C57 | C56 | H72 | 110.4° | 109.5° |
| C56 | C57 | C58 | 114.7° | 109.5° |
| C56 | C57 | H73 | 108.2° | 109.5° |
| C56 | C57 | H74 | 108.1° | 109.5° |
| C61 | C56 | H72 | 110.5° | 109.5° |
| C56 | C61 | O15 | 116.5° | 120.0° |
| C56 | C61 | N14 | 117.5° | 120.0° |
| C58 | C57 | H73 | 108.1° | 109.5° |
| C58 | C57 | H74 | 108.1° | 109.5° |
| C57 | C58 | C59 | 105.7° | 109.5° |
| C57 | C58 | C60 | 109.7° | 109.4° |
| C57 | C58 | H75 | 108.6° | 109.4° |
| H73 | C57 | H74 | 109.5° | 109.4° |
| C59 | C58 | C60 | 114.3° | 109.5° |
| C59 | C58 | H75 | 109.4° | 109.5° |
| C58 | C59 | H76 | 109.5° | 109.5° |
| C58 | C59 | H77 | 109.5° | 109.5° |
| C58 | C59 | H78 | 109.5° | 109.4° |
| C60 | C58 | H75 | 109.0° | 109.5° |
| C58 | C60 | H79 | 109.5° | 109.5° |
| C58 | C60 | H80 | 109.5° | 109.5° |
| C58 | C60 | H81 | 109.5° | 109.5° |
| H76 | C59 | H77 | 109.5° | 109.5° |
| H76 | C59 | H78 | 109.5° | 109.4° |
| H77 | C59 | H78 | 109.5° | 109.5° |
| H79 | C60 | H80 | 109.4° | 109.5° |
| H79 | C60 | H81 | 109.5° | 109.5° |
| H80 | C60 | H81 | 109.4° | 109.4° |
| O15 | C61 | N14 | 126.0° | 120.0° |
| C62 | N14 | H82 | 120.4° | 120.0° |
| N14 | C62 | C63 | 109.7° | 109.5° |
| N14 | C62 | C67 | 109.6° | 109.5° |
| N14 | C62 | H83 | 109.8° | 109.5° |
| C62 | N14 | C61 | 119.2° | 120.0° |
| H82 | N14 | C61 | 120.4° | 120.0° |
| C63 | C62 | C67 | 108.1° | 109.5° |
| C63 | C62 | H83 | 109.9° | 109.4° |
| C62 | C63 | C64 | 109.6° | 109.5° |
| C62 | C63 | H84 | 109.4° | 109.4° |
| C62 | C63 | H85 | 109.4° | 109.5° |
| C67 | C62 | H83 | 109.8° | 109.5° |
| C62 | C67 | O16 | 121.2° | 120.0° |
| C62 | C67 | N15 | 117.5° | 120.0° |
| C64 | C63 | H84 | 109.4° | 109.5° |
| C64 | C63 | H85 | 109.4° | 109.5° |
| C63 | C64 | C65 | 113.4° | 109.5° |
| C63 | C64 | C66 | 110.3° | 109.5° |
| C63 | C64 | H86 | 107.1° | 109.5° |
| H84 | C63 | H85 | 109.5° | 109.5° |
| C65 | C64 | C66 | 111.0° | 109.4° |
| C65 | C64 | H86 | 107.2° | 109.5° |
| C64 | C65 | H87 | 109.5° | 109.5° |
| C64 | C65 | H88 | 109.5° | 109.5° |
| C64 | C65 | H89 | 109.5° | 109.4° |
| C66 | C64 | H86 | 107.5° | 109.5° |
| C64 | C66 | H90 | 109.5° | 109.5° |
| C64 | C66 | H91 | 109.5° | 109.4° |
| C64 | C66 | H92 | 109.5° | 109.5° |
| H87 | C65 | H88 | 109.4° | 109.5° |
| H87 | C65 | H89 | 109.5° | 109.5° |
| H88 | C65 | H89 | 109.5° | 109.5° |
| H90 | C66 | H91 | 109.5° | 109.5° |
| H90 | C66 | H92 | 109.4° | 109.5° |
| H91 | C66 | H92 | 109.5° | 109.5° |
| O16 | C67 | N15 | 121.1° | 120.0° |
| C68 | N15 | H93 | 119.6° | 120.0° |
| N15 | C68 | C69 | 106.2° | 109.5° |
| N15 | C68 | C73 | 109.0° | 109.4° |
| N15 | C68 | H94 | 109.0° | 109.5° |
| C68 | N15 | C67 | 120.9° | 120.0° |
| H93 | N15 | C67 | 119.5° | 120.0° |
| C69 | C68 | C73 | 115.3° | 109.5° |
| C69 | C68 | H94 | 108.3° | 109.5° |
| C68 | C69 | C70 | 115.4° | 109.5° |
| C68 | C69 | H95 | 108.0° | 109.4° |
| C68 | C69 | H96 | 108.0° | 109.5° |
| C73 | C68 | H94 | 109.0° | 109.4° |
| C68 | C73 | O17 | 119.0° | 120.0° |
| C68 | C73 | O18 | 126.4° | 120.0° |
| C70 | C69 | H95 | 108.0° | 109.5° |
| C70 | C69 | H96 | 108.0° | 109.5° |
| C69 | C70 | C71 | 113.1° | 109.5° |
| C69 | C70 | H97 | 108.6° | 109.5° |
| C69 | C70 | H98 | 108.6° | 109.4° |
| H95 | C69 | H96 | 109.4° | 109.5° |
| C71 | C70 | H97 | 108.6° | 109.5° |
| C71 | C70 | H98 | 108.6° | 109.5° |
| C70 | C71 | N16 | 110.1° | 109.4° |
| C70 | C71 | H99 | 109.3° | 109.4° |
| C70 | C71 | H100 | 109.3° | 109.4° |
| H97 | C70 | H98 | 109.4° | 109.5° |
| N16 | C71 | H99 | 109.3° | 109.5° |
| N16 | C71 | H100 | 109.3° | 109.5° |
| C71 | N16 | C72 | 125.4° | 120.0° |
| C71 | N16 | H101 | 117.3° | 120.0° |
| H99 | C71 | H100 | 109.4° | 109.5° |
| C72 | N16 | H101 | 117.3° | 120.0° |
| N16 | C72 | N17 | 117.1° | 120.0° |
| N16 | C72 | N18 | 123.7° | 120.0° |
| N17 | C72 | N18 | 119.2° | 120.0° |
| C72 | N17 | H102 | 120.0° | 120.0° |
| C72 | N17 | H103 | 120.0° | 120.0° |
| C72 | N18 | H104 | 120.0° | 120.0° |
| C72 | N18 | H105 | 120.0° | 120.0° |
| H102 | N17 | H103 | 120.0° | 120.0° |
| H104 | N18 | H105 | 120.0° | 120.0° |
| O17 | C73 | O18 | 114.5° | 120.0° |
| C73 | O18 | H106 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 90.0° | 124.0° |
| N1 | C1 | C2 | C4 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C4 | H3 | 90.0° | 120.0° |
| N1 | C1 | C2 | C3 | 90.0° | 55.0° |
| N1 | C1 | C2 | O1 | 90.0° | 65.0° |
| N1 | C1 | C2 | H4 | 90.0° | 175.1° |
| N1 | C1 | C4 | O2 | 90.0° | 20.0° |
| N1 | C1 | C4 | N2 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 60.0° |
| H1 | N1 | C1 | C4 | 90.0° | 60.0° |
| H1 | N1 | C1 | H3 | 90.0° | 180.0° |
| H2 | N1 | C1 | C2 | 90.0° | 64.0° |
| H2 | N1 | C1 | C4 | 90.0° | 176.0° |
| H2 | N1 | C1 | H3 | 90.0° | 56.0° |
| C2 | C1 | C4 | H3 | 90.0° | 120.0° |
| C1 | C2 | C3 | O1 | 90.0° | 120.0° |
| C1 | C2 | C3 | H4 | 90.0° | 120.0° |
| C1 | C2 | O1 | H4 | 90.0° | 120.0° |
| C1 | C2 | C3 | H5 | 90.0° | 60.0° |
| C1 | C2 | C3 | H6 | 90.0° | 180.0° |
| C1 | C2 | C3 | H7 | 90.0° | 60.0° |
| C1 | C2 | O1 | H8 | 90.0° | 60.0° |
| C2 | C1 | C4 | O2 | 90.0° | 100.0° |
| C2 | C1 | C4 | N2 | 90.0° | 80.0° |
| C4 | C1 | C2 | C3 | 90.0° | 175.0° |
| C4 | C1 | C2 | O1 | 90.0° | 55.0° |
| C4 | C1 | C2 | H4 | 90.0° | 64.9° |
| C1 | C4 | O2 | N2 | 90.0° | 179.9° |
| C1 | C4 | N2 | C5 | 90.0° | 180.0° |
| C1 | C4 | N2 | H9 | 90.0° | 0.0° |
| H3 | C1 | C2 | C3 | 90.0° | 65.0° |
| H3 | C1 | C2 | O1 | 90.0° | 175.0° |
| H3 | C1 | C2 | H4 | 90.0° | 55.0° |
| H3 | C1 | C4 | O2 | 90.0° | 140.0° |
| H3 | C1 | C4 | N2 | 90.0° | 40.0° |
| C3 | C2 | O1 | H4 | 90.0° | 120.0° |
| C2 | C3 | H5 | H6 | 90.0° | 120.0° |
| C2 | C3 | H5 | H7 | 90.0° | 120.0° |
| C2 | C3 | H6 | H7 | 90.0° | 120.0° |
| C3 | C2 | O1 | H8 | 90.0° | 60.0° |
| O1 | C2 | C3 | H5 | 90.0° | 60.0° |
| O1 | C2 | C3 | H6 | 90.0° | 60.0° |
| O1 | C2 | C3 | H7 | 90.0° | 180.0° |
| H4 | C2 | C3 | H5 | 90.0° | 180.0° |
| H4 | C2 | C3 | H6 | 90.0° | 60.0° |
| H4 | C2 | C3 | H7 | 90.0° | 60.0° |
| H4 | C2 | O1 | H8 | 90.0° | 180.0° |
| H5 | C3 | H6 | H7 | 90.0° | 120.0° |
| O2 | C4 | N2 | C5 | 90.0° | 0.0° |
| O2 | C4 | N2 | H9 | 90.0° | 179.9° |
| C5 | N2 | H9 | C4 | 179.9° | 179.9° |
| N2 | C5 | C6 | C7 | 124.6° | 120.0° |
| N2 | C5 | C6 | H10 | 117.7° | 120.0° |
| N2 | C5 | C7 | H10 | 118.8° | 120.0° |
| N2 | C5 | C6 | H11 | 180.0° | 60.0° |
| N2 | C5 | C6 | H12 | 60.0° | 180.0° |
| N2 | C5 | C6 | H13 | 60.0° | 60.0° |
| N2 | C5 | C7 | O3 | 159.2° | 0.0° |
| N2 | C5 | C7 | N3 | 18.6° | 180.0° |
| H9 | N2 | C5 | C6 | 18.4° | 94.9° |
| H9 | N2 | C5 | C7 | 105.9° | 25.1° |
| H9 | N2 | C5 | H10 | 135.6° | 145.0° |
| C6 | C5 | C7 | H10 | 117.5° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H13 | 120.0° | 120.0° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| C6 | C5 | C7 | O3 | 77.1° | 120.0° |
| C6 | C5 | N2 | C4 | 161.6° | 85.0° |
| C6 | C5 | C7 | N3 | 105.1° | 60.0° |
| C7 | C5 | C6 | H11 | 55.4° | 180.0° |
| C7 | C5 | C6 | H12 | 64.6° | 60.0° |
| C7 | C5 | C6 | H13 | 175.4° | 60.0° |
| C5 | C7 | O3 | N3 | 177.7° | 180.0° |
| C5 | C7 | N3 | C8 | 177.6° | 180.0° |
| C5 | C7 | N3 | H14 | 2.4° | 0.0° |
| C7 | C5 | N2 | C4 | 74.1° | 155.0° |
| H10 | C5 | C6 | H11 | 62.3° | 60.0° |
| H10 | C5 | C6 | H12 | 177.7° | 60.0° |
| H10 | C5 | C6 | H13 | 57.7° | 180.0° |
| H10 | C5 | C7 | O3 | 40.4° | 120.0° |
| H10 | C5 | N2 | C4 | 44.4° | 35.0° |
| H10 | C5 | C7 | N3 | 137.4° | 60.0° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| O3 | C7 | N3 | C8 | 4.7° | 0.0° |
| O3 | C7 | N3 | H14 | 175.3° | 180.0° |
| C8 | N3 | H14 | C7 | 180.0° | 180.0° |
| N3 | C8 | C9 | C18 | 123.9° | 120.0° |
| N3 | C8 | C9 | H15 | 119.5° | 119.9° |
| N3 | C8 | C18 | H15 | 116.9° | 119.9° |
| N3 | C8 | C9 | C10 | 70.5° | 65.0° |
| N3 | C8 | C9 | H16 | 50.0° | 175.0° |
| N3 | C8 | C9 | H17 | 169.0° | 55.0° |
| N3 | C8 | C18 | O4 | 152.5° | 0.0° |
| N3 | C8 | C18 | N5 | 32.4° | 180.0° |
| H14 | N3 | C8 | C9 | 0.5° | 95.0° |
| H14 | N3 | C8 | C18 | 125.5° | 25.0° |
| H14 | N3 | C8 | H15 | 118.3° | 145.0° |
| C9 | C8 | C18 | H15 | 116.5° | 120.1° |
| C8 | C9 | C10 | H16 | 120.5° | 120.0° |
| C8 | C9 | C10 | H17 | 120.5° | 120.0° |
| C8 | C9 | H16 | H17 | 118.4° | 120.0° |
| C8 | C9 | C10 | C11 | 93.7° | 95.0° |
| C8 | C9 | C10 | C17 | 87.5° | 84.7° |
| C9 | C8 | C18 | O4 | 80.9° | 120.0° |
| C9 | C8 | N3 | C7 | 179.5° | 85.0° |
| C9 | C8 | C18 | N5 | 94.2° | 60.0° |
| C18 | C8 | C9 | C10 | 53.4° | 175.0° |
| C18 | C8 | C9 | H16 | 173.9° | 55.0° |
| C18 | C8 | C9 | H17 | 67.1° | 65.0° |
| C8 | C18 | O4 | N5 | 174.5° | 179.9° |
| C8 | C18 | N5 | C19 | 160.0° | 180.0° |
| C8 | C18 | N5 | H24 | 20.0° | 0.0° |
| C18 | C8 | N3 | C7 | 54.5° | 155.0° |
| H15 | C8 | C9 | C10 | 170.0° | 55.0° |
| H15 | C8 | C9 | H16 | 69.5° | 65.1° |
| H15 | C8 | C9 | H17 | 49.5° | 174.9° |
| H15 | C8 | C18 | O4 | 35.6° | 119.9° |
| H15 | C8 | N3 | C7 | 61.7° | 35.0° |
| H15 | C8 | C18 | N5 | 149.3° | 60.0° |
| C10 | C9 | H16 | H17 | 118.4° | 119.9° |
| C9 | C10 | C11 | C17 | 179.0° | 179.7° |
| C9 | C10 | C11 | N4 | 179.1° | 180.0° |
| C9 | C10 | C11 | H18 | 0.9° | 0.1° |
| C9 | C10 | C17 | C12 | 179.4° | 179.9° |
| C9 | C10 | C17 | C16 | 0.2° | 0.7° |
| H16 | C9 | C10 | C11 | 26.8° | 145.0° |
| H16 | C9 | C10 | C17 | 152.0° | 35.3° |
| H17 | C9 | C10 | C11 | 145.8° | 25.1° |
| H17 | C9 | C10 | C17 | 33.0° | 155.3° |
| C10 | C11 | N4 | H18 | 180.0° | 180.0° |
| C10 | C11 | N4 | C12 | 0.3° | 0.0° |
| C10 | C11 | N4 | H19 | 179.8° | 180.0° |
| C11 | C10 | C17 | C12 | 0.4° | 0.4° |
| C11 | C10 | C17 | C16 | 179.2° | 179.5° |
| C17 | C10 | C11 | N4 | 0.1° | 0.2° |
| C17 | C10 | C11 | H18 | 179.9° | 179.8° |
| C10 | C17 | C12 | N4 | 0.6° | 0.3° |
| C10 | C17 | C12 | C13 | 179.1° | 179.9° |
| C10 | C17 | C12 | C16 | 179.7° | 179.3° |
| C10 | C17 | C16 | C15 | 179.1° | 179.7° |
| C10 | C17 | C16 | H23 | 0.9° | 0.7° |
| C11 | N4 | C12 | H19 | 180.0° | 179.9° |
| C11 | N4 | C12 | C13 | 178.9° | 180.0° |
| C11 | N4 | C12 | C17 | 0.5° | 0.2° |
| H18 | C11 | N4 | C12 | 179.7° | 180.0° |
| H18 | C11 | N4 | H19 | 0.3° | 0.1° |
| N4 | C12 | C13 | C17 | 178.1° | 179.7° |
| N4 | C12 | C13 | C14 | 179.8° | 180.0° |
| N4 | C12 | C13 | H20 | 0.2° | 0.1° |
| N4 | C12 | C17 | C16 | 179.1° | 179.7° |
| H19 | N4 | C12 | C13 | 1.2° | 0.0° |
| H19 | N4 | C12 | C17 | 179.5° | 179.7° |
| C12 | C13 | C14 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | H21 | 178.3° | 180.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.5° |
| C17 | C12 | C13 | C14 | 2.1° | 0.3° |
| C17 | C12 | C13 | H20 | 177.9° | 179.8° |
| C12 | C17 | C16 | C15 | 1.4° | 0.6° |
| C12 | C17 | C16 | H23 | 178.7° | 179.8° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H22 | 179.9° | 179.9° |
| H20 | C13 | C14 | C15 | 178.3° | 180.0° |
| H20 | C13 | C14 | H21 | 1.7° | 0.0° |
| C14 | C15 | C16 | H22 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.3° |
| C14 | C15 | C16 | H23 | 178.3° | 180.0° |
| H21 | C14 | C15 | C16 | 179.9° | 180.0° |
| H21 | C14 | C15 | H22 | 0.1° | 0.1° |
| C15 | C16 | C17 | H23 | 180.0° | 179.7° |
| H22 | C15 | C16 | C17 | 178.3° | 179.7° |
| H22 | C15 | C16 | H23 | 1.7° | 0.0° |
| O4 | C18 | N5 | C19 | 14.8° | 0.1° |
| O4 | C18 | N5 | H24 | 165.2° | 179.9° |
| C19 | N5 | H24 | C18 | 180.0° | 180.0° |
| N5 | C19 | C20 | C21 | 116.1° | 120.0° |
| N5 | C19 | C20 | H25 | 122.0° | 120.0° |
| N5 | C19 | C21 | H25 | 120.1° | 120.0° |
| N5 | C19 | C20 | O5 | 167.7° | 0.0° |
| N5 | C19 | C21 | C22 | 51.9° | 65.0° |
| N5 | C19 | C21 | H26 | 68.6° | 175.0° |
| N5 | C19 | C21 | H27 | 172.3° | 55.0° |
| N5 | C19 | C20 | N6 | 15.9° | 180.0° |
| H24 | N5 | C19 | C20 | 80.2° | 25.0° |
| H24 | N5 | C19 | C21 | 38.4° | 95.0° |
| H24 | N5 | C19 | H25 | 158.3° | 145.0° |
| C20 | C19 | C21 | H25 | 121.7° | 120.0° |
| C19 | C20 | O5 | N6 | 176.4° | 180.0° |
| C20 | C19 | C21 | C22 | 66.3° | 175.0° |
| C20 | C19 | C21 | H26 | 173.3° | 55.0° |
| C20 | C19 | C21 | H27 | 54.2° | 65.0° |
| C19 | C20 | N6 | C28 | 171.7° | 180.0° |
| C19 | C20 | N6 | H33 | 8.3° | 0.0° |
| C20 | C19 | N5 | C18 | 99.8° | 155.0° |
| C21 | C19 | C20 | O5 | 51.6° | 120.0° |
| C19 | C21 | C22 | H26 | 120.5° | 120.0° |
| C19 | C21 | C22 | H27 | 120.4° | 120.0° |
| C19 | C21 | H26 | H27 | 118.6° | 120.0° |
| C19 | C21 | C22 | C23 | 120.4° | 90.0° |
| C19 | C21 | C22 | C24 | 59.0° | 90.3° |
| C21 | C19 | N5 | C18 | 141.6° | 85.0° |
| C21 | C19 | C20 | N6 | 132.0° | 59.9° |
| H25 | C19 | C20 | O5 | 70.3° | 120.0° |
| H25 | C19 | C21 | C22 | 172.0° | 55.0° |
| H25 | C19 | C21 | H26 | 51.6° | 65.0° |
| H25 | C19 | C21 | H27 | 67.5° | 175.0° |
| H25 | C19 | N5 | C18 | 21.7° | 35.0° |
| H25 | C19 | C20 | N6 | 106.1° | 60.0° |
| O5 | C20 | N6 | C28 | 11.8° | 0.0° |
| O5 | C20 | N6 | H33 | 168.3° | 180.0° |
| C22 | C21 | H26 | H27 | 118.6° | 120.0° |
| C21 | C22 | C23 | C24 | 179.5° | 179.7° |
| C21 | C22 | C23 | C25 | 179.3° | 180.0° |
| C21 | C22 | C23 | H28 | 0.7° | 0.0° |
| C21 | C22 | C24 | C26 | 179.6° | 180.0° |
| C21 | C22 | C24 | H29 | 0.4° | 0.0° |
| H26 | C21 | C22 | C23 | 0.0° | 30.0° |
| H26 | C21 | C22 | C24 | 179.5° | 149.7° |
| H27 | C21 | C22 | C23 | 119.1° | 150.0° |
| H27 | C21 | C22 | C24 | 61.4° | 29.7° |
| C22 | C23 | C25 | H28 | 180.0° | 180.0° |
| C23 | C22 | C24 | C26 | 0.2° | 0.3° |
| C23 | C22 | C24 | H29 | 179.8° | 179.7° |
| C22 | C23 | C25 | C27 | 0.7° | 0.0° |
| C22 | C23 | C25 | H30 | 179.3° | 180.0° |
| C24 | C22 | C23 | C25 | 0.2° | 0.3° |
| C24 | C22 | C23 | H28 | 179.8° | 179.7° |
| C22 | C24 | C26 | H29 | 180.0° | 180.0° |
| C22 | C24 | C26 | C27 | 0.0° | 0.0° |
| C22 | C24 | C26 | H31 | 180.0° | 180.0° |
| C23 | C25 | C27 | H30 | 180.0° | 179.9° |
| C23 | C25 | C27 | C26 | 0.9° | 0.3° |
| C23 | C25 | C27 | O6 | 179.5° | 180.0° |
| H28 | C23 | C25 | C27 | 179.3° | 180.0° |
| H28 | C23 | C25 | H30 | 0.7° | 0.0° |
| C24 | C26 | C27 | C25 | 0.6° | 0.3° |
| C24 | C26 | C27 | H31 | 180.0° | 180.0° |
| C24 | C26 | C27 | O6 | 179.8° | 180.0° |
| H29 | C24 | C26 | C27 | 180.0° | 180.0° |
| H29 | C24 | C26 | H31 | 0.0° | 0.0° |
| C25 | C27 | C26 | O6 | 179.6° | 179.7° |
| C25 | C27 | C26 | H31 | 179.4° | 179.7° |
| C25 | C27 | O6 | H32 | 180.0° | 90.0° |
| H30 | C25 | C27 | C26 | 179.1° | 179.7° |
| H30 | C25 | C27 | O6 | 0.5° | 0.0° |
| C26 | C27 | O6 | H32 | 0.4° | 89.7° |
| H31 | C26 | C27 | O6 | 0.2° | 0.0° |
| C28 | N6 | H33 | C20 | 180.0° | 180.0° |
| N6 | C28 | C29 | C30 | 119.7° | 120.0° |
| N6 | C28 | C29 | H34 | 120.3° | 120.0° |
| N6 | C28 | C30 | H34 | 122.9° | 120.0° |
| N6 | C28 | C29 | H35 | 180.0° | 60.0° |
| N6 | C28 | C29 | H36 | 60.0° | 180.0° |
| N6 | C28 | C29 | H37 | 60.0° | 60.0° |
| N6 | C28 | C30 | O7 | 121.2° | 0.1° |
| N6 | C28 | C30 | N7 | 42.4° | 180.0° |
| H33 | N6 | C28 | C29 | 1.0° | 95.0° |
| H33 | N6 | C28 | C30 | 118.4° | 25.0° |
| H33 | N6 | C28 | H34 | 118.7° | 145.0° |
| C29 | C28 | C30 | H34 | 119.3° | 120.0° |
| C28 | C29 | H35 | H36 | 120.0° | 119.9° |
| C28 | C29 | H35 | H37 | 120.0° | 120.0° |
| C28 | C29 | H36 | H37 | 120.0° | 120.0° |
| C29 | C28 | C30 | O7 | 121.0° | 120.0° |
| C29 | C28 | N6 | C20 | 179.1° | 85.0° |
| C29 | C28 | C30 | N7 | 75.4° | 60.1° |
| C30 | C28 | C29 | H35 | 60.3° | 180.0° |
| C30 | C28 | C29 | H36 | 59.7° | 60.0° |
| C30 | C28 | C29 | H37 | 179.7° | 60.0° |
| C28 | C30 | O7 | N7 | 163.2° | 179.9° |
| C28 | C30 | N7 | C31 | 176.7° | 175.2° |
| C28 | C30 | N7 | H38 | 3.3° | 4.9° |
| C30 | C28 | N6 | C20 | 61.6° | 155.1° |
| H34 | C28 | C29 | H35 | 59.7° | 59.9° |
| H34 | C28 | C29 | H36 | 179.7° | 60.0° |
| H34 | C28 | C29 | H37 | 60.3° | 179.9° |
| H34 | C28 | C30 | O7 | 1.7° | 120.0° |
| H34 | C28 | N6 | C20 | 61.3° | 35.0° |
| H34 | C28 | C30 | N7 | 165.3° | 59.9° |
| H35 | C29 | H36 | H37 | 120.0° | 120.0° |
| O7 | C30 | N7 | C31 | 19.9° | 4.7° |
| O7 | C30 | N7 | H38 | 160.1° | 175.2° |
| C31 | N7 | H38 | C30 | 180.0° | 179.9° |
| N7 | C31 | C32 | C33 | 121.0° | 120.0° |
| N7 | C31 | C32 | H39 | 118.7° | 120.0° |
| N7 | C31 | C33 | H39 | 122.7° | 120.0° |
| N7 | C31 | C32 | O8 | 153.2° | 0.0° |
| N7 | C31 | C33 | C34 | 179.2° | 65.5° |
| N7 | C31 | C33 | H40 | 60.7° | 174.5° |
| N7 | C31 | C33 | H41 | 59.1° | 54.5° |
| N7 | C31 | C32 | N9 | 36.9° | 180.0° |
| H38 | N7 | C31 | C32 | 102.3° | 62.5° |
| H38 | N7 | C31 | C33 | 17.6° | 57.5° |
| H38 | N7 | C31 | H39 | 139.9° | 177.5° |
| C32 | C31 | C33 | H39 | 119.8° | 120.0° |
| C31 | C32 | O8 | N9 | 168.7° | 180.0° |
| C32 | C31 | C33 | C34 | 63.4° | 174.5° |
| C32 | C31 | C33 | H40 | 56.7° | 54.5° |
| C32 | C31 | C33 | H41 | 176.5° | 65.4° |
| C31 | C32 | N9 | C36 | 178.7° | 180.0° |
| C31 | C32 | N9 | H44 | 1.3° | 0.0° |
| C32 | C31 | N7 | C30 | 77.7° | 117.4° |
| C33 | C31 | C32 | O8 | 85.7° | 120.0° |
| C31 | C33 | C34 | H40 | 120.1° | 120.0° |
| C31 | C33 | C34 | H41 | 120.1° | 120.0° |
| C31 | C33 | H40 | H41 | 119.6° | 120.0° |
| C31 | C33 | C34 | O9 | 50.7° | 3.0° |
| C31 | C33 | C34 | N8 | 123.2° | 176.9° |
| C33 | C31 | N7 | C30 | 162.4° | 122.6° |
| C33 | C31 | C32 | N9 | 84.1° | 60.0° |
| H39 | C31 | C32 | O8 | 34.5° | 120.0° |
| H39 | C31 | C33 | C34 | 56.5° | 54.6° |
| H39 | C31 | C33 | H40 | 176.6° | 65.5° |
| H39 | C31 | C33 | H41 | 63.7° | 174.6° |
| H39 | C31 | N7 | C30 | 40.1° | 2.6° |
| H39 | C31 | C32 | N9 | 155.6° | 60.0° |
| O8 | C32 | N9 | C36 | 9.9° | 0.0° |
| O8 | C32 | N9 | H44 | 170.1° | 180.0° |
| C34 | C33 | H40 | H41 | 119.6° | 120.0° |
| C33 | C34 | O9 | N8 | 173.4° | 179.9° |
| C33 | C34 | N8 | H42 | 173.5° | 0.0° |
| C33 | C34 | N8 | H43 | 6.4° | 180.0° |
| H40 | C33 | C34 | O9 | 170.8° | 123.0° |
| H40 | C33 | C34 | N8 | 3.1° | 56.9° |
| H41 | C33 | C34 | O9 | 69.5° | 117.0° |
| H41 | C33 | C34 | N8 | 116.7° | 63.0° |
| O9 | C34 | N8 | H42 | 0.0° | 180.0° |
| O9 | C34 | N8 | H43 | 180.0° | 0.1° |
| C34 | N8 | H42 | H43 | 180.0° | 179.9° |
| O10 | C35 | C36 | N10 | 177.9° | 180.0° |
| O10 | C35 | C36 | N9 | 138.8° | 0.0° |
| O10 | C35 | C36 | C37 | 103.7° | 120.0° |
| O10 | C35 | C36 | H45 | 18.5° | 120.0° |
| O10 | C35 | N10 | C45 | 0.9° | 0.0° |
| O10 | C35 | N10 | H52 | 179.1° | 180.0° |
| C35 | C36 | N9 | C37 | 120.8° | 120.0° |
| C35 | C36 | N9 | H45 | 119.9° | 120.0° |
| C35 | C36 | N9 | H44 | 119.5° | 25.0° |
| C35 | C36 | C37 | H45 | 122.0° | 120.0° |
| C35 | C36 | C37 | C38 | 64.2° | 175.0° |
| C35 | C36 | C37 | H46 | 56.7° | 55.0° |
| C35 | C36 | C37 | H47 | 174.9° | 65.0° |
| C36 | C35 | N10 | C45 | 176.9° | 180.0° |
| C36 | C35 | N10 | H52 | 3.1° | 0.0° |
| C35 | C36 | N9 | C32 | 60.5° | 155.0° |
| C36 | N9 | H44 | C32 | 180.0° | 180.0° |
| N9 | C36 | C37 | H45 | 119.5° | 119.9° |
| N9 | C36 | C37 | C38 | 177.3° | 65.0° |
| N9 | C36 | C37 | H46 | 61.8° | 175.0° |
| N9 | C36 | C37 | H47 | 56.4° | 55.0° |
| N9 | C36 | C35 | N10 | 43.3° | 180.0° |
| H44 | N9 | C36 | C37 | 1.3° | 95.0° |
| H44 | N9 | C36 | H45 | 120.6° | 145.0° |
| C36 | C37 | C38 | H46 | 120.9° | 120.0° |
| C36 | C37 | C38 | H47 | 120.9° | 120.0° |
| C36 | C37 | H46 | H47 | 117.2° | 120.0° |
| C36 | C37 | C38 | C41 | 118.3° | 89.9° |
| C36 | C37 | C38 | C42 | 64.0° | 90.3° |
| C37 | C36 | N9 | C32 | 178.7° | 85.0° |
| C37 | C36 | C35 | N10 | 74.2° | 60.0° |
| H45 | C36 | C37 | C38 | 57.8° | 55.0° |
| H45 | C36 | C37 | H46 | 178.7° | 65.0° |
| H45 | C36 | C37 | H47 | 63.1° | 175.0° |
| H45 | C36 | N9 | C32 | 59.4° | 35.0° |
| H45 | C36 | C35 | N10 | 163.6° | 60.0° |
| C38 | C37 | H46 | H47 | 117.3° | 120.0° |
| C37 | C38 | C41 | C42 | 177.7° | 179.8° |
| C37 | C38 | C41 | C43 | 178.9° | 180.0° |
| C37 | C38 | C41 | H48 | 1.1° | 0.1° |
| C37 | C38 | C42 | C44 | 178.1° | 179.9° |
| C37 | C38 | C42 | H49 | 1.9° | 0.0° |
| H46 | C37 | C38 | C41 | 2.6° | 30.1° |
| H46 | C37 | C38 | C42 | 175.1° | 149.7° |
| H47 | C37 | C38 | C41 | 120.9° | 150.1° |
| H47 | C37 | C38 | C42 | 56.9° | 29.7° |
| C38 | C41 | C43 | C39 | 1.5° | 0.1° |
| C38 | C41 | C43 | H48 | 180.0° | 179.9° |
| C41 | C38 | C42 | C44 | 0.4° | 0.3° |
| C41 | C38 | C42 | H49 | 179.6° | 179.8° |
| C38 | C41 | C43 | H50 | 178.5° | 179.8° |
| C38 | C42 | C44 | C39 | 0.0° | 0.1° |
| C42 | C38 | C41 | C43 | 1.2° | 0.2° |
| C42 | C38 | C41 | H48 | 178.8° | 179.7° |
| C38 | C42 | C44 | H49 | 180.0° | 180.0° |
| C38 | C42 | C44 | H51 | 180.0° | 179.7° |
| C40 | C39 | C43 | C44 | 179.9° | 179.8° |
| C39 | C40 | F1 | F2 | 121.7° | 120.0° |
| C39 | C40 | F1 | F3 | 122.4° | 120.1° |
| C39 | C40 | F2 | F3 | 127.3° | 120.1° |
| C40 | C39 | C43 | C41 | 178.8° | 179.9° |
| C40 | C39 | C44 | C42 | 179.5° | 180.0° |
| C40 | C39 | C43 | H50 | 1.2° | 0.2° |
| C40 | C39 | C44 | H51 | 0.5° | 0.2° |
| C43 | C39 | C40 | F1 | 107.8° | 90.0° |
| C43 | C39 | C40 | F2 | 135.2° | 150.0° |
| C43 | C39 | C40 | F3 | 9.2° | 30.0° |
| C39 | C43 | C41 | H50 | 180.0° | 179.7° |
| C39 | C43 | C41 | H48 | 178.5° | 180.0° |
| C43 | C39 | C44 | C42 | 0.4° | 0.2° |
| C43 | C39 | C44 | H51 | 179.6° | 180.0° |
| C44 | C39 | C40 | F1 | 72.1° | 89.7° |
| C44 | C39 | C40 | F2 | 44.9° | 30.2° |
| C44 | C39 | C40 | F3 | 170.9° | 150.2° |
| C44 | C39 | C43 | C41 | 1.1° | 0.3° |
| C39 | C44 | C42 | H51 | 180.0° | 179.8° |
| C39 | C44 | C42 | H49 | 180.0° | 180.0° |
| C44 | C39 | C43 | H50 | 178.9° | 180.0° |
| F1 | C40 | F2 | F3 | 111.1° | 120.0° |
| H48 | C41 | C43 | H50 | 1.5° | 0.3° |
| H49 | C42 | C44 | H51 | 0.0° | 0.2° |
| C45 | N10 | H52 | C35 | 180.0° | 180.0° |
| N10 | C45 | C46 | C47 | 119.8° | 120.0° |
| N10 | C45 | C46 | H53 | 119.6° | 119.9° |
| N10 | C45 | C47 | H53 | 121.0° | 119.9° |
| N10 | C45 | C46 | O11 | 136.8° | 0.0° |
| N10 | C45 | C47 | C48 | 78.9° | 64.9° |
| N10 | C45 | C47 | H54 | 160.6° | 175.0° |
| N10 | C45 | C47 | H55 | 41.6° | 55.1° |
| N10 | C45 | C46 | N11 | 31.0° | 180.0° |
| H52 | N10 | C45 | C46 | 109.4° | 25.0° |
| H52 | N10 | C45 | C47 | 9.9° | 95.0° |
| H52 | N10 | C45 | H53 | 130.8° | 145.0° |
| C46 | C45 | C47 | H53 | 121.0° | 120.0° |
| C45 | C46 | O11 | N11 | 168.3° | 180.0° |
| C46 | C45 | C47 | C48 | 163.1° | 175.0° |
| C46 | C45 | C47 | H54 | 42.6° | 55.0° |
| C46 | C45 | C47 | H55 | 76.4° | 65.0° |
| C45 | C46 | N11 | C50 | 172.9° | 180.0° |
| C45 | C46 | N11 | H59 | 7.1° | 0.1° |
| C46 | C45 | N10 | C35 | 70.6° | 155.0° |
| C47 | C45 | C46 | O11 | 103.4° | 120.0° |
| C45 | C47 | C48 | H54 | 120.5° | 120.0° |
| C45 | C47 | C48 | H55 | 120.5° | 120.0° |
| C45 | C47 | H54 | H55 | 118.5° | 119.9° |
| C45 | C47 | C48 | C49 | 126.3° | 180.0° |
| C45 | C47 | C48 | H56 | 112.8° | 60.0° |
| C45 | C47 | C48 | H57 | 5.5° | 60.0° |
| C47 | C45 | N10 | C35 | 170.1° | 84.9° |
| C47 | C45 | C46 | N11 | 88.9° | 59.9° |
| H53 | C45 | C46 | O11 | 17.2° | 120.0° |
| H53 | C45 | C47 | C48 | 42.1° | 55.0° |
| H53 | C45 | C47 | H54 | 78.3° | 65.0° |
| H53 | C45 | C47 | H55 | 162.6° | 175.0° |
| H53 | C45 | N10 | C35 | 49.2° | 35.0° |
| H53 | C45 | C46 | N11 | 150.5° | 60.1° |
| O11 | C46 | N11 | C50 | 4.5° | 0.1° |
| O11 | C46 | N11 | H59 | 175.5° | 179.9° |
| C48 | C47 | H54 | H55 | 118.5° | 120.0° |
| C47 | C48 | C49 | H56 | 120.9° | 120.0° |
| C47 | C48 | C49 | H57 | 120.9° | 120.0° |
| C47 | C48 | H56 | H57 | 117.3° | 120.0° |
| C47 | C48 | C49 | O12 | 106.1° | 0.0° |
| C47 | C48 | C49 | O13 | 78.1° | 180.0° |
| H54 | C47 | C48 | C49 | 5.8° | 60.0° |
| H54 | C47 | C48 | H56 | 126.7° | 180.0° |
| H54 | C47 | C48 | H57 | 115.0° | 60.0° |
| H55 | C47 | C48 | C49 | 113.2° | 60.0° |
| H55 | C47 | C48 | H56 | 7.7° | 60.0° |
| H55 | C47 | C48 | H57 | 125.9° | NaN° |
| C49 | C48 | H56 | H57 | 117.3° | 120.0° |
| C48 | C49 | O12 | O13 | 175.5° | 179.9° |
| C48 | C49 | O13 | H58 | 175.3° | 180.0° |
| H56 | C48 | C49 | O12 | 14.8° | 120.0° |
| H56 | C48 | C49 | O13 | 161.0° | 59.9° |
| H57 | C48 | C49 | O12 | 133.0° | 120.0° |
| H57 | C48 | C49 | O13 | 42.8° | 60.1° |
| O12 | C49 | O13 | H58 | 0.0° | 0.1° |
| C50 | N11 | H59 | C46 | 180.0° | 179.9° |
| N11 | C50 | C51 | C52 | 121.2° | 120.1° |
| N11 | C50 | C51 | H60 | 121.0° | 119.9° |
| N11 | C50 | C52 | H60 | 116.8° | 120.0° |
| N11 | C50 | C51 | O14 | 145.9° | 0.1° |
| N11 | C50 | C52 | C53 | 169.4° | 65.0° |
| N11 | C50 | C52 | H61 | 49.0° | 175.0° |
| N11 | C50 | C52 | H62 | 70.1° | 55.1° |
| N11 | C50 | C51 | N13 | 31.6° | 180.0° |
| H59 | N11 | C50 | C51 | 111.6° | 25.1° |
| H59 | N11 | C50 | C52 | 11.4° | 95.0° |
| H59 | N11 | C50 | H60 | 127.3° | 145.1° |
| C51 | C50 | C52 | H60 | 118.6° | 120.0° |
| C50 | C51 | O14 | N13 | 177.5° | 179.9° |
| C51 | C50 | C52 | C53 | 44.8° | 175.0° |
| C51 | C50 | C52 | H61 | 75.6° | 55.0° |
| C51 | C50 | C52 | H62 | 165.3° | 65.0° |
| C50 | C51 | N13 | C56 | 177.2° | 180.0° |
| C50 | C51 | N13 | H71 | 2.7° | 0.1° |
| C51 | C50 | N11 | C46 | 68.4° | 155.0° |
| C52 | C50 | C51 | O14 | 92.9° | 120.0° |
| C50 | C52 | C53 | H61 | 120.4° | 120.1° |
| C50 | C52 | C53 | H62 | 120.4° | 120.0° |
| C50 | C52 | H61 | H62 | 118.6° | 120.0° |
| C50 | C52 | C53 | C54 | 114.8° | 180.0° |
| C50 | C52 | C53 | H63 | 124.7° | 60.0° |
| C50 | C52 | C53 | H64 | 5.7° | 60.0° |
| C52 | C50 | N11 | C46 | 168.6° | 84.9° |
| C52 | C50 | C51 | N13 | 89.6° | 59.9° |
| H60 | C50 | C51 | O14 | 24.9° | 120.0° |
| H60 | C50 | C52 | C53 | 73.8° | 55.0° |
| H60 | C50 | C52 | H61 | 165.8° | 65.0° |
| H60 | C50 | C52 | H62 | 46.7° | 175.0° |
| H60 | C50 | N11 | C46 | 52.7° | 35.1° |
| H60 | C50 | C51 | N13 | 152.6° | 60.0° |
| O14 | C51 | N13 | C56 | 0.4° | 0.0° |
| O14 | C51 | N13 | H71 | 179.7° | 180.0° |
| C53 | C52 | H61 | H62 | 118.7° | 120.0° |
| C52 | C53 | C54 | H63 | 120.5° | 119.9° |
| C52 | C53 | C54 | H64 | 120.5° | 120.1° |
| C52 | C53 | H63 | H64 | 118.5° | 120.0° |
| C52 | C53 | C54 | C55 | 145.6° | 180.0° |
| C52 | C53 | C54 | H65 | 25.2° | 60.0° |
| C52 | C53 | C54 | H66 | 94.1° | 60.0° |
| H61 | C52 | C53 | C54 | 5.6° | 60.0° |
| H61 | C52 | C53 | H63 | 114.8° | 179.9° |
| H61 | C52 | C53 | H64 | 126.1° | 60.1° |
| H62 | C52 | C53 | C54 | 124.8° | 59.9° |
| H62 | C52 | C53 | H63 | 4.3° | 60.0° |
| H62 | C52 | C53 | H64 | 114.8° | 180.0° |
| C54 | C53 | H63 | H64 | 118.5° | 120.0° |
| C53 | C54 | C55 | H65 | 120.3° | 120.0° |
| C53 | C54 | C55 | H66 | 120.4° | 120.1° |
| C53 | C54 | H65 | H66 | 118.9° | 120.1° |
| C53 | C54 | C55 | N12 | 163.0° | 180.0° |
| C53 | C54 | C55 | H67 | 76.7° | 60.0° |
| C53 | C54 | C55 | H68 | 42.7° | 60.0° |
| H63 | C53 | C54 | C55 | 94.0° | 60.0° |
| H63 | C53 | C54 | H65 | 145.7° | 180.0° |
| H63 | C53 | C54 | H66 | 26.4° | 59.9° |
| H64 | C53 | C54 | C55 | 25.1° | 60.0° |
| H64 | C53 | C54 | H65 | 95.3° | 60.0° |
| H64 | C53 | C54 | H66 | 145.5° | 179.9° |
| C55 | C54 | H65 | H66 | 118.9° | 119.9° |
| C54 | C55 | N12 | H67 | 120.3° | 120.0° |
| C54 | C55 | N12 | H68 | 120.3° | 120.0° |
| C54 | C55 | H67 | H68 | 119.1° | 120.0° |
| C54 | C55 | N12 | H69 | 180.0° | 180.0° |
| C54 | C55 | N12 | H70 | 60.0° | 56.1° |
| H65 | C54 | C55 | N12 | 42.6° | 60.0° |
| H65 | C54 | C55 | H67 | 162.9° | 179.9° |
| H65 | C54 | C55 | H68 | 77.7° | 60.0° |
| H66 | C54 | C55 | N12 | 76.6° | 60.0° |
| H66 | C54 | C55 | H67 | 43.6° | 60.0° |
| H66 | C54 | C55 | H68 | 163.1° | 180.0° |
| N12 | C55 | H67 | H68 | 119.1° | 120.1° |
| C55 | N12 | H69 | H70 | 120.0° | 124.0° |
| H67 | C55 | N12 | H69 | 59.7° | 60.1° |
| H67 | C55 | N12 | H70 | 179.7° | 176.0° |
| H68 | C55 | N12 | H69 | 59.8° | 60.0° |
| H68 | C55 | N12 | H70 | 60.3° | 63.9° |
| C56 | N13 | H71 | C51 | 180.0° | 180.0° |
| N13 | C56 | C57 | C61 | 116.5° | 120.0° |
| N13 | C56 | C57 | H72 | 123.8° | 120.0° |
| N13 | C56 | C61 | H72 | 123.8° | 120.0° |
| N13 | C56 | C57 | C58 | 63.4° | 65.0° |
| N13 | C56 | C57 | H73 | 175.8° | 175.0° |
| N13 | C56 | C57 | H74 | 57.4° | 55.1° |
| N13 | C56 | C61 | O15 | 146.2° | 0.0° |
| N13 | C56 | C61 | N14 | 35.6° | 180.0° |
| H71 | N13 | C56 | C57 | 7.0° | 95.0° |
| H71 | N13 | C56 | C61 | 107.8° | 25.0° |
| H71 | N13 | C56 | H72 | 129.6° | 145.0° |
| C57 | C56 | C61 | H72 | 119.6° | 120.0° |
| C56 | C57 | C58 | H73 | 120.8° | 120.0° |
| C56 | C57 | C58 | H74 | 120.8° | 120.1° |
| C56 | C57 | H73 | H74 | 117.6° | 120.0° |
| C56 | C57 | C58 | C59 | 56.2° | 65.0° |
| C56 | C57 | C58 | C60 | 179.8° | 175.0° |
| C56 | C57 | C58 | H75 | 61.1° | 55.0° |
| C57 | C56 | C61 | O15 | 97.1° | 120.0° |
| C57 | C56 | N13 | C51 | 173.0° | 85.0° |
| C57 | C56 | C61 | N14 | 81.0° | 60.1° |
| C61 | C56 | C57 | C58 | 179.9° | 175.0° |
| C61 | C56 | C57 | H73 | 59.3° | 55.0° |
| C61 | C56 | C57 | H74 | 59.1° | 64.9° |
| C56 | C61 | O15 | N14 | 178.0° | 180.0° |
| C56 | C61 | N14 | C62 | 178.0° | 175.0° |
| C56 | C61 | N14 | H82 | 2.0° | 5.0° |
| C61 | C56 | N13 | C51 | 72.2° | 155.0° |
| H72 | C56 | C57 | C58 | 60.4° | 55.0° |
| H72 | C56 | C57 | H73 | 60.4° | 65.0° |
| H72 | C56 | C57 | H74 | 178.8° | 175.1° |
| H72 | C56 | C61 | O15 | 22.5° | 120.0° |
| H72 | C56 | N13 | C51 | 50.4° | 35.0° |
| H72 | C56 | C61 | N14 | 159.4° | 59.9° |
| C58 | C57 | H73 | H74 | 117.6° | 120.0° |
| C57 | C58 | C59 | C60 | 120.7° | 120.0° |
| C57 | C58 | C59 | H75 | 116.8° | 120.0° |
| C57 | C58 | C60 | H75 | 118.8° | 119.9° |
| C57 | C58 | C59 | H76 | 180.0° | 60.0° |
| C57 | C58 | C59 | H77 | 60.0° | 60.0° |
| C57 | C58 | C59 | H78 | 60.0° | 180.0° |
| C57 | C58 | C60 | H79 | 180.0° | 60.0° |
| C57 | C58 | C60 | H80 | 60.0° | 180.0° |
| C57 | C58 | C60 | H81 | 60.0° | 60.0° |
| H73 | C57 | C58 | C59 | 64.6° | 55.0° |
| H73 | C57 | C58 | C60 | 59.0° | 65.0° |
| H73 | C57 | C58 | H75 | 178.1° | 175.0° |
| H74 | C57 | C58 | C59 | 177.0° | 175.0° |
| H74 | C57 | C58 | C60 | 59.4° | 54.9° |
| H74 | C57 | C58 | H75 | 59.6° | 65.0° |
| C59 | C58 | C60 | H75 | 122.8° | 120.1° |
| C58 | C59 | H76 | H77 | 120.0° | 120.1° |
| C58 | C59 | H76 | H78 | 120.0° | 120.0° |
| C58 | C59 | H77 | H78 | 120.0° | 120.0° |
| C59 | C58 | C60 | H79 | 61.6° | 180.0° |
| C59 | C58 | C60 | H80 | 58.4° | 60.0° |
| C59 | C58 | C60 | H81 | 178.4° | 60.0° |
| C60 | C58 | C59 | H76 | 59.3° | 180.0° |
| C60 | C58 | C59 | H77 | 179.4° | 60.0° |
| C60 | C58 | C59 | H78 | 60.6° | 60.0° |
| C58 | C60 | H79 | H80 | 120.0° | 120.0° |
| C58 | C60 | H79 | H81 | 120.0° | 120.0° |
| C58 | C60 | H80 | H81 | 120.0° | 120.0° |
| H75 | C58 | C59 | H76 | 63.2° | 59.9° |
| H75 | C58 | C59 | H77 | 56.8° | 180.0° |
| H75 | C58 | C59 | H78 | 176.8° | 60.0° |
| H75 | C58 | C60 | H79 | 61.2° | 59.9° |
| H75 | C58 | C60 | H80 | 178.8° | 60.1° |
| H75 | C58 | C60 | H81 | 58.8° | 180.0° |
| H76 | C59 | H77 | H78 | 120.0° | 120.0° |
| H79 | C60 | H80 | H81 | 120.0° | 120.0° |
| O15 | C61 | N14 | C62 | 0.0° | 5.0° |
| O15 | C61 | N14 | H82 | 180.0° | 175.0° |
| C62 | N14 | H82 | C61 | 180.0° | 180.0° |
| N14 | C62 | C63 | C67 | 119.4° | 120.0° |
| N14 | C62 | C63 | H83 | 120.8° | 120.0° |
| N14 | C62 | C67 | H83 | 120.7° | 120.0° |
| N14 | C62 | C63 | C64 | 83.0° | 175.3° |
| N14 | C62 | C63 | H84 | 157.0° | 64.8° |
| N14 | C62 | C63 | H85 | 37.0° | 55.2° |
| N14 | C62 | C67 | O16 | 138.9° | 26.5° |
| N14 | C62 | C67 | N15 | 36.6° | 153.5° |
| H82 | N14 | C62 | C63 | 1.8° | 96.5° |
| H82 | N14 | C62 | C67 | 116.7° | 23.6° |
| H82 | N14 | C62 | H83 | 122.6° | 143.5° |
| C63 | C62 | C67 | H83 | 119.9° | 120.0° |
| C62 | C63 | C64 | H84 | 120.0° | 119.9° |
| C62 | C63 | C64 | H85 | 120.0° | 120.0° |
| C62 | C63 | H84 | H85 | 119.9° | 120.0° |
| C62 | C63 | C64 | C65 | 73.7° | 174.3° |
| C62 | C63 | C64 | C66 | 161.0° | 65.7° |
| C62 | C63 | C64 | H86 | 44.4° | 54.3° |
| C63 | C62 | C67 | O16 | 101.6° | 93.5° |
| C63 | C62 | N14 | C61 | 178.2° | 83.5° |
| C63 | C62 | C67 | N15 | 82.9° | 86.5° |
| C67 | C62 | C63 | C64 | 157.6° | 64.7° |
| C67 | C62 | C63 | H84 | 37.6° | 55.2° |
| C67 | C62 | C63 | H85 | 82.4° | 175.3° |
| C62 | C67 | O16 | N15 | 175.3° | 180.0° |
| C62 | C67 | N15 | C68 | 178.2° | 175.6° |
| C62 | C67 | N15 | H93 | 1.8° | 4.4° |
| C67 | C62 | N14 | C61 | 63.3° | 156.4° |
| H83 | C62 | C63 | C64 | 37.7° | 55.3° |
| H83 | C62 | C63 | H84 | 82.2° | 175.2° |
| H83 | C62 | C63 | H85 | 157.8° | 64.7° |
| H83 | C62 | C67 | O16 | 18.2° | 146.5° |
| H83 | C62 | N14 | C61 | 57.4° | 36.4° |
| H83 | C62 | C67 | N15 | 157.3° | 33.5° |
| C64 | C63 | H84 | H85 | 120.0° | 120.1° |
| C63 | C64 | C65 | C66 | 124.9° | 120.0° |
| C63 | C64 | C65 | H86 | 118.0° | 120.0° |
| C63 | C64 | C66 | H86 | 116.4° | 120.0° |
| C63 | C64 | C65 | H87 | 180.0° | 60.0° |
| C63 | C64 | C65 | H88 | 60.0° | 180.0° |
| C63 | C64 | C65 | H89 | 60.0° | 60.0° |
| C63 | C64 | C66 | H90 | 180.0° | 54.2° |
| C63 | C64 | C66 | H91 | 60.0° | 65.8° |
| C63 | C64 | C66 | H92 | 60.0° | 174.3° |
| H84 | C63 | C64 | C65 | 46.3° | 54.4° |
| H84 | C63 | C64 | C66 | 79.0° | 174.4° |
| H84 | C63 | C64 | H86 | 164.4° | 65.6° |
| H85 | C63 | C64 | C65 | 166.3° | 65.7° |
| H85 | C63 | C64 | C66 | 41.0° | 54.3° |
| H85 | C63 | C64 | H86 | 75.6° | 174.3° |
| C65 | C64 | C66 | H86 | 116.9° | 120.0° |
| C64 | C65 | H87 | H88 | 120.0° | 120.0° |
| C64 | C65 | H87 | H89 | 120.0° | 119.9° |
| C64 | C65 | H88 | H89 | 120.0° | 120.0° |
| C65 | C64 | C66 | H90 | 53.4° | 65.8° |
| C65 | C64 | C66 | H91 | 66.7° | 174.2° |
| C65 | C64 | C66 | H92 | 173.3° | 54.3° |
| C66 | C64 | C65 | H87 | 55.1° | 60.0° |
| C66 | C64 | C65 | H88 | 175.1° | 60.0° |
| C66 | C64 | C65 | H89 | 64.9° | 180.0° |
| C64 | C66 | H90 | H91 | 120.0° | 119.9° |
| C64 | C66 | H90 | H92 | 120.0° | 120.0° |
| C64 | C66 | H91 | H92 | 120.0° | 120.0° |
| H86 | C64 | C65 | H87 | 62.0° | 180.0° |
| H86 | C64 | C65 | H88 | 58.0° | 60.0° |
| H86 | C64 | C65 | H89 | 178.0° | 60.0° |
| H86 | C64 | C66 | H90 | 63.6° | 174.3° |
| H86 | C64 | C66 | H91 | 176.4° | 54.3° |
| H86 | C64 | C66 | H92 | 56.4° | 65.7° |
| H87 | C65 | H88 | H89 | 120.0° | 120.0° |
| H90 | C66 | H91 | H92 | 120.0° | 120.1° |
| O16 | C67 | N15 | C68 | 2.7° | 4.4° |
| O16 | C67 | N15 | H93 | 177.3° | 175.6° |
| C68 | N15 | H93 | C67 | 180.0° | 180.0° |
| N15 | C68 | C69 | C73 | 120.8° | 120.0° |
| N15 | C68 | C69 | H94 | 116.9° | 120.0° |
| N15 | C68 | C73 | H94 | 118.8° | 119.9° |
| N15 | C68 | C69 | C70 | 73.9° | 65.0° |
| N15 | C68 | C69 | H95 | 165.3° | 175.0° |
| N15 | C68 | C69 | H96 | 47.0° | 55.0° |
| N15 | C68 | C73 | O17 | 142.5° | 0.0° |
| N15 | C68 | C73 | O18 | 35.5° | 180.0° |
| H93 | N15 | C68 | C69 | 16.9° | 25.0° |
| H93 | N15 | C68 | C73 | 107.9° | 95.0° |
| H93 | N15 | C68 | H94 | 133.3° | 145.1° |
| C69 | C68 | C73 | H94 | 121.9° | 120.1° |
| C68 | C69 | C70 | H95 | 120.9° | 120.0° |
| C68 | C69 | C70 | H96 | 120.9° | 120.0° |
| C68 | C69 | H95 | H96 | 117.3° | 120.1° |
| C68 | C69 | C70 | C71 | 160.5° | 180.0° |
| C68 | C69 | C70 | H97 | 78.9° | 60.0° |
| C68 | C69 | C70 | H98 | 40.0° | 60.0° |
| C69 | C68 | C73 | O17 | 98.2° | 120.0° |
| C69 | C68 | C73 | O18 | 83.8° | 60.0° |
| C69 | C68 | N15 | C67 | 163.1° | 155.0° |
| C73 | C68 | C69 | C70 | 165.3° | 175.0° |
| C73 | C68 | C69 | H95 | 44.4° | 55.0° |
| C73 | C68 | C69 | H96 | 73.8° | 65.0° |
| C68 | C73 | O17 | O18 | 178.3° | 179.9° |
| C68 | C73 | O18 | H106 | 178.2° | 180.0° |
| C73 | C68 | N15 | C67 | 72.1° | 85.0° |
| H94 | C68 | C69 | C70 | 43.0° | 55.0° |
| H94 | C68 | C69 | H95 | 77.8° | 64.9° |
| H94 | C68 | C69 | H96 | 163.9° | 175.0° |
| H94 | C68 | C73 | O17 | 23.7° | 120.0° |
| H94 | C68 | C73 | O18 | 154.4° | 60.1° |
| H94 | C68 | N15 | C67 | 46.7° | 34.9° |
| C70 | C69 | H95 | H96 | 117.3° | 120.0° |
| C69 | C70 | C71 | H97 | 120.5° | 120.0° |
| C69 | C70 | C71 | H98 | 120.5° | 119.9° |
| C69 | C70 | H97 | H98 | 118.4° | 120.0° |
| C69 | C70 | C71 | N16 | 47.0° | 180.0° |
| C69 | C70 | C71 | H99 | 167.1° | 60.0° |
| C69 | C70 | C71 | H100 | 73.1° | 60.1° |
| H95 | C69 | C70 | C71 | 39.6° | 60.0° |
| H95 | C69 | C70 | H97 | 160.2° | 179.9° |
| H95 | C69 | C70 | H98 | 80.9° | 59.9° |
| H96 | C69 | C70 | C71 | 78.6° | 60.0° |
| H96 | C69 | C70 | H97 | 42.0° | 60.0° |
| H96 | C69 | C70 | H98 | 160.9° | 180.0° |
| C71 | C70 | H97 | H98 | 118.4° | 120.0° |
| C70 | C71 | N16 | H99 | 120.1° | 120.0° |
| C70 | C71 | N16 | H100 | 120.1° | 119.9° |
| C70 | C71 | H99 | H100 | 119.7° | 120.0° |
| C70 | C71 | N16 | C72 | 94.4° | 180.0° |
| C70 | C71 | N16 | H101 | 85.6° | 0.0° |
| H97 | C70 | C71 | N16 | 73.6° | 60.0° |
| H97 | C70 | C71 | H99 | 46.5° | 180.0° |
| H97 | C70 | C71 | H100 | 166.3° | 60.0° |
| H98 | C70 | C71 | N16 | 167.5° | 60.1° |
| H98 | C70 | C71 | H99 | 72.4° | 60.0° |
| H98 | C70 | C71 | H100 | 47.4° | 180.0° |
| N16 | C71 | H99 | H100 | 119.7° | 120.1° |
| C71 | N16 | C72 | H101 | 180.0° | 180.0° |
| C71 | N16 | C72 | N17 | 179.5° | 0.1° |
| C71 | N16 | C72 | N18 | 1.1° | 180.0° |
| H99 | C71 | N16 | C72 | 25.7° | 60.0° |
| H99 | C71 | N16 | H101 | 154.3° | 120.0° |
| H100 | C71 | N16 | C72 | 145.5° | 60.1° |
| H100 | C71 | N16 | H101 | 34.5° | 119.9° |
| N16 | C72 | N17 | N18 | 179.4° | 179.9° |
| N16 | C72 | N17 | H102 | 179.5° | 0.1° |
| N16 | C72 | N17 | H103 | 0.5° | 179.9° |
| N16 | C72 | N18 | H104 | 179.4° | 0.0° |
| N16 | C72 | N18 | H105 | 0.6° | 180.0° |
| H101 | N16 | C72 | N17 | 0.5° | 180.0° |
| H101 | N16 | C72 | N18 | 178.9° | 0.0° |
| C72 | N17 | H102 | H103 | 180.0° | 180.0° |
| N17 | C72 | N18 | H104 | 0.0° | 180.0° |
| N17 | C72 | N18 | H105 | 180.0° | 0.1° |
| N18 | C72 | N17 | H102 | 0.0° | 180.0° |
| N18 | C72 | N17 | H103 | 180.0° | 0.0° |
| C72 | N18 | H104 | H105 | 180.0° | 180.0° |
| O17 | C73 | O18 | H106 | 0.0° | 0.1° |
