PRD_000808
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 | 1.47Å | 1.47Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.25Å | |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | O4 | doub | 1.21Å | 1.24Å | |
| C8 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | C9 | sing | 1.47Å | 1.49Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | C19 | sing | 1.51Å | 1.56Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | C18 | sing | 1.46Å | 1.40Å | Aromatic |
| C12 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.37Å | 1.41Å | Aromatic |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | O5 | doub | 1.21Å | 1.28Å | |
| N6 | C20 | sing | 1.47Å | 1.50Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.26Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| C28 | O7 | sing | 1.36Å | 1.34Å | |
| O7 | H33 | sing | 0.97Å | 0.95Å | |
| N7 | C29 | sing | 1.47Å | 1.50Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.51Å | 1.50Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.23Å | |
| N8 | C32 | sing | 1.47Å | 1.47Å | |
| N8 | H39 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.54Å | |
| C32 | C34 | sing | 1.53Å | 1.57Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | O9 | doub | 1.21Å | 1.26Å | |
| C34 | C35 | sing | 1.51Å | 1.54Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | O10 | doub | 1.21Å | 1.25Å | |
| C35 | N9 | sing | 1.35Å | 1.35Å | |
| N9 | H43 | sing | 0.97Å | 1.00Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| N10 | C36 | sing | 1.47Å | 1.50Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | C41 | sing | 1.51Å | 1.57Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.50Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C39 | H51 | sing | 1.09Å | 1.10Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C40 | H53 | sing | 1.09Å | 1.10Å | |
| C40 | H54 | sing | 1.09Å | 1.10Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C41 | O11 | doub | 1.21Å | 1.25Å | |
| N11 | C42 | sing | 1.46Å | 1.51Å | |
| N11 | H56 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.54Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | O12 | doub | 1.21Å | 1.24Å | |
| C44 | C45 | sing | 1.53Å | 1.49Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | H59 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C45 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | O13 | doub | 1.21Å | 1.27Å | |
| C46 | O14 | sing | 1.34Å | 1.27Å | |
| O14 | H62 | sing | 0.97Å | 0.95Å | |
| N12 | C47 | sing | 1.47Å | 1.46Å | |
| N12 | H63 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.52Å | |
| C47 | C49 | sing | 1.53Å | 1.59Å | |
| C47 | H64 | sing | 1.09Å | 1.10Å | |
| C48 | O15 | doub | 1.21Å | 1.23Å | |
| C49 | C50 | sing | 1.53Å | 1.54Å | |
| C49 | H65 | sing | 1.09Å | 1.10Å | |
| C49 | H66 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.57Å | |
| C50 | H67 | sing | 1.09Å | 1.10Å | |
| C50 | H68 | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.59Å | |
| C51 | H69 | sing | 1.09Å | 1.10Å | |
| C51 | H70 | sing | 1.09Å | 1.10Å | |
| C52 | N13 | sing | 1.47Å | 1.50Å | |
| C52 | H71 | sing | 1.09Å | 1.10Å | |
| C52 | H72 | sing | 1.09Å | 1.10Å | |
| N13 | H73 | sing | 1.01Å | 1.00Å | |
| N13 | H74 | sing | 1.01Å | 1.00Å | |
| N14 | C53 | sing | 1.46Å | 1.49Å | |
| N14 | H75 | sing | 0.97Å | 1.00Å | |
| C53 | C54 | sing | 1.53Å | 1.56Å | |
| C53 | C58 | sing | 1.51Å | 1.54Å | |
| C53 | H76 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.55Å | |
| C54 | H77 | sing | 1.09Å | 1.10Å | |
| C54 | H78 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.54Å | |
| C55 | C57 | sing | 1.53Å | 1.54Å | |
| C55 | H79 | sing | 1.09Å | 1.10Å | |
| C56 | H80 | sing | 1.09Å | 1.10Å | |
| C56 | H81 | sing | 1.09Å | 1.10Å | |
| C56 | H82 | sing | 1.09Å | 1.10Å | |
| C57 | H83 | sing | 1.09Å | 1.10Å | |
| C57 | H84 | sing | 1.09Å | 1.10Å | |
| C57 | H85 | sing | 1.09Å | 1.10Å | |
| C58 | O16 | doub | 1.21Å | 1.24Å | |
| N15 | C59 | sing | 1.47Å | 1.46Å | |
| N15 | H86 | sing | 0.97Å | 1.00Å | |
| C59 | C60 | sing | 1.53Å | 1.54Å | |
| C59 | C64 | sing | 1.51Å | 1.59Å | |
| C59 | H87 | sing | 1.09Å | 1.10Å | |
| C60 | C61 | sing | 1.53Å | 1.55Å | |
| C60 | H88 | sing | 1.09Å | 1.10Å | |
| C60 | H89 | sing | 1.09Å | 1.10Å | |
| C61 | C62 | sing | 1.53Å | 1.55Å | |
| C61 | C63 | sing | 1.53Å | 1.49Å | |
| C61 | H90 | sing | 1.09Å | 1.10Å | |
| C62 | H91 | sing | 1.09Å | 1.10Å | |
| C62 | H92 | sing | 1.09Å | 1.10Å | |
| C62 | H93 | sing | 1.09Å | 1.10Å | |
| C63 | H94 | sing | 1.09Å | 1.10Å | |
| C63 | H95 | sing | 1.09Å | 1.10Å | |
| C63 | H96 | sing | 1.09Å | 1.10Å | |
| C64 | O17 | doub | 1.21Å | 1.26Å | |
| N16 | C65 | sing | 1.46Å | 1.49Å | |
| N16 | H97 | sing | 0.97Å | 1.00Å | |
| C65 | C66 | sing | 1.53Å | 1.52Å | |
| C65 | C70 | sing | 1.51Å | 1.53Å | |
| C65 | H98 | sing | 1.09Å | 1.10Å | |
| C66 | C67 | sing | 1.53Å | 1.52Å | |
| C66 | H99 | sing | 1.09Å | 1.10Å | |
| C66 | H100 | sing | 1.09Å | 1.10Å | |
| C67 | C68 | sing | 1.53Å | 1.53Å | |
| C67 | H101 | sing | 1.09Å | 1.10Å | |
| C67 | H102 | sing | 1.09Å | 1.10Å | |
| C68 | N17 | sing | 1.46Å | 1.48Å | |
| C68 | H103 | sing | 1.09Å | 1.10Å | |
| C68 | H104 | sing | 1.09Å | 1.10Å | |
| N17 | C69 | sing | 1.37Å | 1.36Å | |
| N17 | H105 | sing | 0.97Å | 1.00Å | |
| C69 | N18 | sing | 1.33Å | 1.35Å | |
| C69 | N19 | doub | 1.33Å | 1.34Å | |
| N18 | H106 | sing | 0.97Å | 1.00Å | |
| N18 | H107 | sing | 0.97Å | 1.00Å | |
| N19 | H108 | sing | 0.97Å | 1.00Å | |
| N19 | H109 | sing | 0.97Å | 1.00Å | |
| C70 | O18 | doub | 1.21Å | 1.21Å | |
| C70 | O19 | sing | 1.34Å | 1.23Å | |
| O19 | H110 | sing | 0.97Å | 0.95Å | |
| C4 | N2 | sing | 1.35Å | 52.58Å | |
| C6 | N4 | sing | 1.35Å | 1.43Å | |
| C19 | N6 | sing | 1.35Å | 1.30Å | |
| C21 | N7 | sing | 1.35Å | 1.26Å | |
| C31 | N8 | sing | 1.35Å | 1.27Å | |
| C33 | N10 | sing | 1.35Å | 1.28Å | |
| C41 | N11 | sing | 1.35Å | 1.27Å | |
| C43 | N12 | sing | 1.35Å | 1.26Å | |
| C48 | N14 | sing | 1.35Å | 1.29Å | |
| C58 | N15 | sing | 1.35Å | 1.27Å | |
| C64 | N16 | sing | 1.35Å | 1.30Å |
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° | 109.4° |
| H1 | N1 | H2 | 90.0° | 111.0° |
| 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° | 109.5° |
| 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° | 109.4° |
| C3 | C2 | H4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C2 | C3 | H6 | 90.0° | 109.5° |
| C2 | C3 | H7 | 90.0° | 109.4° |
| O1 | C2 | H4 | 90.0° | 109.5° |
| 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 | 170.8° | 120.0° |
| N2 | C5 | C6 | 105.9° | 109.4° |
| N2 | C5 | C7 | 108.1° | 109.5° |
| N2 | C5 | H10 | 111.1° | 109.5° |
| C5 | N2 | C4 | 18.3° | 120.0° |
| H9 | N2 | C4 | 170.9° | 120.0° |
| C6 | C5 | C7 | 111.4° | 109.5° |
| C6 | C5 | H10 | 110.1° | 109.5° |
| C5 | C6 | O3 | 118.4° | 120.0° |
| C5 | C6 | N4 | 95.9° | 120.0° |
| C7 | C5 | H10 | 110.0° | 109.5° |
| C5 | C7 | C8 | 114.6° | 109.5° |
| C5 | C7 | H11 | 108.2° | 109.5° |
| C5 | C7 | H12 | 108.2° | 109.5° |
| O3 | C6 | N4 | 109.7° | 120.0° |
| C8 | C7 | H11 | 108.2° | 109.5° |
| C8 | C7 | H12 | 108.2° | 109.5° |
| C7 | C8 | O4 | 119.5° | 120.0° |
| C7 | C8 | N3 | 116.9° | 120.0° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| O4 | C8 | N3 | 123.5° | 120.0° |
| C8 | N3 | H13 | 120.0° | 120.0° |
| C8 | N3 | H14 | 120.0° | 120.0° |
| H13 | N3 | H14 | 120.0° | 120.0° |
| C9 | N4 | H15 | 114.3° | 120.0° |
| N4 | C9 | C10 | 113.8° | 109.4° |
| N4 | C9 | C19 | 110.7° | 109.5° |
| N4 | C9 | H16 | 107.5° | 109.5° |
| C9 | N4 | C6 | 131.3° | 120.0° |
| H15 | N4 | C6 | 114.3° | 120.0° |
| C10 | C9 | C19 | 111.1° | 109.5° |
| C10 | C9 | H16 | 106.6° | 109.4° |
| C9 | C10 | C11 | 114.3° | 109.5° |
| C9 | C10 | H17 | 108.2° | 109.4° |
| C9 | C10 | H18 | 108.2° | 109.4° |
| C19 | C9 | H16 | 106.6° | 109.5° |
| C9 | C19 | O5 | 113.5° | 120.0° |
| C9 | C19 | N6 | 121.4° | 120.0° |
| C11 | C10 | H17 | 108.3° | 109.5° |
| C11 | C10 | H18 | 108.2° | 109.5° |
| C10 | C11 | C12 | 123.6° | 126.5° |
| C10 | C11 | C18 | 129.7° | 126.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C12 | C11 | C18 | 106.7° | 107.0° |
| C11 | C12 | N5 | 110.4° | 109.9° |
| C11 | C12 | H19 | 124.8° | 125.1° |
| C11 | C18 | C13 | 106.4° | 106.0° |
| C11 | C18 | C17 | 134.8° | 134.1° |
| N5 | C12 | H19 | 124.8° | 125.0° |
| C12 | N5 | C13 | 109.5° | 109.9° |
| C12 | N5 | H20 | 125.2° | 125.0° |
| C13 | N5 | H20 | 125.3° | 125.1° |
| N5 | C13 | C14 | 132.2° | 133.5° |
| N5 | C13 | C18 | 107.0° | 107.2° |
| C14 | C13 | C18 | 120.8° | 119.4° |
| C13 | C14 | C15 | 120.1° | 119.7° |
| C13 | C14 | H21 | 120.0° | 120.1° |
| C13 | C18 | C17 | 118.8° | 119.9° |
| C15 | C14 | H21 | 119.9° | 120.2° |
| C14 | C15 | C16 | 119.7° | 120.7° |
| C14 | C15 | H22 | 120.1° | 119.6° |
| C16 | C15 | H22 | 120.2° | 119.7° |
| C15 | C16 | C17 | 120.2° | 120.5° |
| C15 | C16 | H23 | 119.9° | 119.8° |
| C17 | C16 | H23 | 119.8° | 119.7° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C16 | C17 | H24 | 119.8° | 120.1° |
| C18 | C17 | H24 | 119.8° | 120.1° |
| O5 | C19 | N6 | 120.8° | 120.0° |
| C20 | N6 | H25 | 124.1° | 120.0° |
| N6 | C20 | C21 | 110.4° | 109.5° |
| N6 | C20 | C22 | 113.1° | 109.4° |
| N6 | C20 | H26 | 107.5° | 109.5° |
| C20 | N6 | C19 | 111.8° | 120.0° |
| H25 | N6 | C19 | 124.1° | 120.0° |
| C21 | C20 | C22 | 111.5° | 109.5° |
| C21 | C20 | H26 | 107.1° | 109.4° |
| C20 | C21 | O6 | 117.4° | 120.0° |
| C20 | C21 | N7 | 112.0° | 120.0° |
| C22 | C20 | H26 | 106.8° | 109.6° |
| C20 | C22 | C23 | 111.2° | 109.5° |
| C20 | C22 | H27 | 109.0° | 109.5° |
| C20 | C22 | H28 | 109.0° | 109.5° |
| O6 | C21 | N7 | 111.8° | 120.0° |
| C23 | C22 | H27 | 109.0° | 109.4° |
| C23 | C22 | H28 | 109.0° | 109.5° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | C25 | 120.4° | 119.9° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| C24 | C23 | C25 | 120.0° | 120.1° |
| C23 | C24 | C26 | 121.0° | 120.0° |
| C23 | C24 | H29 | 119.5° | 120.0° |
| C23 | C25 | C27 | 118.4° | 120.1° |
| C23 | C25 | H30 | 120.8° | 120.0° |
| C26 | C24 | H29 | 119.5° | 120.0° |
| C24 | C26 | C28 | 118.5° | 120.0° |
| C24 | C26 | H31 | 120.8° | 120.0° |
| C27 | C25 | H30 | 120.8° | 120.0° |
| C25 | C27 | C28 | 120.7° | 119.9° |
| C25 | C27 | H32 | 119.7° | 120.1° |
| C28 | C26 | H31 | 120.7° | 120.0° |
| C26 | C28 | C27 | 121.3° | 119.9° |
| C26 | C28 | O7 | 118.8° | 120.0° |
| C28 | C27 | H32 | 119.6° | 120.0° |
| C27 | C28 | O7 | 119.9° | 120.0° |
| C28 | O7 | H33 | 109.5° | 114.0° |
| C29 | N7 | H34 | 116.6° | 120.0° |
| N7 | C29 | C30 | 112.6° | 109.4° |
| N7 | C29 | C31 | 109.7° | 109.5° |
| N7 | C29 | H35 | 109.7° | 109.4° |
| C29 | N7 | C21 | 126.7° | 120.0° |
| H34 | N7 | C21 | 116.7° | 120.0° |
| C30 | C29 | C31 | 105.8° | 109.5° |
| C30 | C29 | H35 | 109.2° | 109.5° |
| C29 | C30 | H36 | 109.5° | 109.5° |
| C29 | C30 | H37 | 109.5° | 109.4° |
| C29 | C30 | H38 | 109.5° | 109.5° |
| C31 | C29 | H35 | 109.7° | 109.5° |
| C29 | C31 | O8 | 111.2° | 120.0° |
| C29 | C31 | N8 | 136.1° | 120.0° |
| H36 | C30 | H37 | 109.5° | 109.5° |
| H36 | C30 | H38 | 109.5° | 109.5° |
| H37 | C30 | H38 | 109.4° | 109.5° |
| O8 | C31 | N8 | 112.6° | 120.0° |
| C32 | N8 | H39 | 112.2° | 120.0° |
| N8 | C32 | C33 | 110.6° | 109.4° |
| N8 | C32 | C34 | 116.6° | 109.5° |
| N8 | C32 | H40 | 107.2° | 109.5° |
| C32 | N8 | C31 | 135.5° | 120.0° |
| H39 | N8 | C31 | 112.2° | 120.0° |
| C33 | C32 | C34 | 109.4° | 109.4° |
| C33 | C32 | H40 | 106.3° | 109.5° |
| C32 | C33 | O9 | 112.9° | 120.0° |
| C32 | C33 | N10 | 115.7° | 120.0° |
| C34 | C32 | H40 | 106.0° | 109.5° |
| C32 | C34 | C35 | 105.7° | 109.5° |
| C32 | C34 | H41 | 110.4° | 109.5° |
| C32 | C34 | H42 | 110.4° | 109.5° |
| O9 | C33 | N10 | 131.4° | 120.0° |
| C35 | C34 | H41 | 110.4° | 109.5° |
| C35 | C34 | H42 | 110.4° | 109.5° |
| C34 | C35 | O10 | 122.3° | 120.0° |
| C34 | C35 | N9 | 112.5° | 120.0° |
| H41 | C34 | H42 | 109.5° | 109.5° |
| O10 | C35 | N9 | 125.1° | 120.0° |
| C35 | N9 | H43 | 120.0° | 120.0° |
| C35 | N9 | H44 | 120.0° | 120.0° |
| H43 | N9 | H44 | 120.0° | 120.0° |
| C36 | N10 | H45 | 119.4° | 120.0° |
| N10 | C36 | C37 | 112.1° | 109.4° |
| N10 | C36 | C41 | 110.6° | 109.5° |
| N10 | C36 | H46 | 109.8° | 109.4° |
| C36 | N10 | C33 | 121.2° | 120.0° |
| H45 | N10 | C33 | 119.4° | 120.0° |
| C37 | C36 | C41 | 105.7° | 109.5° |
| C37 | C36 | H46 | 109.7° | 109.5° |
| C36 | C37 | C38 | 113.4° | 109.5° |
| C36 | C37 | H47 | 108.5° | 109.5° |
| C36 | C37 | H48 | 108.5° | 109.5° |
| C41 | C36 | H46 | 108.9° | 109.5° |
| C36 | C41 | O11 | 115.1° | 120.0° |
| C36 | C41 | N11 | 121.8° | 120.0° |
| C38 | C37 | H47 | 108.5° | 109.4° |
| C38 | C37 | H48 | 108.5° | 109.5° |
| C37 | C38 | C39 | 118.8° | 109.5° |
| C37 | C38 | C40 | 111.4° | 109.5° |
| C37 | C38 | H49 | 105.4° | 109.5° |
| H47 | C37 | H48 | 109.4° | 109.5° |
| C39 | C38 | C40 | 108.7° | 109.4° |
| C39 | C38 | H49 | 105.9° | 109.5° |
| C38 | C39 | H50 | 109.5° | 109.5° |
| C38 | C39 | H51 | 109.5° | 109.5° |
| C38 | C39 | H52 | 109.4° | 109.4° |
| C40 | C38 | H49 | 105.6° | 109.5° |
| C38 | C40 | H53 | 109.5° | 109.5° |
| C38 | C40 | H54 | 109.5° | 109.5° |
| C38 | C40 | H55 | 109.5° | 109.5° |
| H50 | C39 | H51 | 109.5° | 109.5° |
| H50 | C39 | H52 | 109.4° | 109.5° |
| H51 | C39 | H52 | 109.5° | 109.5° |
| H53 | C40 | H54 | 109.4° | 109.5° |
| H53 | C40 | H55 | 109.5° | 109.5° |
| H54 | C40 | H55 | 109.5° | 109.5° |
| O11 | C41 | N11 | 123.1° | 120.0° |
| C42 | N11 | H56 | 118.2° | 120.0° |
| N11 | C42 | C43 | 111.7° | 109.4° |
| N11 | C42 | C44 | 113.2° | 109.5° |
| N11 | C42 | H57 | 109.1° | 109.5° |
| C42 | N11 | C41 | 123.6° | 120.0° |
| H56 | N11 | C41 | 118.2° | 120.0° |
| C43 | C42 | C44 | 105.1° | 109.5° |
| C43 | C42 | H57 | 108.7° | 109.5° |
| C42 | C43 | O12 | 111.7° | 120.0° |
| C42 | C43 | N12 | 122.8° | 120.0° |
| C44 | C42 | H57 | 108.9° | 109.5° |
| C42 | C44 | C45 | 105.1° | 109.5° |
| C42 | C44 | H58 | 110.5° | 109.5° |
| C42 | C44 | H59 | 110.5° | 109.5° |
| O12 | C43 | N12 | 120.8° | 120.0° |
| C45 | C44 | H58 | 110.6° | 109.4° |
| C45 | C44 | H59 | 110.6° | 109.4° |
| C44 | C45 | C46 | 110.9° | 109.5° |
| C44 | C45 | H60 | 109.1° | 109.5° |
| C44 | C45 | H61 | 109.1° | 109.5° |
| H58 | C44 | H59 | 109.5° | 109.4° |
| C46 | C45 | H60 | 109.1° | 109.5° |
| C46 | C45 | H61 | 109.1° | 109.5° |
| C45 | C46 | O13 | 114.1° | 120.0° |
| C45 | C46 | O14 | 118.2° | 120.0° |
| H60 | C45 | H61 | 109.5° | 109.4° |
| O13 | C46 | O14 | 127.4° | 120.1° |
| C46 | O14 | H62 | 109.5° | 117.0° |
| C47 | N12 | H63 | 117.5° | 120.0° |
| N12 | C47 | C48 | 104.6° | 109.4° |
| N12 | C47 | C49 | 115.1° | 109.5° |
| N12 | C47 | H64 | 108.4° | 109.5° |
| C47 | N12 | C43 | 125.0° | 120.0° |
| H63 | N12 | C43 | 117.5° | 120.0° |
| C48 | C47 | C49 | 113.9° | 109.5° |
| C48 | C47 | H64 | 107.7° | 109.5° |
| C47 | C48 | O15 | 110.5° | 120.0° |
| C47 | C48 | N14 | 121.8° | 120.0° |
| C49 | C47 | H64 | 106.9° | 109.5° |
| C47 | C49 | C50 | 112.0° | 109.5° |
| C47 | C49 | H65 | 108.8° | 109.4° |
| C47 | C49 | H66 | 108.8° | 109.5° |
| O15 | C48 | N14 | 112.7° | 120.0° |
| C50 | C49 | H65 | 108.9° | 109.5° |
| C50 | C49 | H66 | 108.8° | 109.5° |
| C49 | C50 | C51 | 116.6° | 109.5° |
| C49 | C50 | H67 | 107.7° | 109.5° |
| C49 | C50 | H68 | 107.7° | 109.5° |
| H65 | C49 | H66 | 109.5° | 109.5° |
| C51 | C50 | H67 | 107.7° | 109.5° |
| C51 | C50 | H68 | 107.7° | 109.5° |
| C50 | C51 | C52 | 116.6° | 109.5° |
| C50 | C51 | H69 | 107.7° | 109.5° |
| C50 | C51 | H70 | 107.7° | 109.5° |
| H67 | C50 | H68 | 109.4° | 109.4° |
| C52 | C51 | H69 | 107.6° | 109.5° |
| C52 | C51 | H70 | 107.7° | 109.5° |
| C51 | C52 | N13 | 112.9° | 109.5° |
| C51 | C52 | H71 | 108.6° | 109.5° |
| C51 | C52 | H72 | 108.6° | 109.5° |
| H69 | C51 | H70 | 109.5° | 109.4° |
| N13 | C52 | H71 | 108.6° | 109.4° |
| N13 | C52 | H72 | 108.6° | 109.4° |
| C52 | N13 | H73 | 109.5° | 111.0° |
| C52 | N13 | H74 | 109.4° | 111.0° |
| H71 | C52 | H72 | 109.5° | 109.5° |
| H73 | N13 | H74 | 109.4° | 111.0° |
| C53 | N14 | H75 | 117.7° | 120.0° |
| N14 | C53 | C54 | 116.6° | 109.4° |
| N14 | C53 | C58 | 108.7° | 109.5° |
| N14 | C53 | H76 | 108.3° | 109.5° |
| C53 | N14 | C48 | 124.6° | 120.0° |
| H75 | N14 | C48 | 117.7° | 120.0° |
| C54 | C53 | C58 | 107.7° | 109.4° |
| C54 | C53 | H76 | 107.5° | 109.5° |
| C53 | C54 | C55 | 112.5° | 109.5° |
| C53 | C54 | H77 | 108.7° | 109.5° |
| C53 | C54 | H78 | 108.7° | 109.5° |
| C58 | C53 | H76 | 107.7° | 109.5° |
| C53 | C58 | O16 | 116.6° | 120.0° |
| C53 | C58 | N15 | 118.9° | 120.0° |
| C55 | C54 | H77 | 108.7° | 109.4° |
| C55 | C54 | H78 | 108.7° | 109.4° |
| C54 | C55 | C56 | 113.3° | 109.5° |
| C54 | C55 | C57 | 112.4° | 109.5° |
| C54 | C55 | H79 | 106.5° | 109.5° |
| H77 | C54 | H78 | 109.5° | 109.4° |
| C56 | C55 | C57 | 111.1° | 109.4° |
| C56 | C55 | H79 | 106.5° | 109.5° |
| C55 | C56 | H80 | 109.5° | 109.5° |
| C55 | C56 | H81 | 109.4° | 109.5° |
| C55 | C56 | H82 | 109.5° | 109.4° |
| C57 | C55 | H79 | 106.5° | 109.5° |
| C55 | C57 | H83 | 109.5° | 109.4° |
| C55 | C57 | H84 | 109.5° | 109.5° |
| C55 | C57 | H85 | 109.5° | 109.5° |
| H80 | C56 | H81 | 109.5° | 109.5° |
| H80 | C56 | H82 | 109.5° | 109.5° |
| H81 | C56 | H82 | 109.5° | 109.5° |
| H83 | C57 | H84 | 109.5° | 109.5° |
| H83 | C57 | H85 | 109.5° | 109.5° |
| H84 | C57 | H85 | 109.5° | 109.5° |
| O16 | C58 | N15 | 124.2° | 120.0° |
| C59 | N15 | H86 | 122.2° | 120.0° |
| N15 | C59 | C60 | 108.8° | 109.5° |
| N15 | C59 | C64 | 107.9° | 109.4° |
| N15 | C59 | H87 | 110.5° | 109.5° |
| C59 | N15 | C58 | 115.6° | 120.0° |
| H86 | N15 | C58 | 122.2° | 120.0° |
| C60 | C59 | C64 | 111.5° | 109.5° |
| C60 | C59 | H87 | 109.5° | 109.5° |
| C59 | C60 | C61 | 114.6° | 109.4° |
| C59 | C60 | H88 | 108.2° | 109.5° |
| C59 | C60 | H89 | 108.2° | 109.5° |
| C64 | C59 | H87 | 108.7° | 109.5° |
| C59 | C64 | O17 | 115.8° | 120.0° |
| C59 | C64 | N16 | 118.5° | 120.0° |
| C61 | C60 | H88 | 108.2° | 109.5° |
| C61 | C60 | H89 | 108.2° | 109.5° |
| C60 | C61 | C62 | 114.0° | 109.4° |
| C60 | C61 | C63 | 106.6° | 109.5° |
| C60 | C61 | H90 | 108.2° | 109.4° |
| H88 | C60 | H89 | 109.5° | 109.4° |
| C62 | C61 | C63 | 111.0° | 109.5° |
| C62 | C61 | H90 | 108.1° | 109.4° |
| C61 | C62 | H91 | 109.5° | 109.5° |
| C61 | C62 | H92 | 109.5° | 109.5° |
| C61 | C62 | H93 | 109.5° | 109.5° |
| C63 | C61 | H90 | 108.8° | 109.5° |
| C61 | C63 | H94 | 109.5° | 109.4° |
| C61 | C63 | H95 | 109.4° | 109.5° |
| C61 | C63 | H96 | 109.5° | 109.5° |
| H91 | C62 | H92 | 109.4° | 109.4° |
| H91 | C62 | H93 | 109.5° | 109.5° |
| H92 | C62 | H93 | 109.4° | 109.5° |
| H94 | C63 | H95 | 109.5° | 109.5° |
| H94 | C63 | H96 | 109.4° | 109.5° |
| H95 | C63 | H96 | 109.5° | 109.4° |
| O17 | C64 | N16 | 125.1° | 120.0° |
| C65 | N16 | H97 | 114.0° | 120.0° |
| N16 | C65 | C66 | 112.7° | 109.5° |
| N16 | C65 | C70 | 110.2° | 109.5° |
| N16 | C65 | H98 | 109.2° | 109.5° |
| C65 | N16 | C64 | 131.9° | 120.0° |
| H97 | N16 | C64 | 114.1° | 120.0° |
| C66 | C65 | C70 | 107.0° | 109.4° |
| C66 | C65 | H98 | 108.8° | 109.4° |
| C65 | C66 | C67 | 112.0° | 109.5° |
| C65 | C66 | H99 | 108.8° | 109.4° |
| C65 | C66 | H100 | 108.8° | 109.5° |
| C70 | C65 | H98 | 108.8° | 109.5° |
| C65 | C70 | O18 | 120.2° | 120.0° |
| C65 | C70 | O19 | 126.4° | 120.0° |
| C67 | C66 | H99 | 108.8° | 109.5° |
| C67 | C66 | H100 | 108.8° | 109.5° |
| C66 | C67 | C68 | 107.6° | 109.5° |
| C66 | C67 | H101 | 109.9° | 109.5° |
| C66 | C67 | H102 | 109.9° | 109.5° |
| H99 | C66 | H100 | 109.5° | 109.5° |
| C68 | C67 | H101 | 110.0° | 109.5° |
| C68 | C67 | H102 | 109.9° | 109.4° |
| C67 | C68 | N17 | 113.4° | 109.5° |
| C67 | C68 | H103 | 108.5° | 109.5° |
| C67 | C68 | H104 | 108.5° | 109.5° |
| H101 | C67 | H102 | 109.5° | 109.4° |
| N17 | C68 | H103 | 108.5° | 109.5° |
| N17 | C68 | H104 | 108.5° | 109.5° |
| C68 | N17 | C69 | 126.3° | 120.0° |
| C68 | N17 | H105 | 116.8° | 120.0° |
| H103 | C68 | H104 | 109.5° | 109.4° |
| C69 | N17 | H105 | 116.8° | 120.0° |
| N17 | C69 | N18 | 123.0° | 120.0° |
| N17 | C69 | N19 | 117.9° | 120.0° |
| N18 | C69 | N19 | 119.1° | 120.0° |
| C69 | N18 | H106 | 120.0° | 120.0° |
| C69 | N18 | H107 | 120.0° | 120.0° |
| C69 | N19 | H108 | 120.0° | 120.1° |
| C69 | N19 | H109 | 120.0° | 120.0° |
| H106 | N18 | H107 | 120.0° | 120.0° |
| H108 | N19 | H109 | 120.0° | 119.9° |
| O18 | C70 | O19 | 113.4° | 120.0° |
| C70 | O19 | H110 | 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° | 123.9° |
| N1 | C1 | C2 | C4 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C4 | H3 | 90.0° | 119.9° |
| N1 | C1 | C2 | C3 | 90.0° | 55.0° |
| N1 | C1 | C2 | O1 | 90.0° | 65.0° |
| N1 | C1 | C2 | H4 | 90.0° | 175.0° |
| N1 | C1 | C4 | O2 | 90.0° | 20.1° |
| N1 | C1 | C4 | N2 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 60.0° |
| H1 | N1 | C1 | C4 | 90.0° | 60.1° |
| H1 | N1 | C1 | H3 | 90.0° | 180.0° |
| H2 | N1 | C1 | C2 | 90.0° | 63.9° |
| H2 | N1 | C1 | C4 | 90.0° | 176.0° |
| H2 | N1 | C1 | H3 | 90.0° | 56.1° |
| 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° | 120.1° |
| 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° | 99.9° |
| 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° | 65.0° |
| C1 | C4 | O2 | N2 | 90.0° | 179.9° |
| C1 | C4 | N2 | C5 | 90.0° | 175.0° |
| C1 | C4 | N2 | H9 | 90.0° | 5.0° |
| 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° | 40.1° |
| 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° | 4.9° |
| O2 | C4 | N2 | H9 | 90.0° | 175.1° |
| C5 | N2 | H9 | C4 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 117.3° | 120.0° |
| N2 | C5 | C6 | H10 | 120.2° | 120.0° |
| N2 | C5 | C7 | H10 | 121.5° | 120.0° |
| N2 | C5 | C6 | O3 | 179.7° | 0.1° |
| N2 | C5 | C7 | C8 | 58.6° | 65.4° |
| N2 | C5 | C7 | H11 | 179.3° | 174.6° |
| N2 | C5 | C7 | H12 | 62.2° | 54.6° |
| N2 | C5 | C6 | N4 | 64.1° | 180.0° |
| H9 | N2 | C5 | C6 | 162.1° | 90.9° |
| H9 | N2 | C5 | C7 | 78.3° | 29.0° |
| H9 | N2 | C5 | H10 | 42.5° | 149.0° |
| C6 | C5 | C7 | H10 | 122.5° | 120.0° |
| C5 | C6 | O3 | N4 | 108.6° | 179.9° |
| C6 | C5 | C7 | C8 | 174.5° | 174.6° |
| C6 | C5 | C7 | H11 | 64.7° | 54.6° |
| C6 | C5 | C7 | H12 | 53.8° | 65.4° |
| C5 | C6 | N4 | C9 | 131.7° | 180.0° |
| C5 | C6 | N4 | H15 | 48.3° | 0.1° |
| C6 | C5 | N2 | C4 | 17.9° | 89.1° |
| C7 | C5 | C6 | O3 | 62.3° | 120.0° |
| C5 | C7 | C8 | H11 | 120.8° | 120.0° |
| C5 | C7 | C8 | H12 | 120.8° | 120.0° |
| C5 | C7 | H11 | H12 | 117.7° | 120.0° |
| C5 | C7 | C8 | O4 | 122.7° | 4.6° |
| C5 | C7 | C8 | N3 | 60.9° | 175.4° |
| C7 | C5 | N2 | C4 | 101.7° | 150.9° |
| C7 | C5 | C6 | N4 | 178.6° | 60.1° |
| H10 | C5 | C6 | O3 | 60.1° | 119.9° |
| H10 | C5 | C7 | C8 | 63.0° | 54.6° |
| H10 | C5 | C7 | H11 | 57.8° | 65.4° |
| H10 | C5 | C7 | H12 | 176.3° | 174.6° |
| H10 | C5 | N2 | C4 | 137.5° | 30.9° |
| H10 | C5 | C6 | N4 | 56.1° | 60.0° |
| O3 | C6 | N4 | C9 | 8.7° | 0.1° |
| O3 | C6 | N4 | H15 | 171.3° | 180.0° |
| C8 | C7 | H11 | H12 | 117.6° | 120.0° |
| C7 | C8 | O4 | N3 | 176.1° | 180.0° |
| C7 | C8 | N3 | H13 | 176.2° | 0.1° |
| C7 | C8 | N3 | H14 | 3.8° | 179.9° |
| H11 | C7 | C8 | O4 | 2.0° | 124.6° |
| H11 | C7 | C8 | N3 | 178.3° | 55.4° |
| H12 | C7 | C8 | O4 | 116.5° | 115.4° |
| H12 | C7 | C8 | N3 | 59.9° | 64.6° |
| O4 | C8 | N3 | H13 | 0.0° | 179.9° |
| O4 | C8 | N3 | H14 | 180.0° | 0.1° |
| C8 | N3 | H13 | H14 | 180.0° | 179.8° |
| C9 | N4 | H15 | C6 | 180.0° | 179.9° |
| N4 | C9 | C10 | C19 | 125.8° | 120.0° |
| N4 | C9 | C10 | H16 | 118.4° | 120.0° |
| N4 | C9 | C19 | H16 | 116.7° | 120.0° |
| N4 | C9 | C10 | C11 | 80.1° | 65.0° |
| N4 | C9 | C10 | H17 | 40.6° | 175.0° |
| N4 | C9 | C10 | H18 | 159.2° | 55.0° |
| N4 | C9 | C19 | O5 | 170.0° | 0.0° |
| N4 | C9 | C19 | N6 | 33.5° | 180.0° |
| H15 | N4 | C9 | C10 | 5.9° | 95.0° |
| H15 | N4 | C9 | C19 | 132.0° | 25.0° |
| H15 | N4 | C9 | H16 | 111.9° | 145.0° |
| C10 | C9 | C19 | H16 | 115.7° | 120.0° |
| C9 | C10 | C11 | H17 | 120.7° | 120.0° |
| C9 | C10 | C11 | H18 | 120.7° | 120.0° |
| C9 | C10 | H17 | H18 | 117.8° | 120.0° |
| C9 | C10 | C11 | C12 | 94.3° | 94.9° |
| C9 | C10 | C11 | C18 | 87.9° | 84.7° |
| C10 | C9 | C19 | O5 | 62.5° | 120.0° |
| C10 | C9 | N4 | C6 | 174.1° | 85.0° |
| C10 | C9 | C19 | N6 | 94.0° | 60.0° |
| C19 | C9 | C10 | C11 | 45.7° | 175.0° |
| C19 | C9 | C10 | H17 | 166.5° | 55.0° |
| C19 | C9 | C10 | H18 | 75.0° | 65.0° |
| C9 | C19 | O5 | N6 | 156.7° | 180.0° |
| C9 | C19 | N6 | C20 | 156.7° | 180.0° |
| C9 | C19 | N6 | H25 | 23.4° | 0.1° |
| C19 | C9 | N4 | C6 | 48.0° | 155.0° |
| H16 | C9 | C10 | C11 | 161.5° | 55.0° |
| H16 | C9 | C10 | H17 | 77.7° | 65.0° |
| H16 | C9 | C10 | H18 | 40.8° | 175.0° |
| H16 | C9 | C19 | O5 | 53.2° | 120.0° |
| H16 | C9 | N4 | C6 | 68.1° | 34.9° |
| H16 | C9 | C19 | N6 | 150.2° | 60.0° |
| C11 | C10 | H17 | H18 | 117.8° | 120.0° |
| C10 | C11 | C12 | C18 | 178.2° | 179.7° |
| C10 | C11 | C12 | N5 | 179.6° | 180.0° |
| C10 | C11 | C12 | H19 | 0.3° | 0.1° |
| C10 | C11 | C18 | C13 | 179.9° | 179.9° |
| C10 | C11 | C18 | C17 | 1.7° | 0.8° |
| H17 | C10 | C11 | C12 | 26.5° | 145.1° |
| H17 | C10 | C11 | C18 | 151.3° | 35.3° |
| H18 | C10 | C11 | C12 | 145.0° | 25.0° |
| H18 | C10 | C11 | C18 | 32.8° | 155.3° |
| C11 | C12 | N5 | H19 | 180.0° | 179.9° |
| C11 | C12 | N5 | C13 | 0.2° | 0.0° |
| C11 | C12 | N5 | H20 | 179.8° | 180.0° |
| C12 | C11 | C18 | C13 | 2.0° | 0.5° |
| C12 | C11 | C18 | C17 | 179.8° | 179.5° |
| C18 | C11 | C12 | N5 | 1.4° | 0.3° |
| C18 | C11 | C12 | H19 | 178.6° | 179.8° |
| C11 | C18 | C13 | N5 | 1.9° | 0.4° |
| C11 | C18 | C13 | C14 | 178.1° | 179.9° |
| C11 | C18 | C13 | C17 | 178.6° | 179.2° |
| C11 | C18 | C17 | C16 | 178.2° | 179.6° |
| C11 | C18 | C17 | H24 | 1.8° | 0.7° |
| C12 | N5 | C13 | H20 | 180.0° | 180.0° |
| C12 | N5 | C13 | C14 | 179.0° | 179.9° |
| C12 | N5 | C13 | C18 | 1.0° | 0.3° |
| H19 | C12 | N5 | C13 | 179.8° | 180.0° |
| H19 | C12 | N5 | H20 | 0.2° | 0.0° |
| N5 | C13 | C14 | C18 | 180.0° | 179.6° |
| N5 | C13 | C14 | C15 | 179.1° | 179.9° |
| N5 | C13 | C14 | H21 | 0.9° | 0.1° |
| N5 | C13 | C18 | C17 | 179.6° | 179.7° |
| H20 | N5 | C13 | C14 | 1.0° | 0.1° |
| H20 | N5 | C13 | C18 | 179.0° | 179.7° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H22 | 179.2° | 180.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.6° |
| C18 | C13 | C14 | C15 | 0.9° | 0.3° |
| C18 | C13 | C14 | H21 | 179.1° | 179.7° |
| C13 | C18 | C17 | C16 | 0.1° | 0.6° |
| C13 | C18 | C17 | H24 | 179.9° | 179.7° |
| C14 | C15 | C16 | H22 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H23 | 179.7° | 180.0° |
| H21 | C14 | C15 | C16 | 179.2° | 180.0° |
| H21 | C14 | C15 | H22 | 0.8° | 0.0° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H24 | 179.8° | 180.0° |
| H22 | C15 | C16 | C17 | 179.7° | 180.0° |
| H22 | C15 | C16 | H23 | 0.3° | 0.0° |
| C16 | C17 | C18 | H24 | 180.0° | 179.7° |
| H23 | C16 | C17 | C18 | 179.9° | 179.7° |
| H23 | C16 | C17 | H24 | 0.2° | 0.0° |
| O5 | C19 | N6 | C20 | 1.8° | 0.0° |
| O5 | C19 | N6 | H25 | 178.2° | 180.0° |
| C20 | N6 | H25 | C19 | 180.0° | 180.0° |
| N6 | C20 | C21 | C22 | 126.6° | 119.9° |
| N6 | C20 | C21 | H26 | 116.8° | 120.0° |
| N6 | C20 | C22 | H26 | 118.2° | 120.1° |
| N6 | C20 | C21 | O6 | 142.0° | 0.0° |
| N6 | C20 | C22 | C23 | 43.3° | 65.1° |
| N6 | C20 | C22 | H27 | 77.0° | 175.0° |
| N6 | C20 | C22 | H28 | 163.6° | 55.0° |
| N6 | C20 | C21 | N7 | 10.7° | 180.0° |
| H25 | N6 | C20 | C21 | 84.3° | 25.0° |
| H25 | N6 | C20 | C22 | 41.4° | 95.0° |
| H25 | N6 | C20 | H26 | 159.2° | 144.9° |
| C21 | C20 | C22 | H26 | 116.7° | 120.0° |
| C20 | C21 | O6 | N7 | 131.5° | 180.0° |
| C21 | C20 | C22 | C23 | 81.8° | 175.0° |
| C21 | C20 | C22 | H27 | 158.0° | 55.1° |
| C21 | C20 | C22 | H28 | 38.5° | 65.0° |
| C20 | C21 | N7 | C29 | 171.5° | 180.0° |
| C20 | C21 | N7 | H34 | 8.5° | 0.0° |
| C21 | C20 | N6 | C19 | 95.7° | 155.0° |
| C22 | C20 | C21 | O6 | 15.4° | 119.9° |
| C20 | C22 | C23 | H27 | 120.3° | 120.0° |
| C20 | C22 | C23 | H28 | 120.3° | 120.1° |
| C20 | C22 | H27 | H28 | 119.2° | 120.0° |
| C20 | C22 | C23 | C24 | 96.9° | 89.9° |
| C20 | C22 | C23 | C25 | 85.3° | 90.3° |
| C22 | C20 | N6 | C19 | 138.6° | 85.1° |
| C22 | C20 | C21 | N7 | 116.0° | 60.1° |
| H26 | C20 | C21 | O6 | 101.2° | 120.0° |
| H26 | C20 | C22 | C23 | 161.5° | 55.0° |
| H26 | C20 | C22 | H27 | 41.2° | 64.9° |
| H26 | C20 | C22 | H28 | 78.3° | 175.0° |
| H26 | C20 | N6 | C19 | 20.8° | 35.0° |
| H26 | C20 | C21 | N7 | 127.5° | 60.0° |
| O6 | C21 | N7 | C29 | 37.4° | 0.0° |
| O6 | C21 | N7 | H34 | 142.6° | 180.0° |
| C23 | C22 | H27 | H28 | 119.2° | 120.0° |
| C22 | C23 | C24 | C25 | 177.9° | 179.8° |
| C22 | C23 | C24 | C26 | 178.4° | 179.9° |
| C22 | C23 | C24 | H29 | 1.6° | 0.0° |
| C22 | C23 | C25 | C27 | 179.8° | 180.0° |
| C22 | C23 | C25 | H30 | 0.3° | 0.0° |
| H27 | C22 | C23 | C24 | 23.4° | 30.0° |
| H27 | C22 | C23 | C25 | 154.4° | 149.7° |
| H28 | C22 | C23 | C24 | 142.9° | 150.0° |
| H28 | C22 | C23 | C25 | 35.0° | 29.8° |
| C23 | C24 | C26 | H29 | 180.0° | 179.9° |
| C24 | C23 | C25 | C27 | 2.4° | 0.2° |
| C24 | C23 | C25 | H30 | 177.6° | 179.8° |
| C23 | C24 | C26 | C28 | 3.2° | 0.0° |
| C23 | C24 | C26 | H31 | 176.8° | 180.0° |
| C25 | C23 | C24 | C26 | 3.7° | 0.3° |
| C25 | C23 | C24 | H29 | 176.3° | 179.8° |
| C23 | C25 | C27 | H30 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 0.8° | 0.1° |
| C23 | C25 | C27 | H32 | 179.2° | 180.0° |
| C24 | C26 | C28 | H31 | 180.0° | 180.0° |
| C24 | C26 | C28 | C27 | 1.6° | 0.3° |
| C24 | C26 | C28 | O7 | 177.8° | 180.0° |
| H29 | C24 | C26 | C28 | 176.8° | 180.0° |
| H29 | C24 | C26 | H31 | 3.2° | 0.0° |
| C25 | C27 | C28 | C26 | 0.4° | 0.3° |
| C25 | C27 | C28 | H32 | 180.0° | 180.0° |
| C25 | C27 | C28 | O7 | 179.0° | 179.9° |
| H30 | C25 | C27 | C28 | 179.2° | 179.9° |
| H30 | C25 | C27 | H32 | 0.8° | 0.0° |
| C26 | C28 | C27 | O7 | 179.4° | 179.8° |
| C26 | C28 | C27 | H32 | 179.6° | 179.7° |
| C26 | C28 | O7 | H33 | 93.5° | 90.0° |
| H31 | C26 | C28 | C27 | 178.4° | 179.7° |
| H31 | C26 | C28 | O7 | 2.2° | 0.0° |
| C27 | C28 | O7 | H33 | 87.1° | 89.7° |
| H32 | C27 | C28 | O7 | 1.0° | 0.0° |
| C29 | N7 | H34 | C21 | 180.0° | 180.0° |
| N7 | C29 | C30 | C31 | 119.9° | 120.0° |
| N7 | C29 | C30 | H35 | 122.1° | 119.9° |
| N7 | C29 | C31 | H35 | 120.6° | 120.0° |
| N7 | C29 | C30 | H36 | 180.0° | 60.0° |
| N7 | C29 | C30 | H37 | 60.0° | 180.0° |
| N7 | C29 | C30 | H38 | 60.0° | 60.1° |
| N7 | C29 | C31 | O8 | 137.5° | 0.0° |
| N7 | C29 | C31 | N8 | 37.4° | 180.0° |
| H34 | N7 | C29 | C30 | 13.5° | 95.0° |
| H34 | N7 | C29 | C31 | 131.0° | 25.0° |
| H34 | N7 | C29 | H35 | 108.4° | 145.0° |
| C30 | C29 | C31 | H35 | 117.7° | 120.1° |
| C29 | C30 | H36 | H37 | 120.0° | 120.0° |
| C29 | C30 | H36 | H38 | 120.0° | 120.0° |
| C29 | C30 | H37 | H38 | 120.0° | 120.0° |
| C30 | C29 | C31 | O8 | 100.8° | 120.0° |
| C30 | C29 | N7 | C21 | 166.5° | 85.0° |
| C30 | C29 | C31 | N8 | 84.3° | 60.0° |
| C31 | C29 | C30 | H36 | 60.1° | 180.0° |
| C31 | C29 | C30 | H37 | 59.9° | 60.0° |
| C31 | C29 | C30 | H38 | 179.8° | 59.9° |
| C29 | C31 | O8 | N8 | 176.1° | 180.0° |
| C29 | C31 | N8 | C32 | 157.9° | 175.0° |
| C29 | C31 | N8 | H39 | 22.1° | 5.0° |
| C31 | C29 | N7 | C21 | 48.9° | 155.0° |
| H35 | C29 | C30 | H36 | 57.9° | 59.9° |
| H35 | C29 | C30 | H37 | 177.9° | 60.1° |
| H35 | C29 | C30 | H38 | 62.2° | 180.0° |
| H35 | C29 | C31 | O8 | 16.9° | 120.0° |
| H35 | C29 | N7 | C21 | 71.6° | 34.9° |
| H35 | C29 | C31 | N8 | 158.0° | 60.0° |
| H36 | C30 | H37 | H38 | 119.9° | 120.0° |
| O8 | C31 | N8 | C32 | 16.9° | 5.0° |
| O8 | C31 | N8 | H39 | 163.1° | 174.9° |
| C32 | N8 | H39 | C31 | 180.0° | 180.0° |
| N8 | C32 | C33 | C34 | 129.9° | 120.0° |
| N8 | C32 | C33 | H40 | 116.0° | 120.0° |
| N8 | C32 | C34 | H40 | 119.2° | 120.0° |
| N8 | C32 | C33 | O9 | 124.5° | 0.1° |
| N8 | C32 | C34 | C35 | 148.7° | 64.9° |
| N8 | C32 | C34 | H41 | 91.9° | 175.1° |
| N8 | C32 | C34 | H42 | 29.3° | 55.2° |
| N8 | C32 | C33 | N10 | 55.7° | 179.9° |
| H39 | N8 | C32 | C33 | 124.9° | 92.0° |
| H39 | N8 | C32 | C34 | 1.0° | 28.0° |
| H39 | N8 | C32 | H40 | 119.6° | 148.0° |
| C33 | C32 | C34 | H40 | 114.3° | 120.0° |
| C32 | C33 | O9 | N10 | 179.7° | 179.9° |
| C33 | C32 | C34 | C35 | 84.8° | 175.2° |
| C33 | C32 | C34 | H41 | 34.6° | 55.2° |
| C33 | C32 | C34 | H42 | 155.8° | 64.8° |
| C32 | C33 | N10 | C36 | 176.2° | 180.0° |
| C32 | C33 | N10 | H45 | 3.8° | 0.1° |
| C33 | C32 | N8 | C31 | 55.1° | 88.1° |
| C34 | C32 | C33 | O9 | 105.6° | 120.1° |
| C32 | C34 | C35 | H41 | 119.4° | 120.0° |
| C32 | C34 | C35 | H42 | 119.4° | 120.0° |
| C32 | C34 | H41 | H42 | 121.7° | 120.0° |
| C32 | C34 | C35 | O10 | 131.7° | 5.5° |
| C32 | C34 | C35 | N9 | 44.0° | 174.3° |
| C34 | C32 | N8 | C31 | 178.9° | 152.0° |
| C34 | C32 | C33 | N10 | 74.1° | 60.1° |
| H40 | C32 | C33 | O9 | 8.5° | 120.0° |
| H40 | C32 | C34 | C35 | 29.5° | 55.2° |
| H40 | C32 | C34 | H41 | 148.9° | 64.8° |
| H40 | C32 | C34 | H42 | 89.9° | 175.2° |
| H40 | C32 | N8 | C31 | 60.4° | 31.9° |
| H40 | C32 | C33 | N10 | 171.8° | 59.9° |
| O9 | C33 | N10 | C36 | 4.1° | 0.1° |
| O9 | C33 | N10 | H45 | 175.9° | 180.0° |
| C35 | C34 | H41 | H42 | 121.7° | 120.0° |
| C34 | C35 | O10 | N9 | 175.1° | 179.9° |
| C34 | C35 | N9 | H43 | 175.5° | 0.1° |
| C34 | C35 | N9 | H44 | 4.5° | 179.9° |
| H41 | C34 | C35 | O10 | 12.3° | 114.5° |
| H41 | C34 | C35 | N9 | 163.4° | 65.6° |
| H42 | C34 | C35 | O10 | 108.9° | 125.5° |
| H42 | C34 | C35 | N9 | 75.4° | 54.3° |
| O10 | C35 | N9 | H43 | 0.0° | 180.0° |
| O10 | C35 | N9 | H44 | 180.0° | 0.2° |
| C35 | N9 | H43 | H44 | 180.0° | 179.8° |
| C36 | N10 | H45 | C33 | 180.0° | 179.9° |
| N10 | C36 | C37 | C41 | 120.5° | 120.0° |
| N10 | C36 | C37 | H46 | 122.2° | 120.0° |
| N10 | C36 | C41 | H46 | 120.7° | 120.0° |
| N10 | C36 | C37 | C38 | 134.1° | 65.0° |
| N10 | C36 | C37 | H47 | 105.3° | 175.0° |
| N10 | C36 | C37 | H48 | 13.5° | 55.0° |
| N10 | C36 | C41 | O11 | 122.5° | 0.0° |
| N10 | C36 | C41 | N11 | 58.0° | 180.0° |
| H45 | N10 | C36 | C37 | 15.1° | 95.0° |
| H45 | N10 | C36 | C41 | 132.8° | 25.0° |
| H45 | N10 | C36 | H46 | 107.0° | 145.0° |
| C37 | C36 | C41 | H46 | 117.8° | 120.0° |
| C36 | C37 | C38 | H47 | 120.6° | 120.0° |
| C36 | C37 | C38 | H48 | 120.6° | 120.0° |
| C36 | C37 | H47 | H48 | 118.2° | 120.0° |
| C36 | C37 | C38 | C39 | 32.8° | 65.0° |
| C36 | C37 | C38 | C40 | 160.3° | 175.0° |
| C36 | C37 | C38 | H49 | 85.7° | 55.0° |
| C37 | C36 | C41 | O11 | 116.0° | 120.0° |
| C37 | C36 | N10 | C33 | 164.9° | 85.1° |
| C37 | C36 | C41 | N11 | 63.5° | 60.0° |
| C41 | C36 | C37 | C38 | 105.4° | 175.0° |
| C41 | C36 | C37 | H47 | 15.2° | 55.0° |
| C41 | C36 | C37 | H48 | 134.0° | 65.0° |
| C36 | C41 | O11 | N11 | 179.5° | 180.0° |
| C36 | C41 | N11 | C42 | 177.4° | 180.0° |
| C36 | C41 | N11 | H56 | 2.6° | 0.0° |
| C41 | C36 | N10 | C33 | 47.2° | 155.0° |
| H46 | C36 | C37 | C38 | 11.9° | 54.9° |
| H46 | C36 | C37 | H47 | 132.5° | 65.0° |
| H46 | C36 | C37 | H48 | 108.7° | 175.0° |
| H46 | C36 | C41 | O11 | 1.8° | 120.0° |
| H46 | C36 | N10 | C33 | 73.0° | 34.9° |
| H46 | C36 | C41 | N11 | 178.7° | 60.0° |
| C38 | C37 | H47 | H48 | 118.2° | 120.0° |
| C37 | C38 | C39 | C40 | 128.7° | 120.0° |
| C37 | C38 | C39 | H49 | 118.2° | 120.0° |
| C37 | C38 | C40 | H49 | 113.9° | 120.0° |
| C37 | C38 | C39 | H50 | 180.0° | 60.0° |
| C37 | C38 | C39 | H51 | 60.0° | 180.0° |
| C37 | C38 | C39 | H52 | 60.0° | 60.0° |
| C37 | C38 | C40 | H53 | 180.0° | 60.0° |
| C37 | C38 | C40 | H54 | 60.0° | 180.0° |
| C37 | C38 | C40 | H55 | 60.0° | 60.0° |
| H47 | C37 | C38 | C39 | 87.8° | 55.0° |
| H47 | C37 | C38 | C40 | 39.7° | 65.0° |
| H47 | C37 | C38 | H49 | 153.8° | 175.0° |
| H48 | C37 | C38 | C39 | 153.4° | 175.0° |
| H48 | C37 | C38 | C40 | 79.1° | 55.0° |
| H48 | C37 | C38 | H49 | 34.9° | 65.0° |
| C39 | C38 | C40 | H49 | 113.3° | 120.0° |
| C38 | C39 | H50 | H51 | 120.0° | 120.0° |
| C38 | C39 | H50 | H52 | 120.0° | 120.0° |
| C38 | C39 | H51 | H52 | 120.0° | 120.0° |
| C39 | C38 | C40 | H53 | 47.2° | 180.0° |
| C39 | C38 | C40 | H54 | 72.8° | 60.0° |
| C39 | C38 | C40 | H55 | 167.2° | 60.0° |
| C40 | C38 | C39 | H50 | 51.2° | 60.0° |
| C40 | C38 | C39 | H51 | 171.3° | 60.0° |
| C40 | C38 | C39 | H52 | 68.7° | 180.0° |
| C38 | C40 | H53 | H54 | 120.0° | 120.0° |
| C38 | C40 | H53 | H55 | 120.0° | 120.0° |
| C38 | C40 | H54 | H55 | 120.0° | 120.0° |
| H49 | C38 | C39 | H50 | 61.9° | 180.0° |
| H49 | C38 | C39 | H51 | 58.2° | 60.0° |
| H49 | C38 | C39 | H52 | 178.2° | 60.0° |
| H49 | C38 | C40 | H53 | 66.1° | 60.0° |
| H49 | C38 | C40 | H54 | 173.9° | 60.0° |
| H49 | C38 | C40 | H55 | 53.9° | 180.0° |
| H50 | C39 | H51 | H52 | 120.0° | 120.0° |
| H53 | C40 | H54 | H55 | 120.0° | 120.0° |
| O11 | C41 | N11 | C42 | 3.2° | 0.0° |
| O11 | C41 | N11 | H56 | 176.8° | 180.0° |
| C42 | N11 | H56 | C41 | 180.0° | 180.0° |
| N11 | C42 | C43 | C44 | 123.1° | 120.0° |
| N11 | C42 | C43 | H57 | 120.5° | 120.0° |
| N11 | C42 | C44 | H57 | 121.6° | 120.0° |
| N11 | C42 | C43 | O12 | 126.2° | 0.0° |
| N11 | C42 | C44 | C45 | 67.5° | 65.0° |
| N11 | C42 | C44 | H58 | 173.1° | 175.0° |
| N11 | C42 | C44 | H59 | 51.8° | 55.0° |
| N11 | C42 | C43 | N12 | 29.8° | 180.0° |
| H56 | N11 | C42 | C43 | 120.2° | 25.0° |
| H56 | N11 | C42 | C44 | 1.9° | 95.0° |
| H56 | N11 | C42 | H57 | 119.5° | 145.0° |
| C43 | C42 | C44 | H57 | 116.3° | 120.0° |
| C42 | C43 | O12 | N12 | 156.5° | 179.9° |
| C43 | C42 | C44 | C45 | 170.3° | 175.0° |
| C43 | C42 | C44 | H58 | 51.0° | 55.0° |
| C43 | C42 | C44 | H59 | 70.4° | 65.0° |
| C42 | C43 | N12 | C47 | 175.4° | 180.0° |
| C42 | C43 | N12 | H63 | 4.6° | 0.1° |
| C43 | C42 | N11 | C41 | 59.8° | 155.0° |
| C44 | C42 | C43 | O12 | 110.7° | 120.0° |
| C42 | C44 | C45 | H58 | 119.3° | 120.0° |
| C42 | C44 | C45 | H59 | 119.3° | 120.1° |
| C42 | C44 | H58 | H59 | 122.0° | 120.1° |
| C42 | C44 | C45 | C46 | 113.7° | 180.0° |
| C42 | C44 | C45 | H60 | 126.1° | 60.0° |
| C42 | C44 | C45 | H61 | 6.5° | 60.0° |
| C44 | C42 | N11 | C41 | 178.1° | 85.0° |
| C44 | C42 | C43 | N12 | 93.3° | 60.0° |
| H57 | C42 | C43 | O12 | 5.7° | 120.0° |
| H57 | C42 | C44 | C45 | 54.0° | 55.0° |
| H57 | C42 | C44 | H58 | 65.3° | 65.0° |
| H57 | C42 | C44 | H59 | 173.3° | 175.0° |
| H57 | C42 | N11 | C41 | 60.5° | 35.0° |
| H57 | C42 | C43 | N12 | 150.3° | 60.1° |
| O12 | C43 | N12 | C47 | 30.7° | 0.1° |
| O12 | C43 | N12 | H63 | 149.3° | 180.0° |
| C45 | C44 | H58 | H59 | 122.0° | 119.9° |
| C44 | C45 | C46 | H60 | 120.2° | 120.0° |
| C44 | C45 | C46 | H61 | 120.2° | 120.0° |
| C44 | C45 | H60 | H61 | 119.3° | 120.0° |
| C44 | C45 | C46 | O13 | 111.6° | 0.0° |
| C44 | C45 | C46 | O14 | 73.8° | 180.0° |
| H58 | C44 | C45 | C46 | 5.6° | 60.0° |
| H58 | C44 | C45 | H60 | 114.6° | 180.0° |
| H58 | C44 | C45 | H61 | 125.8° | 60.0° |
| H59 | C44 | C45 | C46 | 127.0° | 59.9° |
| H59 | C44 | C45 | H60 | 6.8° | 60.1° |
| H59 | C44 | C45 | H61 | 112.8° | 180.0° |
| C46 | C45 | H60 | H61 | 119.3° | 120.0° |
| C45 | C46 | O13 | O14 | 173.9° | 180.0° |
| C45 | C46 | O14 | H62 | 173.7° | 180.0° |
| H60 | C45 | C46 | O13 | 8.6° | 120.0° |
| H60 | C45 | C46 | O14 | 165.9° | 60.0° |
| H61 | C45 | C46 | O13 | 128.2° | 120.1° |
| H61 | C45 | C46 | O14 | 46.4° | 60.0° |
| O13 | C46 | O14 | H62 | 0.0° | 0.0° |
| C47 | N12 | H63 | C43 | 180.0° | 179.9° |
| N12 | C47 | C48 | C49 | 126.5° | 120.0° |
| N12 | C47 | C48 | H64 | 115.2° | 120.0° |
| N12 | C47 | C49 | H64 | 120.4° | 120.0° |
| N12 | C47 | C48 | O15 | 104.2° | 0.0° |
| N12 | C47 | C49 | C50 | 175.0° | 65.0° |
| N12 | C47 | C49 | H65 | 54.6° | 175.0° |
| N12 | C47 | C49 | H66 | 64.6° | 55.1° |
| N12 | C47 | C48 | N14 | 31.6° | 180.0° |
| H63 | N12 | C47 | C48 | 98.4° | 25.0° |
| H63 | N12 | C47 | C49 | 27.3° | 95.0° |
| H63 | N12 | C47 | H64 | 146.8° | 145.0° |
| C48 | C47 | C49 | H64 | 118.8° | 120.0° |
| C47 | C48 | O15 | N14 | 140.0° | 180.0° |
| C48 | C47 | C49 | C50 | 54.2° | 175.0° |
| C48 | C47 | C49 | H65 | 66.2° | 55.0° |
| C48 | C47 | C49 | H66 | 174.6° | 64.9° |
| C47 | C48 | N14 | C53 | 169.7° | 175.0° |
| C47 | C48 | N14 | H75 | 10.3° | 5.0° |
| C48 | C47 | N12 | C43 | 81.6° | 155.0° |
| C49 | C47 | C48 | O15 | 129.3° | 120.0° |
| C47 | C49 | C50 | H65 | 120.4° | 119.9° |
| C47 | C49 | C50 | H66 | 120.4° | 120.0° |
| C47 | C49 | H65 | H66 | 118.8° | 120.0° |
| C47 | C49 | C50 | C51 | 174.2° | NaN° |
| C47 | C49 | C50 | H67 | 53.1° | 60.0° |
| C47 | C49 | C50 | H68 | 64.8° | 60.0° |
| C49 | C47 | N12 | C43 | 152.7° | 84.9° |
| C49 | C47 | C48 | N14 | 94.9° | 60.0° |
| H64 | C47 | C48 | O15 | 11.0° | 120.0° |
| H64 | C47 | C49 | C50 | 64.6° | 55.0° |
| H64 | C47 | C49 | H65 | 175.0° | 65.0° |
| H64 | C47 | C49 | H66 | 55.8° | 175.0° |
| H64 | C47 | N12 | C43 | 33.1° | 35.0° |
| H64 | C47 | C48 | N14 | 146.8° | 60.0° |
| O15 | C48 | N14 | C53 | 34.8° | 5.0° |
| O15 | C48 | N14 | H75 | 145.3° | 175.0° |
| C50 | C49 | H65 | H66 | 118.8° | 120.1° |
| C49 | C50 | C51 | H67 | 121.0° | 120.0° |
| C49 | C50 | C51 | H68 | 121.1° | 120.1° |
| C49 | C50 | H67 | H68 | 116.8° | 120.0° |
| C49 | C50 | C51 | C52 | 28.3° | 180.0° |
| C49 | C50 | C51 | H69 | 149.4° | 60.0° |
| C49 | C50 | C51 | H70 | 92.7° | 59.9° |
| H65 | C49 | C50 | C51 | 65.4° | 60.1° |
| H65 | C49 | C50 | H67 | 173.5° | 179.9° |
| H65 | C49 | C50 | H68 | 55.6° | 60.0° |
| H66 | C49 | C50 | C51 | 53.8° | 60.0° |
| H66 | C49 | C50 | H67 | 67.2° | 60.0° |
| H66 | C49 | C50 | H68 | 174.8° | 180.0° |
| C51 | C50 | H67 | H68 | 116.8° | 120.0° |
| C50 | C51 | C52 | H69 | 121.0° | 120.0° |
| C50 | C51 | C52 | H70 | 121.0° | 120.0° |
| C50 | C51 | H69 | H70 | 116.8° | 120.0° |
| C50 | C51 | C52 | N13 | 113.9° | 180.0° |
| C50 | C51 | C52 | H71 | 125.6° | 60.1° |
| C50 | C51 | C52 | H72 | 6.6° | 60.0° |
| H67 | C50 | C51 | C52 | 92.7° | 60.0° |
| H67 | C50 | C51 | H69 | 28.3° | 180.0° |
| H67 | C50 | C51 | H70 | 146.3° | 60.1° |
| H68 | C50 | C51 | C52 | 149.4° | 59.9° |
| H68 | C50 | C51 | H69 | 89.6° | 60.1° |
| H68 | C50 | C51 | H70 | 28.3° | 180.0° |
| C52 | C51 | H69 | H70 | 116.8° | 120.0° |
| C51 | C52 | N13 | H71 | 120.5° | 120.0° |
| C51 | C52 | N13 | H72 | 120.5° | 120.0° |
| C51 | C52 | H71 | H72 | 118.4° | 120.1° |
| C51 | C52 | N13 | H73 | 180.0° | 180.0° |
| C51 | C52 | N13 | H74 | 60.0° | 56.1° |
| H69 | C51 | C52 | N13 | 7.1° | 60.0° |
| H69 | C51 | C52 | H71 | 113.4° | 179.9° |
| H69 | C51 | C52 | H72 | 127.6° | 60.0° |
| H70 | C51 | C52 | N13 | 125.0° | 60.0° |
| H70 | C51 | C52 | H71 | 4.5° | 60.0° |
| H70 | C51 | C52 | H72 | 114.5° | 180.0° |
| N13 | C52 | H71 | H72 | 118.5° | 119.9° |
| C52 | N13 | H73 | H74 | 120.0° | 124.0° |
| H71 | C52 | N13 | H73 | 59.5° | 60.0° |
| H71 | C52 | N13 | H74 | 179.5° | 176.0° |
| H72 | C52 | N13 | H73 | 59.5° | 60.0° |
| H72 | C52 | N13 | H74 | 60.5° | 64.0° |
| C53 | N14 | H75 | C48 | 180.0° | 180.0° |
| N14 | C53 | C54 | C58 | 122.4° | 120.0° |
| N14 | C53 | C54 | H76 | 121.8° | 120.0° |
| N14 | C53 | C58 | H76 | 117.2° | 120.0° |
| N14 | C53 | C54 | C55 | 47.2° | 54.6° |
| N14 | C53 | C54 | H77 | 167.6° | 65.4° |
| N14 | C53 | C54 | H78 | 73.3° | 174.6° |
| N14 | C53 | C58 | O16 | 146.4° | 0.6° |
| N14 | C53 | C58 | N15 | 40.1° | 179.4° |
| H75 | N14 | C53 | C54 | 17.0° | 97.6° |
| H75 | N14 | C53 | C58 | 104.8° | 22.4° |
| H75 | N14 | C53 | H76 | 138.4° | 142.4° |
| C54 | C53 | C58 | H76 | 115.7° | 120.0° |
| C53 | C54 | C55 | H77 | 120.4° | 120.1° |
| C53 | C54 | C55 | H78 | 120.4° | 120.0° |
| C53 | C54 | H77 | H78 | 118.6° | 120.0° |
| C53 | C54 | C55 | C56 | 55.8° | 172.2° |
| C53 | C54 | C55 | C57 | 177.2° | 67.9° |
| C53 | C54 | C55 | H79 | 60.9° | 52.1° |
| C54 | C53 | C58 | O16 | 86.5° | 120.5° |
| C54 | C53 | N14 | C48 | 162.9° | 82.4° |
| C54 | C53 | C58 | N15 | 87.1° | 59.5° |
| C58 | C53 | C54 | C55 | 169.5° | 65.3° |
| C58 | C53 | C54 | H77 | 70.1° | 174.6° |
| C58 | C53 | C54 | H78 | 49.1° | 54.7° |
| C53 | C58 | O16 | N15 | 173.2° | 180.0° |
| C53 | C58 | N15 | C59 | 171.0° | 175.0° |
| C53 | C58 | N15 | H86 | 9.0° | 5.0° |
| C58 | C53 | N14 | C48 | 75.2° | 157.6° |
| H76 | C53 | C54 | C55 | 74.6° | 174.6° |
| H76 | C53 | C54 | H77 | 45.8° | 54.6° |
| H76 | C53 | C54 | H78 | 164.9° | 65.4° |
| H76 | C53 | C58 | O16 | 29.2° | 119.4° |
| H76 | C53 | N14 | C48 | 41.6° | 37.6° |
| H76 | C53 | C58 | N15 | 157.2° | 60.6° |
| C55 | C54 | H77 | H78 | 118.7° | 119.9° |
| C54 | C55 | C56 | C57 | 127.7° | 120.0° |
| C54 | C55 | C56 | H79 | 116.7° | 120.1° |
| C54 | C55 | C57 | H79 | 116.2° | 120.0° |
| C54 | C55 | C56 | H80 | 180.0° | 59.9° |
| C54 | C55 | C56 | H81 | 60.0° | 180.0° |
| C54 | C55 | C56 | H82 | 60.0° | 60.0° |
| C54 | C55 | C57 | H83 | 180.0° | 71.9° |
| C54 | C55 | C57 | H84 | 60.0° | 168.1° |
| C54 | C55 | C57 | H85 | 60.0° | 48.0° |
| H77 | C54 | C55 | C56 | 64.6° | 52.1° |
| H77 | C54 | C55 | C57 | 62.4° | 172.1° |
| H77 | C54 | C55 | H79 | 178.7° | 67.9° |
| H78 | C54 | C55 | C56 | 176.3° | 67.8° |
| H78 | C54 | C55 | C57 | 56.7° | 52.1° |
| H78 | C54 | C55 | H79 | 59.5° | 172.1° |
| C56 | C55 | C57 | H79 | 115.6° | 120.0° |
| C55 | C56 | H80 | H81 | 120.0° | 120.1° |
| C55 | C56 | H80 | H82 | 120.0° | 119.9° |
| C55 | C56 | H81 | H82 | 120.0° | 120.0° |
| C56 | C55 | C57 | H83 | 51.8° | 168.1° |
| C56 | C55 | C57 | H84 | 68.1° | 48.1° |
| C56 | C55 | C57 | H85 | 171.8° | 72.0° |
| C57 | C55 | C56 | H80 | 52.4° | 60.1° |
| C57 | C55 | C56 | H81 | 172.3° | 60.0° |
| C57 | C55 | C56 | H82 | 67.7° | 180.0° |
| C55 | C57 | H83 | H84 | 120.0° | 120.0° |
| C55 | C57 | H83 | H85 | 120.0° | 119.9° |
| C55 | C57 | H84 | H85 | 120.0° | 120.1° |
| H79 | C55 | C56 | H80 | 63.2° | NaN° |
| H79 | C55 | C56 | H81 | 56.8° | 59.9° |
| H79 | C55 | C56 | H82 | 176.7° | 60.1° |
| H79 | C55 | C57 | H83 | 63.8° | 48.1° |
| H79 | C55 | C57 | H84 | 176.2° | 71.8° |
| H79 | C55 | C57 | H85 | 56.2° | 168.1° |
| H80 | C56 | H81 | H82 | 120.0° | 120.0° |
| H83 | C57 | H84 | H85 | 120.0° | 120.0° |
| O16 | C58 | N15 | C59 | 2.1° | 5.0° |
| O16 | C58 | N15 | H86 | 177.9° | 175.0° |
| C59 | N15 | H86 | C58 | 180.0° | 180.0° |
| N15 | C59 | C60 | C64 | 118.9° | 120.0° |
| N15 | C59 | C60 | H87 | 120.8° | 120.0° |
| N15 | C59 | C64 | H87 | 119.9° | 120.0° |
| N15 | C59 | C60 | C61 | 87.1° | 173.5° |
| N15 | C59 | C60 | H88 | 152.1° | 66.5° |
| N15 | C59 | C60 | H89 | 33.7° | 53.5° |
| N15 | C59 | C64 | O17 | 135.9° | 21.3° |
| N15 | C59 | C64 | N16 | 35.8° | 158.6° |
| H86 | N15 | C59 | C60 | 6.9° | 91.9° |
| H86 | N15 | C59 | C64 | 114.2° | 28.1° |
| H86 | N15 | C59 | H87 | 127.1° | 148.1° |
| C60 | C59 | C64 | H87 | 120.7° | 120.1° |
| C59 | C60 | C61 | H88 | 120.8° | 120.0° |
| C59 | C60 | C61 | H89 | 120.8° | 120.0° |
| C59 | C60 | H88 | H89 | 117.6° | 120.0° |
| C59 | C60 | C61 | C62 | 76.7° | 173.7° |
| C59 | C60 | C61 | C63 | 160.5° | 66.3° |
| C59 | C60 | C61 | H90 | 43.6° | 53.8° |
| C60 | C59 | C64 | O17 | 104.8° | 98.6° |
| C60 | C59 | N15 | C58 | 173.1° | 88.1° |
| C60 | C59 | C64 | N16 | 83.6° | 81.4° |
| C64 | C59 | C60 | C61 | 154.0° | 66.6° |
| C64 | C59 | C60 | H88 | 33.3° | 53.5° |
| C64 | C59 | C60 | H89 | 85.2° | 173.4° |
| C59 | C64 | O17 | N16 | 171.0° | 180.0° |
| C59 | C64 | N16 | C65 | 179.5° | 174.9° |
| C59 | C64 | N16 | H97 | 0.5° | 5.2° |
| C64 | C59 | N15 | C58 | 65.8° | 151.9° |
| H87 | C59 | C60 | C61 | 33.8° | 53.5° |
| H87 | C59 | C60 | H88 | 87.0° | 173.5° |
| H87 | C59 | C60 | H89 | 154.5° | 66.5° |
| H87 | C59 | C64 | O17 | 16.0° | 141.3° |
| H87 | C59 | N15 | C58 | 52.9° | 31.9° |
| H87 | C59 | C64 | N16 | 155.7° | 38.7° |
| C61 | C60 | H88 | H89 | 117.7° | 120.0° |
| C60 | C61 | C62 | C63 | 120.4° | 120.0° |
| C60 | C61 | C62 | H90 | 120.3° | 119.9° |
| C60 | C61 | C63 | H90 | 116.4° | 120.0° |
| C60 | C61 | C62 | H91 | 180.0° | 60.0° |
| C60 | C61 | C62 | H92 | 60.0° | 180.0° |
| C60 | C61 | C62 | H93 | 60.0° | 60.0° |
| C60 | C61 | C63 | H94 | 180.0° | 65.4° |
| C60 | C61 | C63 | H95 | 60.0° | 174.6° |
| C60 | C61 | C63 | H96 | 60.0° | 54.6° |
| H88 | C60 | C61 | C62 | 44.1° | 53.6° |
| H88 | C60 | C61 | C63 | 78.7° | 173.7° |
| H88 | C60 | C61 | H90 | 164.4° | 66.3° |
| H89 | C60 | C61 | C62 | 162.5° | 66.3° |
| H89 | C60 | C61 | C63 | 39.7° | 53.7° |
| H89 | C60 | C61 | H90 | 77.1° | 173.7° |
| C62 | C61 | C63 | H90 | 118.9° | 120.0° |
| C61 | C62 | H91 | H92 | 120.0° | 120.0° |
| C61 | C62 | H91 | H93 | 120.1° | 120.1° |
| C61 | C62 | H92 | H93 | 120.0° | 120.0° |
| C62 | C61 | C63 | H94 | 55.3° | 174.6° |
| C62 | C61 | C63 | H95 | 64.7° | 54.6° |
| C62 | C61 | C63 | H96 | 175.3° | 65.4° |
| C63 | C61 | C62 | H91 | 59.6° | 60.0° |
| C63 | C61 | C62 | H92 | 179.6° | 60.0° |
| C63 | C61 | C62 | H93 | 60.4° | 180.0° |
| C61 | C63 | H94 | H95 | 120.0° | 120.0° |
| C61 | C63 | H94 | H96 | 120.0° | 120.0° |
| C61 | C63 | H95 | H96 | 120.0° | 120.0° |
| H90 | C61 | C62 | H91 | 59.6° | 180.0° |
| H90 | C61 | C62 | H92 | 60.3° | 60.1° |
| H90 | C61 | C62 | H93 | 179.7° | 59.9° |
| H90 | C61 | C63 | H94 | 63.5° | 54.6° |
| H90 | C61 | C63 | H95 | 176.4° | 65.4° |
| H90 | C61 | C63 | H96 | 56.4° | 174.7° |
| H91 | C62 | H92 | H93 | 120.0° | 120.0° |
| H94 | C63 | H95 | H96 | 120.0° | 120.0° |
| O17 | C64 | N16 | C65 | 9.7° | 5.1° |
| O17 | C64 | N16 | H97 | 170.3° | 174.8° |
| C65 | N16 | H97 | C64 | 180.0° | 179.9° |
| N16 | C65 | C66 | C70 | 121.3° | 120.0° |
| N16 | C65 | C66 | H98 | 121.3° | 120.0° |
| N16 | C65 | C70 | H98 | 119.8° | 120.1° |
| N16 | C65 | C66 | C67 | 80.9° | 65.0° |
| N16 | C65 | C66 | H99 | 158.7° | 175.0° |
| N16 | C65 | C66 | H100 | 39.5° | 55.0° |
| N16 | C65 | C70 | O18 | 145.6° | 0.0° |
| N16 | C65 | C70 | O19 | 32.9° | 180.0° |
| H97 | N16 | C65 | C66 | 3.5° | 25.0° |
| H97 | N16 | C65 | C70 | 115.9° | 94.9° |
| H97 | N16 | C65 | H98 | 124.7° | 145.0° |
| C66 | C65 | C70 | H98 | 117.4° | 120.0° |
| C65 | C66 | C67 | H99 | 120.4° | 120.0° |
| C65 | C66 | C67 | H100 | 120.3° | 120.1° |
| C65 | C66 | H99 | H100 | 118.8° | 120.0° |
| C65 | C66 | C67 | C68 | 170.3° | 180.0° |
| C65 | C66 | C67 | H101 | 50.6° | 60.0° |
| C65 | C66 | C67 | H102 | 70.0° | 60.0° |
| C66 | C65 | C70 | O18 | 91.5° | 120.0° |
| C66 | C65 | C70 | O19 | 89.9° | 60.0° |
| C66 | C65 | N16 | C64 | 176.4° | 155.0° |
| C70 | C65 | C66 | C67 | 157.8° | 175.0° |
| C70 | C65 | C66 | H99 | 37.4° | 55.0° |
| C70 | C65 | C66 | H100 | 81.8° | 65.0° |
| C65 | C70 | O18 | O19 | 178.7° | 180.0° |
| C65 | C70 | O19 | H110 | 178.6° | 180.0° |
| C70 | C65 | N16 | C64 | 64.1° | 85.0° |
| H98 | C65 | C66 | C67 | 40.4° | 55.0° |
| H98 | C65 | C66 | H99 | 79.9° | 65.0° |
| H98 | C65 | C66 | H100 | 160.8° | 175.0° |
| H98 | C65 | C70 | O18 | 25.9° | 120.0° |
| H98 | C65 | C70 | O19 | 152.7° | 59.9° |
| H98 | C65 | N16 | C64 | 55.3° | 35.1° |
| C67 | C66 | H99 | H100 | 118.9° | 120.0° |
| C66 | C67 | C68 | H101 | 119.7° | 120.1° |
| C66 | C67 | C68 | H102 | 119.7° | 120.0° |
| C66 | C67 | H101 | H102 | 120.9° | 120.0° |
| C66 | C67 | C68 | N17 | 149.7° | 180.0° |
| C66 | C67 | C68 | H103 | 29.1° | 59.9° |
| C66 | C67 | C68 | H104 | 89.8° | 60.0° |
| H99 | C66 | C67 | C68 | 69.4° | 60.0° |
| H99 | C66 | C67 | H101 | 170.9° | 179.9° |
| H99 | C66 | C67 | H102 | 50.3° | 60.0° |
| H100 | C66 | C67 | C68 | 49.9° | 60.0° |
| H100 | C66 | C67 | H101 | 69.8° | 60.1° |
| H100 | C66 | C67 | H102 | 169.6° | 180.0° |
| C68 | C67 | H101 | H102 | 120.9° | 119.9° |
| C67 | C68 | N17 | H103 | 120.6° | 120.1° |
| C67 | C68 | N17 | H104 | 120.6° | 120.0° |
| C67 | C68 | H103 | H104 | 118.2° | 120.0° |
| C67 | C68 | N17 | C69 | 72.5° | 180.0° |
| C67 | C68 | N17 | H105 | 107.5° | 0.0° |
| H101 | C67 | C68 | N17 | 90.6° | 60.0° |
| H101 | C67 | C68 | H103 | 148.8° | 180.0° |
| H101 | C67 | C68 | H104 | 29.9° | 60.1° |
| H102 | C67 | C68 | N17 | 30.0° | 60.0° |
| H102 | C67 | C68 | H103 | 90.6° | 60.1° |
| H102 | C67 | C68 | H104 | 150.5° | 180.0° |
| N17 | C68 | H103 | H104 | 118.2° | 119.9° |
| C68 | N17 | C69 | H105 | 180.0° | 180.0° |
| C68 | N17 | C69 | N18 | 5.5° | 0.1° |
| C68 | N17 | C69 | N19 | 175.3° | 180.0° |
| H103 | C68 | N17 | C69 | 48.1° | 60.0° |
| H103 | C68 | N17 | H105 | 131.9° | 120.0° |
| H104 | C68 | N17 | C69 | 167.0° | 59.9° |
| H104 | C68 | N17 | H105 | 13.0° | 120.1° |
| N17 | C69 | N18 | N19 | 179.2° | 179.9° |
| N17 | C69 | N18 | H106 | 179.2° | 0.1° |
| N17 | C69 | N18 | H107 | 0.8° | 180.0° |
| N17 | C69 | N19 | H108 | 179.2° | 0.0° |
| N17 | C69 | N19 | H109 | 0.8° | 180.0° |
| H105 | N17 | C69 | N18 | 174.5° | 180.0° |
| H105 | N17 | C69 | N19 | 4.7° | 0.0° |
| C69 | N18 | H106 | H107 | 180.0° | 179.9° |
| N18 | C69 | N19 | H108 | 0.0° | 180.0° |
| N18 | C69 | N19 | H109 | 180.0° | 0.0° |
| N19 | C69 | N18 | H106 | 0.0° | 179.9° |
| N19 | C69 | N18 | H107 | 180.0° | 0.1° |
| C69 | N19 | H108 | H109 | 180.0° | 180.0° |
| O18 | C70 | O19 | H110 | 0.0° | 0.1° |
