PRD_000217
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.34Å | 1.41Å | Aromatic |
| C4 | C6 | sing | 1.46Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.32Å | Aromatic |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.46Å | 1.47Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.58Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O2 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.26Å | |
| C15 | N4 | sing | 1.35Å | 1.32Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C16 | sing | 1.47Å | 1.48Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.57Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.26Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.36Å | |
| C19 | O6 | sing | 1.34Å | 1.26Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.26Å | |
| C22 | O8 | sing | 1.45Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| N7 | C24 | sing | 1.48Å | 1.46Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.26Å | |
| N8 | C26 | sing | 1.48Å | 1.46Å | |
| N8 | H31 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | C30 | sing | 1.51Å | 1.52Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | N9 | sing | 1.47Å | 1.48Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| N9 | H39 | sing | 1.01Å | 1.00Å | |
| N9 | H40 | sing | 1.01Å | 1.00Å | |
| C30 | O10 | doub | 1.21Å | 1.26Å | |
| N10 | C31 | sing | 1.48Å | 1.46Å | |
| N10 | H41 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.56Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | O11 | doub | 1.21Å | 1.26Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | O12 | doub | 1.21Å | 1.41Å | |
| C34 | O13 | sing | 1.34Å | 1.26Å | |
| O13 | H45 | sing | 0.97Å | 0.95Å | |
| N11 | C35 | sing | 1.48Å | 1.47Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | C37 | sing | 1.51Å | 1.52Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | O14 | doub | 1.21Å | 1.26Å | |
| N12 | C38 | sing | 1.48Å | 1.46Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.52Å | |
| C38 | C40 | sing | 1.53Å | 1.55Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | O15 | doub | 1.21Å | 1.26Å | |
| C40 | C41 | sing | 1.51Å | 1.51Å | |
| C40 | H53 | sing | 1.09Å | 1.10Å | |
| C40 | H54 | sing | 1.09Å | 1.10Å | |
| C41 | O16 | doub | 1.21Å | 1.36Å | |
| C41 | O17 | sing | 1.34Å | 1.26Å | |
| O17 | H55 | sing | 0.97Å | 0.95Å | |
| N13 | C42 | sing | 1.48Å | 1.46Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.51Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C42 | H58 | sing | 1.09Å | 1.10Å | |
| C43 | O18 | doub | 1.21Å | 1.26Å | |
| N14 | C44 | sing | 1.48Å | 1.47Å | |
| N14 | H59 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.56Å | |
| C44 | H60 | sing | 1.09Å | 1.10Å | |
| C45 | O19 | doub | 1.21Å | 1.26Å | |
| C46 | O20 | sing | 1.43Å | 1.25Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| O20 | H63 | sing | 0.97Å | 0.95Å | |
| N15 | C47 | sing | 1.48Å | 1.47Å | |
| N15 | H64 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.53Å | 1.57Å | |
| C47 | C52 | sing | 1.51Å | 1.52Å | |
| C47 | H65 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.53Å | 1.55Å | |
| C48 | C50 | sing | 1.53Å | 1.56Å | |
| C48 | H66 | sing | 1.09Å | 1.10Å | |
| C49 | H67 | sing | 1.09Å | 1.10Å | |
| C49 | H68 | sing | 1.09Å | 1.10Å | |
| C49 | H69 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.51Å | 1.51Å | |
| C50 | H70 | sing | 1.09Å | 1.10Å | |
| C50 | H71 | sing | 1.09Å | 1.10Å | |
| C51 | O21 | doub | 1.21Å | 1.36Å | |
| C51 | O22 | sing | 1.34Å | 1.26Å | |
| O22 | H72 | sing | 0.97Å | 0.95Å | |
| C52 | O23 | doub | 1.21Å | 1.26Å | |
| C55 | C53 | sing | 1.51Å | 1.52Å | |
| O25 | C53 | doub | 1.21Å | 1.23Å | |
| N16 | C55 | sing | 1.48Å | 1.46Å | |
| N16 | H73 | sing | 0.97Å | 1.00Å | |
| C60 | C54 | sing | 1.47Å | 1.48Å | |
| O24 | C54 | doub | 1.21Å | 1.23Å | |
| C54 | C56 | sing | 1.51Å | 1.51Å | |
| C57 | N17 | sing | 1.39Å | 1.27Å | |
| N17 | H74 | sing | 0.97Å | 1.00Å | |
| N17 | H75 | sing | 0.97Å | 1.00Å | |
| C56 | C55 | sing | 1.53Å | 1.56Å | |
| C55 | H76 | sing | 1.09Å | 1.10Å | |
| C56 | H77 | sing | 1.09Å | 1.10Å | |
| C56 | H78 | sing | 1.09Å | 1.10Å | |
| C59 | C57 | doub | 1.39Å | 1.40Å | Aromatic |
| C60 | C57 | sing | 1.41Å | 1.40Å | Aromatic |
| C58 | C61 | doub | 1.39Å | 1.39Å | Aromatic |
| C58 | C62 | sing | 1.38Å | 1.40Å | Aromatic |
| C58 | H79 | sing | 1.08Å | 1.08Å | |
| C61 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C59 | H80 | sing | 1.08Å | 1.08Å | |
| C62 | C60 | doub | 1.40Å | 1.40Å | Aromatic |
| C61 | H81 | sing | 1.08Å | 1.08Å | |
| C62 | H82 | sing | 1.08Å | 1.08Å | |
| C63 | O26 | doub | 1.21Å | 1.26Å | |
| C63 | C64 | sing | 1.51Å | 1.52Å | |
| C64 | C65 | sing | 1.53Å | 1.55Å | |
| C64 | H83 | sing | 1.09Å | 1.10Å | |
| C64 | H84 | sing | 1.09Å | 1.10Å | |
| C65 | C66 | sing | 1.53Å | 1.55Å | |
| C65 | H85 | sing | 1.09Å | 1.10Å | |
| C65 | H86 | sing | 1.09Å | 1.10Å | |
| C66 | C67 | sing | 1.53Å | 1.55Å | |
| C66 | H87 | sing | 1.09Å | 1.10Å | |
| C66 | H88 | sing | 1.09Å | 1.10Å | |
| C67 | C68 | sing | 1.53Å | 1.55Å | |
| C67 | H89 | sing | 1.09Å | 1.10Å | |
| C67 | H90 | sing | 1.09Å | 1.10Å | |
| C68 | C69 | sing | 1.53Å | 1.52Å | |
| C68 | H91 | sing | 1.09Å | 1.10Å | |
| C68 | H92 | sing | 1.09Å | 1.10Å | |
| C69 | C70 | sing | 1.53Å | 1.54Å | |
| C69 | H93 | sing | 1.09Å | 1.10Å | |
| C69 | H94 | sing | 1.09Å | 1.10Å | |
| C70 | C71 | sing | 1.53Å | 1.55Å | |
| C70 | H95 | sing | 1.09Å | 1.10Å | |
| C70 | H96 | sing | 1.09Å | 1.10Å | |
| C71 | C72 | sing | 1.53Å | 1.55Å | |
| C71 | H97 | sing | 1.09Å | 1.10Å | |
| C71 | H98 | sing | 1.09Å | 1.10Å | |
| C72 | H99 | sing | 1.09Å | 1.10Å | |
| C72 | H100 | sing | 1.09Å | 1.10Å | |
| C72 | H101 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| C13 | N5 | sing | 1.35Å | 1.32Å | |
| O8 | C53 | sing | 1.34Å | 1.36Å | |
| C25 | N8 | sing | 1.36Å | 1.32Å | |
| C30 | N10 | sing | 1.36Å | 1.32Å | |
| C32 | N11 | sing | 1.36Å | 1.32Å | |
| C37 | N12 | sing | 1.36Å | 1.32Å | |
| C43 | N14 | sing | 1.36Å | 1.32Å | |
| C45 | N15 | sing | 1.36Å | 1.32Å | |
| C52 | N16 | sing | 1.36Å | 1.33Å | |
| N1 | C63 | sing | 1.35Å | 1.32Å | |
| C17 | N6 | sing | 1.35Å | 1.32Å | |
| C21 | N7 | sing | 1.36Å | 1.32Å | |
| C39 | N13 | sing | 1.36Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.4° | 120.0° |
| N1 | C1 | C2 | 110.6° | 109.5° |
| N1 | C1 | C3 | 111.7° | 109.5° |
| N1 | C1 | H2 | 108.5° | 109.5° |
| C1 | N1 | C63 | 123.3° | 120.0° |
| H1 | N1 | C63 | 118.4° | 120.0° |
| C2 | C1 | C3 | 110.6° | 109.5° |
| C2 | C1 | H2 | 107.9° | 109.5° |
| C1 | C2 | O1 | 119.1° | 120.0° |
| C1 | C2 | N3 | 120.1° | 120.0° |
| C3 | C1 | H2 | 107.4° | 109.4° |
| C1 | C3 | C4 | 112.6° | 109.5° |
| C1 | C3 | H3 | 108.7° | 109.5° |
| C1 | C3 | H4 | 108.7° | 109.5° |
| O1 | C2 | N3 | 120.8° | 120.0° |
| C4 | C3 | H3 | 108.7° | 109.4° |
| C4 | C3 | H4 | 108.7° | 109.4° |
| C3 | C4 | C5 | 127.1° | 126.5° |
| C3 | C4 | C6 | 127.7° | 126.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| C5 | C4 | C6 | 105.0° | 107.0° |
| C4 | C5 | N2 | 109.6° | 109.9° |
| C4 | C5 | H5 | 125.2° | 125.1° |
| C4 | C6 | C7 | 106.3° | 106.1° |
| C4 | C6 | C8 | 132.0° | 134.0° |
| N2 | C5 | H5 | 125.2° | 125.0° |
| C5 | N2 | C7 | 109.8° | 109.9° |
| C5 | N2 | H6 | 125.1° | 125.1° |
| C7 | C6 | C8 | 121.7° | 119.9° |
| C6 | C7 | N2 | 109.3° | 107.1° |
| C6 | C7 | C9 | 120.7° | 119.3° |
| C6 | C8 | C10 | 117.8° | 119.7° |
| C6 | C8 | H7 | 121.1° | 120.1° |
| C7 | N2 | H6 | 125.1° | 125.0° |
| N2 | C7 | C9 | 130.1° | 133.6° |
| C7 | C9 | C11 | 118.2° | 119.8° |
| C7 | C9 | H8 | 120.9° | 120.1° |
| C10 | C8 | H7 | 121.1° | 120.1° |
| C8 | C10 | C11 | 120.7° | 120.5° |
| C8 | C10 | H9 | 119.7° | 119.8° |
| C11 | C9 | H8 | 120.9° | 120.1° |
| C9 | C11 | C10 | 120.9° | 120.6° |
| C9 | C11 | H10 | 119.5° | 119.7° |
| C11 | C10 | H9 | 119.6° | 119.7° |
| C10 | C11 | H10 | 119.5° | 119.6° |
| C12 | N3 | H11 | 117.5° | 120.0° |
| N3 | C12 | C13 | 110.9° | 109.5° |
| N3 | C12 | C14 | 110.0° | 109.5° |
| N3 | C12 | H12 | 108.7° | 109.5° |
| C12 | N3 | C2 | 125.1° | 120.0° |
| H11 | N3 | C2 | 117.5° | 120.0° |
| C13 | C12 | C14 | 111.6° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.4° |
| C12 | C13 | O2 | 120.9° | 120.0° |
| C12 | C13 | N5 | 118.7° | 120.0° |
| C14 | C12 | H12 | 107.3° | 109.5° |
| C12 | C14 | C15 | 111.6° | 109.5° |
| C12 | C14 | H13 | 108.9° | 109.5° |
| C12 | C14 | H14 | 108.9° | 109.5° |
| O2 | C13 | N5 | 120.3° | 120.0° |
| C15 | C14 | H13 | 108.9° | 109.5° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C14 | C15 | O3 | 119.3° | 120.0° |
| C14 | C15 | N4 | 121.1° | 120.0° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| O3 | C15 | N4 | 119.5° | 120.0° |
| C15 | N4 | H15 | 120.0° | 120.0° |
| C15 | N4 | H16 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| C16 | N5 | H17 | 119.0° | 120.0° |
| N5 | C16 | C17 | 109.0° | 109.5° |
| N5 | C16 | C18 | 110.0° | 109.5° |
| N5 | C16 | H18 | 109.2° | 109.5° |
| C16 | N5 | C13 | 121.9° | 120.0° |
| H17 | N5 | C13 | 119.1° | 120.0° |
| C17 | C16 | C18 | 111.4° | 109.5° |
| C17 | C16 | H18 | 109.0° | 109.5° |
| C16 | C17 | O4 | 117.7° | 120.0° |
| C16 | C17 | N6 | 120.7° | 120.0° |
| C18 | C16 | H18 | 108.2° | 109.4° |
| C16 | C18 | C19 | 111.8° | 109.5° |
| C16 | C18 | H19 | 108.9° | 109.5° |
| C16 | C18 | H20 | 108.9° | 109.5° |
| O4 | C17 | N6 | 120.8° | 120.0° |
| C19 | C18 | H19 | 108.9° | 109.5° |
| C19 | C18 | H20 | 108.9° | 109.4° |
| C18 | C19 | O5 | 119.9° | 120.0° |
| C18 | C19 | O6 | 121.0° | 120.0° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| O5 | C19 | O6 | 119.1° | 120.0° |
| C19 | O6 | H21 | 109.5° | 117.0° |
| C20 | N6 | H22 | 118.3° | 120.0° |
| N6 | C20 | C21 | 110.4° | 109.5° |
| N6 | C20 | C22 | 111.2° | 109.5° |
| N6 | C20 | H23 | 109.6° | 109.5° |
| C20 | N6 | C17 | 123.3° | 120.0° |
| H22 | N6 | C17 | 118.3° | 120.0° |
| C21 | C20 | C22 | 108.4° | 109.3° |
| C21 | C20 | H23 | 108.9° | 109.5° |
| C20 | C21 | O7 | 117.8° | 120.5° |
| C20 | C21 | N7 | 119.9° | 119.1° |
| C22 | C20 | H23 | 108.3° | 109.5° |
| C20 | C22 | O8 | 111.0° | 109.9° |
| C20 | C22 | C23 | 110.9° | 109.4° |
| C20 | C22 | H24 | 108.3° | 109.4° |
| O7 | C21 | N7 | 122.0° | 120.4° |
| O8 | C22 | C23 | 107.7° | 109.4° |
| O8 | C22 | H24 | 110.5° | 109.4° |
| C22 | O8 | C53 | 130.2° | 117.2° |
| C23 | C22 | H24 | 108.4° | 109.3° |
| C22 | C23 | H25 | 109.5° | 109.5° |
| C22 | C23 | H26 | 109.4° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H25 | C23 | H27 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| C24 | N7 | H28 | 117.6° | 122.1° |
| N7 | C24 | C25 | 116.5° | 108.8° |
| N7 | C24 | H29 | 107.7° | 109.6° |
| N7 | C24 | H30 | 107.7° | 109.5° |
| C24 | N7 | C21 | 124.9° | 115.8° |
| H28 | N7 | C21 | 117.5° | 122.1° |
| C25 | C24 | H29 | 107.7° | 109.6° |
| C25 | C24 | H30 | 107.7° | 109.6° |
| C24 | C25 | O9 | 117.5° | 120.5° |
| C24 | C25 | N8 | 119.9° | 119.1° |
| H29 | C24 | H30 | 109.5° | 109.7° |
| O9 | C25 | N8 | 121.6° | 120.4° |
| C26 | N8 | H31 | 116.9° | 121.6° |
| N8 | C26 | C27 | 115.5° | 109.6° |
| N8 | C26 | C30 | 108.9° | 108.9° |
| N8 | C26 | H32 | 106.7° | 109.6° |
| C26 | N8 | C25 | 126.2° | 116.8° |
| H31 | N8 | C25 | 116.9° | 121.6° |
| C27 | C26 | C30 | 113.3° | 109.6° |
| C27 | C26 | H32 | 105.6° | 109.5° |
| C26 | C27 | C28 | 112.4° | 109.5° |
| C26 | C27 | H33 | 108.7° | 109.4° |
| C26 | C27 | H34 | 108.7° | 109.5° |
| C30 | C26 | H32 | 106.1° | 109.7° |
| C26 | C30 | O10 | 120.0° | 120.6° |
| C26 | C30 | N10 | 119.2° | 118.8° |
| C28 | C27 | H33 | 108.7° | 109.4° |
| C28 | C27 | H34 | 108.7° | 109.5° |
| C27 | C28 | C29 | 112.9° | 109.5° |
| C27 | C28 | H35 | 108.6° | 109.5° |
| C27 | C28 | H36 | 108.6° | 109.5° |
| H33 | C27 | H34 | 109.5° | 109.5° |
| C29 | C28 | H35 | 108.6° | 109.5° |
| C29 | C28 | H36 | 108.6° | 109.5° |
| C28 | C29 | N9 | 113.1° | 109.4° |
| C28 | C29 | H37 | 108.6° | 109.4° |
| C28 | C29 | H38 | 108.5° | 109.5° |
| H35 | C28 | H36 | 109.4° | 109.4° |
| N9 | C29 | H37 | 108.6° | 109.5° |
| N9 | C29 | H38 | 108.6° | 109.5° |
| C29 | N9 | H39 | 109.5° | 111.0° |
| C29 | N9 | H40 | 109.5° | 111.0° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| H39 | N9 | H40 | 109.4° | 111.0° |
| O10 | C30 | N10 | 120.7° | 120.6° |
| C31 | N10 | H41 | 117.9° | 122.1° |
| N10 | C31 | C32 | 109.3° | 108.6° |
| N10 | C31 | C33 | 111.6° | 109.6° |
| N10 | C31 | H42 | 109.3° | 109.6° |
| C31 | N10 | C30 | 124.1° | 115.8° |
| H41 | N10 | C30 | 117.9° | 122.1° |
| C32 | C31 | C33 | 109.9° | 109.6° |
| C32 | C31 | H42 | 108.5° | 109.6° |
| C31 | C32 | O11 | 118.4° | 120.4° |
| C31 | C32 | N11 | 120.8° | 119.1° |
| C33 | C31 | H42 | 108.1° | 109.8° |
| C31 | C33 | C34 | 111.1° | 109.5° |
| C31 | C33 | H43 | 109.1° | 109.5° |
| C31 | C33 | H44 | 109.1° | 109.4° |
| O11 | C32 | N11 | 120.8° | 120.4° |
| C34 | C33 | H43 | 109.1° | 109.5° |
| C34 | C33 | H44 | 109.1° | 109.5° |
| C33 | C34 | O12 | 119.3° | 120.0° |
| C33 | C34 | O13 | 122.3° | 120.0° |
| H43 | C33 | H44 | 109.4° | 109.5° |
| O12 | C34 | O13 | 118.4° | 120.0° |
| C34 | O13 | H45 | 109.5° | 117.0° |
| C35 | N11 | H46 | 117.8° | 121.6° |
| N11 | C35 | C36 | 109.5° | 109.6° |
| N11 | C35 | C37 | 112.9° | 108.9° |
| N11 | C35 | H47 | 107.8° | 109.5° |
| C35 | N11 | C32 | 124.3° | 116.7° |
| H46 | N11 | C32 | 117.8° | 121.7° |
| C36 | C35 | C37 | 112.5° | 109.6° |
| C36 | C35 | H47 | 106.8° | 109.6° |
| C35 | C36 | H48 | 109.5° | 109.5° |
| C35 | C36 | H49 | 109.5° | 109.5° |
| C35 | C36 | H50 | 109.4° | 109.5° |
| C37 | C35 | H47 | 107.2° | 109.7° |
| C35 | C37 | O14 | 119.0° | 120.6° |
| C35 | C37 | N12 | 120.6° | 118.9° |
| H48 | C36 | H49 | 109.5° | 109.4° |
| H48 | C36 | H50 | 109.5° | 109.4° |
| H49 | C36 | H50 | 109.5° | 109.4° |
| O14 | C37 | N12 | 120.3° | 120.5° |
| C38 | N12 | H51 | 118.4° | 122.1° |
| N12 | C38 | C39 | 109.2° | 108.7° |
| N12 | C38 | C40 | 109.7° | 109.6° |
| N12 | C38 | H52 | 108.7° | 109.6° |
| C38 | N12 | C37 | 123.1° | 115.8° |
| H51 | N12 | C37 | 118.5° | 122.1° |
| C39 | C38 | C40 | 113.7° | 109.6° |
| C39 | C38 | H52 | 107.9° | 109.6° |
| C38 | C39 | O15 | 119.9° | 120.4° |
| C38 | C39 | N13 | 119.9° | 119.1° |
| C40 | C38 | H52 | 107.5° | 109.8° |
| C38 | C40 | C41 | 111.5° | 109.5° |
| C38 | C40 | H53 | 109.0° | 109.5° |
| C38 | C40 | H54 | 109.0° | 109.5° |
| O15 | C39 | N13 | 120.3° | 120.5° |
| C41 | C40 | H53 | 109.0° | 109.4° |
| C41 | C40 | H54 | 108.9° | 109.4° |
| C40 | C41 | O16 | 119.8° | 120.0° |
| C40 | C41 | O17 | 119.9° | 120.1° |
| H53 | C40 | H54 | 109.5° | 109.5° |
| O16 | C41 | O17 | 120.2° | 120.0° |
| C41 | O17 | H55 | 109.5° | 117.1° |
| C42 | N13 | H56 | 118.6° | 121.6° |
| N13 | C42 | C43 | 111.4° | 108.9° |
| N13 | C42 | H57 | 109.0° | 109.6° |
| N13 | C42 | H58 | 109.0° | 109.5° |
| C42 | N13 | C39 | 122.8° | 116.8° |
| H56 | N13 | C39 | 118.6° | 121.6° |
| C43 | C42 | H57 | 109.0° | 109.6° |
| C43 | C42 | H58 | 109.0° | 109.5° |
| C42 | C43 | O18 | 118.3° | 120.6° |
| C42 | C43 | N14 | 120.6° | 118.8° |
| H57 | C42 | H58 | 109.5° | 109.7° |
| O18 | C43 | N14 | 121.1° | 120.6° |
| C44 | N14 | H59 | 118.2° | 122.0° |
| N14 | C44 | C45 | 112.5° | 108.5° |
| N14 | C44 | C46 | 110.0° | 109.6° |
| N14 | C44 | H60 | 108.8° | 109.7° |
| C44 | N14 | C43 | 123.6° | 115.9° |
| H59 | N14 | C43 | 118.2° | 122.1° |
| C45 | C44 | C46 | 109.5° | 109.6° |
| C45 | C44 | H60 | 108.2° | 109.7° |
| C44 | C45 | O19 | 117.2° | 120.3° |
| C44 | C45 | N15 | 121.4° | 119.4° |
| C46 | C44 | H60 | 107.7° | 109.8° |
| C44 | C46 | O20 | 113.9° | 109.4° |
| C44 | C46 | H61 | 108.3° | 109.4° |
| C44 | C46 | H62 | 108.4° | 109.5° |
| O19 | C45 | N15 | 121.4° | 120.3° |
| O20 | C46 | H61 | 108.4° | 109.5° |
| O20 | C46 | H62 | 108.4° | 109.5° |
| C46 | O20 | H63 | 109.5° | 113.9° |
| H61 | C46 | H62 | 109.5° | 109.5° |
| C47 | N15 | H64 | 116.8° | 121.8° |
| N15 | C47 | C48 | 112.4° | 109.5° |
| N15 | C47 | C52 | 116.1° | 109.3° |
| N15 | C47 | H65 | 104.9° | 109.5° |
| C47 | N15 | C45 | 126.3° | 116.6° |
| H64 | N15 | C45 | 116.9° | 121.6° |
| C48 | C47 | C52 | 113.7° | 109.5° |
| C48 | C47 | H65 | 103.9° | 109.5° |
| C47 | C48 | C49 | 112.6° | 109.5° |
| C47 | C48 | C50 | 112.1° | 109.5° |
| C47 | C48 | H66 | 107.1° | 109.5° |
| C52 | C47 | H65 | 104.4° | 109.5° |
| C47 | C52 | O23 | 117.3° | 120.6° |
| C47 | C52 | N16 | 121.7° | 118.9° |
| C49 | C48 | C50 | 110.2° | 109.5° |
| C49 | C48 | H66 | 107.4° | 109.5° |
| C48 | C49 | H67 | 109.5° | 109.5° |
| C48 | C49 | H68 | 109.4° | 109.5° |
| C48 | C49 | H69 | 109.5° | 109.5° |
| C50 | C48 | H66 | 107.2° | 109.4° |
| C48 | C50 | C51 | 112.4° | 109.4° |
| C48 | C50 | H70 | 108.7° | 109.4° |
| C48 | C50 | H71 | 108.7° | 109.5° |
| H67 | C49 | H68 | 109.5° | 109.4° |
| H67 | C49 | H69 | 109.5° | 109.5° |
| H68 | C49 | H69 | 109.5° | 109.4° |
| C51 | C50 | H70 | 108.7° | 109.5° |
| C51 | C50 | H71 | 108.7° | 109.5° |
| C50 | C51 | O21 | 120.0° | 120.1° |
| C50 | C51 | O22 | 119.8° | 120.0° |
| H70 | C50 | H71 | 109.5° | 109.5° |
| O21 | C51 | O22 | 120.2° | 120.0° |
| C51 | O22 | H72 | 109.5° | 117.0° |
| O23 | C52 | N16 | 120.2° | 120.6° |
| C55 | C53 | O25 | 119.3° | 120.1° |
| C53 | C55 | N16 | 115.3° | 109.0° |
| C53 | C55 | C56 | 113.9° | 109.5° |
| C53 | C55 | H76 | 105.1° | 109.5° |
| C55 | C53 | O8 | 124.1° | 119.8° |
| O25 | C53 | O8 | 114.5° | 120.1° |
| C55 | N16 | H73 | 117.0° | 122.1° |
| N16 | C55 | C56 | 111.1° | 109.6° |
| N16 | C55 | H76 | 105.7° | 109.5° |
| C55 | N16 | C52 | 126.0° | 115.8° |
| H73 | N16 | C52 | 117.0° | 122.1° |
| C60 | C54 | O24 | 117.6° | 120.0° |
| C60 | C54 | C56 | 119.9° | 120.0° |
| C54 | C60 | C57 | 120.9° | 120.2° |
| C54 | C60 | C62 | 119.5° | 120.2° |
| O24 | C54 | C56 | 121.7° | 120.1° |
| C54 | C56 | C55 | 117.2° | 109.5° |
| C54 | C56 | H77 | 107.5° | 109.5° |
| C54 | C56 | H78 | 107.5° | 109.5° |
| C57 | N17 | H74 | 109.5° | 120.0° |
| C57 | N17 | H75 | 109.5° | 120.0° |
| N17 | C57 | C59 | 120.2° | 120.2° |
| N17 | C57 | C60 | 120.8° | 120.2° |
| H74 | N17 | H75 | 109.4° | 120.0° |
| C56 | C55 | H76 | 104.6° | 109.6° |
| C55 | C56 | H77 | 107.5° | 109.4° |
| C55 | C56 | H78 | 107.5° | 109.4° |
| H77 | C56 | H78 | 109.5° | 109.5° |
| C59 | C57 | C60 | 119.0° | 119.6° |
| C57 | C59 | C61 | 121.1° | 120.1° |
| C57 | C59 | H80 | 119.4° | 119.9° |
| C57 | C60 | C62 | 119.6° | 119.6° |
| C61 | C58 | C62 | 119.6° | 120.4° |
| C61 | C58 | H79 | 120.2° | 119.8° |
| C58 | C61 | C59 | 119.7° | 120.5° |
| C58 | C61 | H81 | 120.1° | 119.8° |
| C62 | C58 | H79 | 120.2° | 119.7° |
| C58 | C62 | C60 | 120.9° | 119.9° |
| C58 | C62 | H82 | 119.5° | 120.1° |
| C61 | C59 | H80 | 119.5° | 120.0° |
| C59 | C61 | H81 | 120.1° | 119.7° |
| C60 | C62 | H82 | 119.5° | 120.0° |
| O26 | C63 | C64 | 116.6° | 120.0° |
| O26 | C63 | N1 | 119.9° | 120.0° |
| C63 | C64 | C65 | 115.2° | 109.5° |
| C63 | C64 | H83 | 108.0° | 109.5° |
| C63 | C64 | H84 | 108.0° | 109.5° |
| C64 | C63 | N1 | 123.5° | 120.0° |
| C65 | C64 | H83 | 108.0° | 109.5° |
| C65 | C64 | H84 | 108.0° | 109.5° |
| C64 | C65 | C66 | 113.1° | 109.5° |
| C64 | C65 | H85 | 108.5° | 109.5° |
| C64 | C65 | H86 | 108.5° | 109.5° |
| H83 | C64 | H84 | 109.5° | 109.4° |
| C66 | C65 | H85 | 108.6° | 109.4° |
| C66 | C65 | H86 | 108.5° | 109.5° |
| C65 | C66 | C67 | 112.9° | 109.5° |
| C65 | C66 | H87 | 108.6° | 109.4° |
| C65 | C66 | H88 | 108.6° | 109.5° |
| H85 | C65 | H86 | 109.5° | 109.5° |
| C67 | C66 | H87 | 108.6° | 109.5° |
| C67 | C66 | H88 | 108.6° | 109.5° |
| C66 | C67 | C68 | 111.2° | 109.5° |
| C66 | C67 | H89 | 109.0° | 109.5° |
| C66 | C67 | H90 | 109.0° | 109.5° |
| H87 | C66 | H88 | 109.5° | 109.5° |
| C68 | C67 | H89 | 109.0° | 109.5° |
| C68 | C67 | H90 | 109.0° | 109.5° |
| C67 | C68 | C69 | 112.3° | 109.5° |
| C67 | C68 | H91 | 108.8° | 109.5° |
| C67 | C68 | H92 | 108.8° | 109.5° |
| H89 | C67 | H90 | 109.5° | 109.5° |
| C69 | C68 | H91 | 108.8° | 109.5° |
| C69 | C68 | H92 | 108.8° | 109.5° |
| C68 | C69 | C70 | 115.7° | 109.5° |
| C68 | C69 | H93 | 107.9° | 109.5° |
| C68 | C69 | H94 | 107.9° | 109.5° |
| H91 | C68 | H92 | 109.5° | 109.5° |
| C70 | C69 | H93 | 107.9° | 109.4° |
| C70 | C69 | H94 | 107.9° | 109.5° |
| C69 | C70 | C71 | 112.6° | 109.5° |
| C69 | C70 | H95 | 108.7° | 109.5° |
| C69 | C70 | H96 | 108.7° | 109.5° |
| H93 | C69 | H94 | 109.5° | 109.5° |
| C71 | C70 | H95 | 108.7° | 109.5° |
| C71 | C70 | H96 | 108.7° | 109.4° |
| C70 | C71 | C72 | 111.3° | 109.5° |
| C70 | C71 | H97 | 109.0° | 109.5° |
| C70 | C71 | H98 | 109.0° | 109.5° |
| H95 | C70 | H96 | 109.5° | 109.4° |
| C72 | C71 | H97 | 109.0° | 109.5° |
| C72 | C71 | H98 | 109.0° | 109.4° |
| C71 | C72 | H99 | 109.5° | 109.4° |
| C71 | C72 | H100 | 109.5° | 109.5° |
| C71 | C72 | H101 | 109.5° | 109.5° |
| H97 | C71 | H98 | 109.5° | 109.4° |
| H99 | C72 | H100 | 109.4° | 109.5° |
| H99 | C72 | H101 | 109.5° | 109.5° |
| H100 | C72 | H101 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C63 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 124.2° | 120.0° |
| N1 | C1 | C2 | H2 | 118.5° | 120.0° |
| N1 | C1 | C3 | H2 | 118.9° | 120.0° |
| N1 | C1 | C2 | O1 | 35.5° | 0.0° |
| N1 | C1 | C3 | C4 | 53.6° | 65.0° |
| N1 | C1 | C3 | H3 | 174.1° | 55.0° |
| N1 | C1 | C3 | H4 | 66.9° | 175.0° |
| C1 | N1 | C63 | O26 | 3.2° | 0.0° |
| C1 | N1 | C63 | C64 | 175.5° | 180.0° |
| N1 | C1 | C2 | N3 | 144.1° | 180.0° |
| H1 | N1 | C1 | C2 | 28.0° | 25.0° |
| H1 | N1 | C1 | C3 | 95.6° | 95.0° |
| H1 | N1 | C1 | H2 | 146.1° | 145.0° |
| H1 | N1 | C63 | O26 | 176.9° | 179.7° |
| H1 | N1 | C63 | C64 | 4.5° | 0.3° |
| C2 | C1 | C3 | H2 | 117.5° | 120.0° |
| C1 | C2 | O1 | N3 | 179.5° | 180.0° |
| C2 | C1 | C3 | C4 | 70.0° | 175.0° |
| C2 | C1 | C3 | H3 | 50.5° | 65.0° |
| C2 | C1 | C3 | H4 | 169.6° | 55.0° |
| C1 | C2 | N3 | C12 | 179.5° | 175.0° |
| C1 | C2 | N3 | H11 | 0.5° | 5.0° |
| C2 | C1 | N1 | C63 | 152.0° | 154.7° |
| C3 | C1 | C2 | O1 | 88.8° | 120.0° |
| C1 | C3 | C4 | H3 | 120.4° | 120.0° |
| C1 | C3 | C4 | H4 | 120.5° | 120.1° |
| C1 | C3 | H3 | H4 | 118.6° | 120.0° |
| C1 | C3 | C4 | C5 | 83.5° | 94.9° |
| C1 | C3 | C4 | C6 | 89.9° | 84.7° |
| C3 | C1 | C2 | N3 | 91.7° | 60.0° |
| C3 | C1 | N1 | C63 | 84.4° | 85.3° |
| H2 | C1 | C2 | O1 | 154.0° | 120.0° |
| H2 | C1 | C3 | C4 | 172.5° | 55.0° |
| H2 | C1 | C3 | H3 | 67.0° | 175.0° |
| H2 | C1 | C3 | H4 | 52.1° | 65.0° |
| H2 | C1 | C2 | N3 | 25.5° | 60.0° |
| H2 | C1 | N1 | C63 | 33.9° | 34.7° |
| O1 | C2 | N3 | C12 | 0.0° | 5.0° |
| O1 | C2 | N3 | H11 | 180.0° | 175.0° |
| C4 | C3 | H3 | H4 | 118.6° | 119.9° |
| C3 | C4 | C5 | C6 | 174.6° | 179.7° |
| C3 | C4 | C5 | N2 | 174.8° | 180.0° |
| C3 | C4 | C5 | H5 | 5.2° | 0.1° |
| C3 | C4 | C6 | C7 | 174.7° | 180.0° |
| C3 | C4 | C6 | C8 | 4.8° | 0.1° |
| H3 | C3 | C4 | C5 | 36.9° | 145.0° |
| H3 | C3 | C4 | C6 | 149.6° | 35.4° |
| H4 | C3 | C4 | C5 | 156.0° | 25.1° |
| H4 | C3 | C4 | C6 | 30.5° | 155.3° |
| C4 | C5 | N2 | H5 | 180.0° | 179.9° |
| C5 | C4 | C6 | C7 | 0.1° | 0.3° |
| C5 | C4 | C6 | C8 | 179.4° | 179.8° |
| C4 | C5 | N2 | C7 | 0.2° | 0.2° |
| C4 | C5 | N2 | H6 | 179.8° | 180.0° |
| C6 | C4 | C5 | N2 | 0.2° | 0.3° |
| C6 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C6 | C7 | C8 | 179.6° | 179.9° |
| C4 | C6 | C7 | N2 | 0.0° | 0.2° |
| C4 | C6 | C7 | C9 | 178.9° | 180.0° |
| C4 | C6 | C8 | C10 | 179.0° | 179.9° |
| C4 | C6 | C8 | H7 | 1.0° | 0.1° |
| C5 | N2 | C7 | C6 | 0.1° | 0.0° |
| C5 | N2 | C7 | H6 | 180.0° | 179.8° |
| C5 | N2 | C7 | C9 | 178.6° | 179.8° |
| H5 | C5 | N2 | C7 | 179.8° | 179.9° |
| H5 | C5 | N2 | H6 | 0.2° | 0.1° |
| C6 | C7 | N2 | C9 | 178.7° | 179.8° |
| C6 | C7 | N2 | H6 | 179.9° | 179.8° |
| C7 | C6 | C8 | C10 | 0.5° | 0.0° |
| C7 | C6 | C8 | H7 | 179.5° | 180.0° |
| C6 | C7 | C9 | C11 | 0.4° | 0.1° |
| C6 | C7 | C9 | H8 | 179.5° | 180.0° |
| C8 | C6 | C7 | N2 | 179.6° | 179.9° |
| C8 | C6 | C7 | C9 | 0.7° | 0.1° |
| C6 | C8 | C10 | H7 | 180.0° | 179.9° |
| C6 | C8 | C10 | C11 | 0.1° | 0.1° |
| C6 | C8 | C10 | H9 | 179.9° | 180.0° |
| N2 | C7 | C9 | C11 | 179.1° | 179.8° |
| N2 | C7 | C9 | H8 | 0.9° | 0.3° |
| H6 | N2 | C7 | C9 | 1.4° | 0.1° |
| C7 | C9 | C11 | H8 | 180.0° | 179.9° |
| C7 | C9 | C11 | C10 | 0.0° | 0.0° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C9 | 0.2° | 0.1° |
| C8 | C10 | C11 | H9 | 180.0° | 179.9° |
| C8 | C10 | C11 | H10 | 179.9° | 179.9° |
| H7 | C8 | C10 | C11 | 179.9° | 179.9° |
| H7 | C8 | C10 | H9 | 0.1° | 0.0° |
| C9 | C11 | C10 | H10 | 180.0° | 180.0° |
| C9 | C11 | C10 | H9 | 179.8° | 180.0° |
| H8 | C9 | C11 | C10 | 180.0° | 179.9° |
| H8 | C9 | C11 | H10 | 0.1° | 0.1° |
| H9 | C10 | C11 | H10 | 0.2° | 0.0° |
| C12 | N3 | H11 | C2 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 123.1° | 120.0° |
| N3 | C12 | C13 | H12 | 119.1° | 120.0° |
| N3 | C12 | C14 | H12 | 118.1° | 120.1° |
| N3 | C12 | C13 | O2 | 117.9° | 0.0° |
| N3 | C12 | C14 | C15 | 65.0° | 64.6° |
| N3 | C12 | C14 | H13 | 55.3° | 55.4° |
| N3 | C12 | C14 | H14 | 174.7° | 175.4° |
| N3 | C12 | C13 | N5 | 65.3° | 179.9° |
| H11 | N3 | C12 | C13 | 129.9° | 98.5° |
| H11 | N3 | C12 | C14 | 106.1° | 21.5° |
| H11 | N3 | C12 | H12 | 11.1° | 141.6° |
| C13 | C12 | C14 | H12 | 118.3° | 119.9° |
| C12 | C13 | O2 | N5 | 176.7° | 179.9° |
| C13 | C12 | C14 | C15 | 171.4° | 175.4° |
| C13 | C12 | C14 | H13 | 68.3° | 64.5° |
| C13 | C12 | C14 | H14 | 51.1° | 55.5° |
| C12 | C13 | N5 | C16 | 168.5° | 175.0° |
| C12 | C13 | N5 | H17 | 11.4° | 5.1° |
| C13 | C12 | N3 | C2 | 50.2° | 81.6° |
| C14 | C12 | C13 | O2 | 5.1° | 120.0° |
| C12 | C14 | C15 | H13 | 120.3° | 120.0° |
| C12 | C14 | C15 | H14 | 120.3° | 120.0° |
| C12 | C14 | H13 | H14 | 119.0° | 120.0° |
| C12 | C14 | C15 | O3 | 82.7° | 4.6° |
| C12 | C14 | C15 | N4 | 100.4° | 175.4° |
| C14 | C12 | N3 | C2 | 73.9° | 158.4° |
| C14 | C12 | C13 | N5 | 171.6° | 59.9° |
| H12 | C12 | C13 | O2 | 123.0° | 120.1° |
| H12 | C12 | C14 | C15 | 53.1° | 55.5° |
| H12 | C12 | C14 | H13 | 173.4° | 175.5° |
| H12 | C12 | C14 | H14 | 67.2° | 64.5° |
| H12 | C12 | N3 | C2 | 168.9° | 38.4° |
| H12 | C12 | C13 | N5 | 53.8° | 60.0° |
| O2 | C13 | N5 | C16 | 8.2° | 4.9° |
| O2 | C13 | N5 | H17 | 171.8° | 175.0° |
| C15 | C14 | H13 | H14 | 119.0° | 120.0° |
| C14 | C15 | O3 | N4 | 177.0° | 180.0° |
| C14 | C15 | N4 | H15 | 176.9° | 0.0° |
| C14 | C15 | N4 | H16 | 3.1° | 180.0° |
| H13 | C14 | C15 | O3 | 37.6° | 115.4° |
| H13 | C14 | C15 | N4 | 139.3° | 64.6° |
| H14 | C14 | C15 | O3 | 157.0° | 124.6° |
| H14 | C14 | C15 | N4 | 19.9° | 55.4° |
| O3 | C15 | N4 | H15 | 0.0° | 180.0° |
| O3 | C15 | N4 | H16 | 180.0° | 0.0° |
| C15 | N4 | H15 | H16 | 180.0° | 180.0° |
| C16 | N5 | H17 | C13 | 180.0° | 179.9° |
| N5 | C16 | C17 | C18 | 121.6° | 120.0° |
| N5 | C16 | C17 | H18 | 119.1° | 120.1° |
| N5 | C16 | C18 | H18 | 119.3° | 120.0° |
| N5 | C16 | C17 | O4 | 131.1° | 0.0° |
| N5 | C16 | C18 | C19 | 65.8° | 64.6° |
| N5 | C16 | C18 | H19 | 54.5° | 55.5° |
| N5 | C16 | C18 | H20 | 173.9° | 175.5° |
| N5 | C16 | C17 | N6 | 38.8° | 180.0° |
| H17 | N5 | C16 | C17 | 107.6° | 98.5° |
| H17 | N5 | C16 | C18 | 14.9° | 21.5° |
| H17 | N5 | C16 | H18 | 133.5° | 141.5° |
| C17 | C16 | C18 | H18 | 119.8° | 120.0° |
| C16 | C17 | O4 | N6 | 169.8° | 180.0° |
| C17 | C16 | C18 | C19 | 173.2° | 175.5° |
| C17 | C16 | C18 | H19 | 66.5° | 64.5° |
| C17 | C16 | C18 | H20 | 52.9° | 55.5° |
| C16 | C17 | N6 | C20 | 161.9° | 180.0° |
| C16 | C17 | N6 | H22 | 18.1° | 0.1° |
| C17 | C16 | N5 | C13 | 72.4° | 81.6° |
| C18 | C16 | C17 | O4 | 107.4° | 120.0° |
| C16 | C18 | C19 | H19 | 120.3° | 120.0° |
| C16 | C18 | C19 | H20 | 120.3° | 120.0° |
| C16 | C18 | H19 | H20 | 119.0° | 120.0° |
| C16 | C18 | C19 | O5 | 70.2° | 4.6° |
| C16 | C18 | C19 | O6 | 111.4° | 175.4° |
| C18 | C16 | N5 | C13 | 165.2° | 158.4° |
| C18 | C16 | C17 | N6 | 82.8° | 60.0° |
| H18 | C16 | C17 | O4 | 11.9° | 120.0° |
| H18 | C16 | C18 | C19 | 53.5° | 55.5° |
| H18 | C16 | C18 | H19 | 173.8° | 175.5° |
| H18 | C16 | C18 | H20 | 66.9° | 64.5° |
| H18 | C16 | N5 | C13 | 46.5° | 38.4° |
| H18 | C16 | C17 | N6 | 157.9° | 59.9° |
| O4 | C17 | N6 | C20 | 7.6° | 0.0° |
| O4 | C17 | N6 | H22 | 172.4° | 180.0° |
| C19 | C18 | H19 | H20 | 119.0° | 120.0° |
| C18 | C19 | O5 | O6 | 178.5° | 179.9° |
| C18 | C19 | O6 | H21 | 178.5° | 180.0° |
| H19 | C18 | C19 | O5 | 50.2° | 115.4° |
| H19 | C18 | C19 | O6 | 128.3° | 64.6° |
| H20 | C18 | C19 | O5 | 169.5° | 124.6° |
| H20 | C18 | C19 | O6 | 8.9° | 55.4° |
| O5 | C19 | O6 | H21 | 0.0° | 0.0° |
| C20 | N6 | H22 | C17 | 180.0° | 179.9° |
| N6 | C20 | C21 | C22 | 122.0° | 119.9° |
| N6 | C20 | C21 | H23 | 120.3° | 120.0° |
| N6 | C20 | C22 | H23 | 120.5° | 120.1° |
| N6 | C20 | C21 | O7 | 31.6° | 59.6° |
| N6 | C20 | C22 | O8 | 46.6° | 33.3° |
| N6 | C20 | C22 | C23 | 73.1° | 153.5° |
| N6 | C20 | C22 | H24 | 168.0° | 86.8° |
| N6 | C20 | C21 | N7 | 154.4° | 120.5° |
| H22 | N6 | C20 | C21 | 111.5° | 94.9° |
| H22 | N6 | C20 | C22 | 8.9° | 24.9° |
| H22 | N6 | C20 | H23 | 128.6° | 145.0° |
| C21 | C20 | C22 | H23 | 118.0° | 120.0° |
| C20 | C21 | O7 | N7 | 173.9° | 180.0° |
| C21 | C20 | C22 | O8 | 75.0° | 153.3° |
| C21 | C20 | C22 | C23 | 165.3° | 86.6° |
| C21 | C20 | C22 | H24 | 46.5° | 33.1° |
| C20 | C21 | N7 | C24 | 160.0° | 178.5° |
| C20 | C21 | N7 | H28 | 20.0° | 1.5° |
| C21 | C20 | N6 | C17 | 68.6° | 85.0° |
| C22 | C20 | C21 | O7 | 90.5° | 60.4° |
| C20 | C22 | O8 | C23 | 121.6° | 120.1° |
| C20 | C22 | O8 | H24 | 120.1° | 120.2° |
| C20 | C22 | C23 | H24 | 118.8° | 119.8° |
| C20 | C22 | C23 | H25 | 180.0° | 60.0° |
| C20 | C22 | C23 | H26 | 60.0° | 180.0° |
| C20 | C22 | C23 | H27 | 60.0° | 60.0° |
| C20 | C22 | O8 | C53 | 113.5° | 87.2° |
| C22 | C20 | N6 | C17 | 171.1° | 155.2° |
| C22 | C20 | C21 | N7 | 83.5° | 119.6° |
| H23 | C20 | C21 | O7 | 151.9° | 179.6° |
| H23 | C20 | C22 | O8 | 167.1° | 86.7° |
| H23 | C20 | C22 | C23 | 47.4° | 33.4° |
| H23 | C20 | C22 | H24 | 71.5° | 153.1° |
| H23 | C20 | N6 | C17 | 51.3° | 35.1° |
| H23 | C20 | C21 | N7 | 34.1° | 0.4° |
| O7 | C21 | N7 | C24 | 13.8° | 1.4° |
| O7 | C21 | N7 | H28 | 166.3° | 178.5° |
| O8 | C22 | C23 | H24 | 119.5° | 119.8° |
| O8 | C22 | C23 | H25 | 58.3° | 60.4° |
| O8 | C22 | C23 | H26 | 178.3° | 59.6° |
| O8 | C22 | C23 | H27 | 61.7° | 179.6° |
| C22 | O8 | C53 | C55 | 26.6° | 176.5° |
| C22 | O8 | C53 | O25 | 170.3° | 3.5° |
| C22 | C23 | H25 | H26 | 120.0° | 120.0° |
| C22 | C23 | H25 | H27 | 120.0° | 120.0° |
| C22 | C23 | H26 | H27 | 120.0° | 120.0° |
| C23 | C22 | O8 | C53 | 124.9° | 152.6° |
| H24 | C22 | C23 | H25 | 61.2° | 179.8° |
| H24 | C22 | C23 | H26 | 58.8° | 60.2° |
| H24 | C22 | C23 | H27 | 178.7° | 59.8° |
| H24 | C22 | O8 | C53 | 6.7° | 32.9° |
| H25 | C23 | H26 | H27 | 120.0° | 120.0° |
| C24 | N7 | H28 | C21 | 180.0° | 180.0° |
| N7 | C24 | C25 | H29 | 121.0° | 119.8° |
| N7 | C24 | C25 | H30 | 121.0° | 119.7° |
| N7 | C24 | H29 | H30 | 116.8° | 120.2° |
| N7 | C24 | C25 | O9 | 103.4° | 33.2° |
| N7 | C24 | C25 | N8 | 88.3° | 146.7° |
| H28 | N7 | C24 | C25 | 122.7° | 81.1° |
| H28 | N7 | C24 | H29 | 1.8° | 38.7° |
| H28 | N7 | C24 | H30 | 116.2° | 159.1° |
| C25 | C24 | H29 | H30 | 116.8° | 120.4° |
| C24 | C25 | O9 | N8 | 168.0° | 180.0° |
| C24 | C25 | N8 | C26 | 160.9° | 179.8° |
| C24 | C25 | N8 | H31 | 19.1° | 0.1° |
| C25 | C24 | N7 | C21 | 57.3° | 98.9° |
| H29 | C24 | C25 | O9 | 17.6° | 86.6° |
| H29 | C24 | C25 | N8 | 150.7° | 93.5° |
| H29 | C24 | N7 | C21 | 178.3° | 141.3° |
| H30 | C24 | C25 | O9 | 135.6° | 153.0° |
| H30 | C24 | C25 | N8 | 32.7° | 27.0° |
| H30 | C24 | N7 | C21 | 63.7° | 20.9° |
| O9 | C25 | N8 | C26 | 6.9° | 0.2° |
| O9 | C25 | N8 | H31 | 173.1° | 179.9° |
| C26 | N8 | H31 | C25 | 180.0° | 179.9° |
| N8 | C26 | C27 | C30 | 126.7° | 119.4° |
| N8 | C26 | C27 | H32 | 117.6° | 120.2° |
| N8 | C26 | C30 | H32 | 114.5° | 119.9° |
| N8 | C26 | C27 | C28 | 54.5° | 65.0° |
| N8 | C26 | C27 | H33 | 65.9° | 55.0° |
| N8 | C26 | C27 | H34 | 175.0° | 175.0° |
| N8 | C26 | C30 | O10 | 138.6° | 19.7° |
| N8 | C26 | C30 | N10 | 44.6° | 160.3° |
| H31 | N8 | C26 | C27 | 129.2° | 94.4° |
| H31 | N8 | C26 | C30 | 102.0° | 25.4° |
| H31 | N8 | C26 | H32 | 12.1° | 145.4° |
| C27 | C26 | C30 | H32 | 115.4° | 120.3° |
| C26 | C27 | C28 | H33 | 120.4° | 120.0° |
| C26 | C27 | C28 | H34 | 120.4° | 120.0° |
| C26 | C27 | H33 | H34 | 118.7° | 120.0° |
| C26 | C27 | C28 | C29 | 177.6° | NaN° |
| C26 | C27 | C28 | H35 | 57.1° | 60.0° |
| C26 | C27 | C28 | H36 | 61.9° | 60.0° |
| C27 | C26 | C30 | O10 | 8.6° | 100.1° |
| C27 | C26 | N8 | C25 | 50.8° | 85.5° |
| C27 | C26 | C30 | N10 | 174.6° | 79.9° |
| C30 | C26 | C27 | C28 | 178.8° | 175.6° |
| C30 | C26 | C27 | H33 | 60.8° | 64.4° |
| C30 | C26 | C27 | H34 | 58.4° | 55.6° |
| C26 | C30 | O10 | N10 | 176.8° | 180.0° |
| C26 | C30 | N10 | C31 | 177.8° | 179.9° |
| C26 | C30 | N10 | H41 | 2.2° | 0.0° |
| C30 | C26 | N8 | C25 | 78.0° | 154.7° |
| H32 | C26 | C27 | C28 | 63.1° | 55.2° |
| H32 | C26 | C27 | H33 | 176.5° | 175.2° |
| H32 | C26 | C27 | H34 | 57.3° | 64.8° |
| H32 | C26 | C30 | O10 | 106.9° | 139.6° |
| H32 | C26 | N8 | C25 | 167.9° | 34.7° |
| H32 | C26 | C30 | N10 | 69.9° | 40.4° |
| C28 | C27 | H33 | H34 | 118.7° | 120.0° |
| C27 | C28 | C29 | H35 | 120.5° | 120.0° |
| C27 | C28 | C29 | H36 | 120.5° | 120.0° |
| C27 | C28 | H35 | H36 | 118.4° | 120.0° |
| C27 | C28 | C29 | N9 | 71.0° | 180.0° |
| C27 | C28 | C29 | H37 | 168.4° | 60.0° |
| C27 | C28 | C29 | H38 | 49.5° | 60.0° |
| H33 | C27 | C28 | C29 | 62.0° | 60.0° |
| H33 | C27 | C28 | H35 | 177.5° | 179.9° |
| H33 | C27 | C28 | H36 | 58.5° | 60.0° |
| H34 | C27 | C28 | C29 | 57.2° | 60.0° |
| H34 | C27 | C28 | H35 | 63.3° | 60.0° |
| H34 | C27 | C28 | H36 | 177.7° | 180.0° |
| C29 | C28 | H35 | H36 | 118.4° | 120.0° |
| C28 | C29 | N9 | H37 | 120.6° | 120.0° |
| C28 | C29 | N9 | H38 | 120.5° | 120.0° |
| C28 | C29 | H37 | H38 | 118.3° | 120.0° |
| C28 | C29 | N9 | H39 | 180.0° | 56.1° |
| C28 | C29 | N9 | H40 | 60.0° | 180.0° |
| H35 | C28 | C29 | N9 | 49.5° | 60.0° |
| H35 | C28 | C29 | H37 | 71.0° | 179.9° |
| H35 | C28 | C29 | H38 | 170.1° | 60.0° |
| H36 | C28 | C29 | N9 | 168.4° | 60.0° |
| H36 | C28 | C29 | H37 | 47.9° | 60.0° |
| H36 | C28 | C29 | H38 | 71.0° | 180.0° |
| N9 | C29 | H37 | H38 | 118.4° | 120.0° |
| C29 | N9 | H39 | H40 | 120.0° | 123.9° |
| H37 | C29 | N9 | H39 | 59.5° | 63.9° |
| H37 | C29 | N9 | H40 | 179.5° | 60.0° |
| H38 | C29 | N9 | H39 | 59.5° | 176.1° |
| H38 | C29 | N9 | H40 | 60.5° | 60.0° |
| O10 | C30 | N10 | C31 | 1.0° | 0.0° |
| O10 | C30 | N10 | H41 | 179.0° | 180.0° |
| C31 | N10 | H41 | C30 | 180.0° | 180.0° |
| N10 | C31 | C32 | C33 | 122.8° | 119.7° |
| N10 | C31 | C32 | H42 | 119.1° | 119.7° |
| N10 | C31 | C33 | H42 | 120.3° | 120.5° |
| N10 | C31 | C32 | O11 | 46.2° | 37.3° |
| N10 | C31 | C33 | C34 | 165.7° | 52.2° |
| N10 | C31 | C33 | H43 | 45.4° | 172.2° |
| N10 | C31 | C33 | H44 | 74.1° | 67.8° |
| N10 | C31 | C32 | N11 | 133.4° | 142.7° |
| H41 | N10 | C31 | C32 | 13.6° | 38.5° |
| H41 | N10 | C31 | C33 | 108.2° | 158.2° |
| H41 | N10 | C31 | H42 | 132.2° | 81.2° |
| C32 | C31 | C33 | H42 | 118.3° | 120.4° |
| C31 | C32 | O11 | N11 | 179.6° | 180.0° |
| C32 | C31 | C33 | C34 | 72.9° | 66.9° |
| C32 | C31 | C33 | H43 | 166.8° | 53.1° |
| C32 | C31 | C33 | H44 | 47.3° | 173.1° |
| C31 | C32 | N11 | C35 | 175.5° | 179.9° |
| C31 | C32 | N11 | H46 | 4.4° | 0.0° |
| C32 | C31 | N10 | C30 | 166.5° | 141.5° |
| C33 | C31 | C32 | O11 | 76.6° | 157.0° |
| C31 | C33 | C34 | H43 | 120.3° | 120.1° |
| C31 | C33 | C34 | H44 | 120.3° | 119.9° |
| C31 | C33 | H43 | H44 | 119.3° | 120.0° |
| C31 | C33 | C34 | O12 | 64.2° | 6.5° |
| C31 | C33 | C34 | O13 | 116.7° | 173.5° |
| C33 | C31 | N10 | C30 | 71.8° | 21.8° |
| C33 | C31 | C32 | N11 | 103.8° | 23.0° |
| H42 | C31 | C32 | O11 | 165.3° | 82.5° |
| H42 | C31 | C33 | C34 | 45.4° | 172.7° |
| H42 | C31 | C33 | H43 | 74.9° | 67.3° |
| H42 | C31 | C33 | H44 | 165.7° | 52.7° |
| H42 | C31 | N10 | C30 | 47.8° | 98.8° |
| H42 | C31 | C32 | N11 | 14.2° | 97.5° |
| O11 | C32 | N11 | C35 | 4.0° | 0.1° |
| O11 | C32 | N11 | H46 | 176.0° | 180.0° |
| C34 | C33 | H43 | H44 | 119.3° | 120.0° |
| C33 | C34 | O12 | O13 | 179.1° | 180.0° |
| C33 | C34 | O13 | H45 | 179.1° | 180.0° |
| H43 | C33 | C34 | O12 | 56.0° | 113.6° |
| H43 | C33 | C34 | O13 | 123.1° | 66.4° |
| H44 | C33 | C34 | O12 | 175.5° | 126.4° |
| H44 | C33 | C34 | O13 | 3.6° | 53.6° |
| O12 | C34 | O13 | H45 | 0.0° | 0.0° |
| C35 | N11 | H46 | C32 | 180.0° | 179.9° |
| N11 | C35 | C36 | C37 | 126.3° | 119.4° |
| N11 | C35 | C36 | H47 | 116.4° | 120.2° |
| N11 | C35 | C37 | H47 | 118.5° | 119.8° |
| N11 | C35 | C36 | H48 | 180.0° | 79.7° |
| N11 | C35 | C36 | H49 | 60.0° | 160.3° |
| N11 | C35 | C36 | H50 | 60.0° | 40.3° |
| N11 | C35 | C37 | O14 | 137.4° | 28.8° |
| N11 | C35 | C37 | N12 | 41.5° | 151.2° |
| H46 | N11 | C35 | C36 | 104.2° | 147.8° |
| H46 | N11 | C35 | C37 | 129.8° | 27.9° |
| H46 | N11 | C35 | H47 | 11.6° | 92.0° |
| C36 | C35 | C37 | H47 | 117.0° | 120.3° |
| C35 | C36 | H48 | H49 | 120.0° | 120.0° |
| C35 | C36 | H48 | H50 | 120.0° | 120.1° |
| C35 | C36 | H49 | H50 | 120.0° | 120.1° |
| C36 | C35 | C37 | O14 | 13.0° | 148.6° |
| C36 | C35 | N11 | C32 | 75.8° | 32.1° |
| C36 | C35 | C37 | N12 | 165.9° | 31.3° |
| C37 | C35 | C36 | H48 | 53.7° | 160.9° |
| C37 | C35 | C36 | H49 | 66.3° | 40.9° |
| C37 | C35 | C36 | H50 | 173.7° | 79.1° |
| C35 | C37 | O14 | N12 | 178.9° | 179.9° |
| C35 | C37 | N12 | C38 | 176.9° | 179.9° |
| C35 | C37 | N12 | H51 | 3.0° | 0.2° |
| C37 | C35 | N11 | C32 | 50.2° | 152.0° |
| H47 | C35 | C36 | H48 | 63.6° | 40.5° |
| H47 | C35 | C36 | H49 | 176.4° | 79.5° |
| H47 | C35 | C36 | H50 | 56.4° | 160.5° |
| H47 | C35 | C37 | O14 | 104.0° | 91.0° |
| H47 | C35 | N11 | C32 | 168.4° | 88.1° |
| H47 | C35 | C37 | N12 | 77.1° | 89.0° |
| H48 | C36 | H49 | H50 | 120.0° | 119.9° |
| O14 | C37 | N12 | C38 | 1.9° | 0.2° |
| O14 | C37 | N12 | H51 | 178.1° | 179.8° |
| C38 | N12 | H51 | C37 | 180.0° | 180.0° |
| N12 | C38 | C39 | C40 | 122.9° | 119.8° |
| N12 | C38 | C39 | H52 | 118.0° | 119.7° |
| N12 | C38 | C40 | H52 | 118.0° | 120.4° |
| N12 | C38 | C39 | O15 | 107.1° | 25.4° |
| N12 | C38 | C40 | C41 | 172.5° | 53.8° |
| N12 | C38 | C40 | H53 | 52.2° | 173.8° |
| N12 | C38 | C40 | H54 | 67.2° | 66.2° |
| N12 | C38 | C39 | N13 | 72.7° | 154.6° |
| H51 | N12 | C38 | C39 | 45.5° | 37.1° |
| H51 | N12 | C38 | C40 | 79.8° | 156.9° |
| H51 | N12 | C38 | H52 | 162.9° | 82.6° |
| C39 | C38 | C40 | H52 | 119.4° | 120.4° |
| C38 | C39 | O15 | N13 | 179.7° | 180.0° |
| C39 | C38 | C40 | C41 | 64.9° | 65.4° |
| C39 | C38 | C40 | H53 | 174.8° | 54.6° |
| C39 | C38 | C40 | H54 | 55.4° | 174.6° |
| C38 | C39 | N13 | C42 | 178.9° | 179.6° |
| C38 | C39 | N13 | H56 | 1.1° | 0.4° |
| C39 | C38 | N12 | C37 | 134.5° | 142.8° |
| C40 | C38 | C39 | O15 | 15.8° | 145.2° |
| C38 | C40 | C41 | H53 | 120.3° | 120.0° |
| C38 | C40 | C41 | H54 | 120.3° | 120.0° |
| C38 | C40 | H53 | H54 | 119.1° | 120.0° |
| C38 | C40 | C41 | O16 | 63.6° | 6.4° |
| C38 | C40 | C41 | O17 | 116.6° | 173.5° |
| C40 | C38 | N12 | C37 | 100.2° | 23.1° |
| C40 | C38 | C39 | N13 | 164.5° | 34.8° |
| H52 | C38 | C39 | O15 | 135.0° | 94.3° |
| H52 | C38 | C40 | C41 | 54.5° | 174.2° |
| H52 | C38 | C40 | H53 | 65.8° | 65.8° |
| H52 | C38 | C40 | H54 | 174.8° | 54.2° |
| H52 | C38 | N12 | C37 | 17.1° | 97.4° |
| H52 | C38 | C39 | N13 | 45.3° | 85.7° |
| O15 | C39 | N13 | C42 | 0.9° | 0.3° |
| O15 | C39 | N13 | H56 | 179.1° | 179.7° |
| C41 | C40 | H53 | H54 | 119.0° | 119.9° |
| C40 | C41 | O16 | O17 | 179.8° | 179.9° |
| C40 | C41 | O17 | H55 | 179.8° | 180.0° |
| H53 | C40 | C41 | O16 | 56.7° | 113.6° |
| H53 | C40 | C41 | O17 | 123.0° | 66.4° |
| H54 | C40 | C41 | O16 | 176.1° | 126.4° |
| H54 | C40 | C41 | O17 | 3.7° | 53.5° |
| O16 | C41 | O17 | H55 | 0.0° | 0.1° |
| C42 | N13 | H56 | C39 | 180.0° | 180.0° |
| N13 | C42 | C43 | H57 | 120.3° | 119.9° |
| N13 | C42 | C43 | H58 | 120.3° | 119.7° |
| N13 | C42 | H57 | H58 | 119.2° | 120.2° |
| N13 | C42 | C43 | O18 | 74.4° | 17.8° |
| N13 | C42 | C43 | N14 | 108.9° | 162.1° |
| H56 | N13 | C42 | C43 | 11.3° | 41.1° |
| H56 | N13 | C42 | H57 | 131.5° | 161.0° |
| H56 | N13 | C42 | H58 | 109.0° | 78.6° |
| C43 | C42 | H57 | H58 | 119.1° | 120.3° |
| C42 | C43 | O18 | N14 | 176.8° | 179.9° |
| C42 | C43 | N14 | C44 | 177.6° | 179.6° |
| C42 | C43 | N14 | H59 | 2.4° | 0.4° |
| C43 | C42 | N13 | C39 | 168.7° | 138.9° |
| H57 | C42 | C43 | O18 | 165.4° | 137.7° |
| H57 | C42 | C43 | N14 | 11.4° | 42.2° |
| H57 | C42 | N13 | C39 | 48.5° | 19.0° |
| H58 | C42 | C43 | O18 | 45.9° | 101.9° |
| H58 | C42 | C43 | N14 | 130.9° | 78.2° |
| H58 | C42 | N13 | C39 | 71.0° | 101.4° |
| O18 | C43 | N14 | C44 | 0.9° | 0.3° |
| O18 | C43 | N14 | H59 | 179.1° | 179.7° |
| C44 | N14 | H59 | C43 | 180.0° | 180.0° |
| N14 | C44 | C45 | C46 | 122.6° | 119.7° |
| N14 | C44 | C45 | H60 | 120.2° | 119.7° |
| N14 | C44 | C46 | H60 | 118.5° | 120.5° |
| N14 | C44 | C45 | O19 | 149.8° | 39.0° |
| N14 | C44 | C46 | O20 | 179.6° | 61.3° |
| N14 | C44 | C46 | H61 | 59.8° | 178.7° |
| N14 | C44 | C46 | H62 | 58.9° | 58.7° |
| N14 | C44 | C45 | N15 | 30.3° | 141.1° |
| H59 | N14 | C44 | C45 | 100.9° | 37.1° |
| H59 | N14 | C44 | C46 | 21.4° | 82.6° |
| H59 | N14 | C44 | H60 | 139.2° | 156.8° |
| C45 | C44 | C46 | H60 | 117.5° | 120.5° |
| C44 | C45 | O19 | N15 | 179.8° | 180.0° |
| C45 | C44 | C46 | O20 | 56.4° | 179.7° |
| C45 | C44 | C46 | H61 | 64.3° | 59.8° |
| C45 | C44 | C46 | H62 | 177.0° | 60.3° |
| C44 | C45 | N15 | C47 | 175.6° | 178.9° |
| C44 | C45 | N15 | H64 | 4.4° | 1.0° |
| C45 | C44 | N14 | C43 | 79.1° | 142.9° |
| C46 | C44 | C45 | O19 | 87.6° | 80.7° |
| C44 | C46 | O20 | H61 | 120.6° | 119.9° |
| C44 | C46 | O20 | H62 | 120.6° | 120.0° |
| C44 | C46 | H61 | H62 | 118.0° | 120.0° |
| C44 | C46 | O20 | H63 | 180.0° | 180.0° |
| C46 | C44 | N14 | C43 | 158.6° | 97.4° |
| C46 | C44 | C45 | N15 | 92.3° | 99.3° |
| H60 | C44 | C45 | O19 | 29.6° | 158.7° |
| H60 | C44 | C46 | O20 | 61.1° | 59.2° |
| H60 | C44 | C46 | H61 | 178.2° | 60.7° |
| H60 | C44 | C46 | H62 | 59.5° | 179.2° |
| H60 | C44 | N14 | C43 | 40.8° | 23.2° |
| H60 | C44 | C45 | N15 | 150.6° | 21.3° |
| O19 | C45 | N15 | C47 | 4.2° | 1.1° |
| O19 | C45 | N15 | H64 | 175.8° | 178.9° |
| O20 | C46 | H61 | H62 | 118.0° | 120.1° |
| H61 | C46 | O20 | H63 | 59.4° | 60.1° |
| H62 | C46 | O20 | H63 | 59.4° | 60.0° |
| C47 | N15 | H64 | C45 | 180.0° | 179.9° |
| N15 | C47 | C48 | C52 | 134.3° | 119.8° |
| N15 | C47 | C48 | H65 | 112.9° | 120.1° |
| N15 | C47 | C52 | H65 | 114.9° | 120.0° |
| N15 | C47 | C48 | C49 | 69.8° | 154.3° |
| N15 | C47 | C48 | C50 | 55.1° | 85.7° |
| N15 | C47 | C48 | H66 | 172.4° | 34.3° |
| N15 | C47 | C52 | O23 | 168.8° | 59.0° |
| N15 | C47 | C52 | N16 | 20.9° | 121.0° |
| H64 | N15 | C47 | C48 | 97.0° | 116.7° |
| H64 | N15 | C47 | C52 | 129.8° | 3.2° |
| H64 | N15 | C47 | H65 | 15.3° | 123.2° |
| C48 | C47 | C52 | H65 | 112.5° | 120.1° |
| C47 | C48 | C49 | C50 | 125.9° | 120.0° |
| C47 | C48 | C49 | H66 | 117.6° | 120.0° |
| C47 | C48 | C50 | H66 | 117.2° | 120.1° |
| C47 | C48 | C49 | H67 | 180.0° | 60.0° |
| C47 | C48 | C49 | H68 | 60.0° | 180.0° |
| C47 | C48 | C49 | H69 | 60.0° | 60.0° |
| C47 | C48 | C50 | C51 | 56.6° | 66.4° |
| C47 | C48 | C50 | H70 | 63.9° | 53.6° |
| C47 | C48 | C50 | H71 | 177.0° | 173.6° |
| C48 | C47 | C52 | O23 | 36.2° | 60.9° |
| C48 | C47 | N15 | C45 | 83.0° | 63.4° |
| C48 | C47 | C52 | N16 | 153.5° | 119.1° |
| C52 | C47 | C48 | C49 | 64.5° | 85.9° |
| C52 | C47 | C48 | C50 | 170.6° | 34.1° |
| C52 | C47 | C48 | H66 | 53.3° | 154.1° |
| C47 | C52 | O23 | N16 | 170.4° | 179.9° |
| C47 | C52 | N16 | C55 | 166.4° | 177.2° |
| C47 | C52 | N16 | H73 | 13.6° | 2.8° |
| C52 | C47 | N15 | C45 | 50.2° | 176.7° |
| H65 | C47 | C48 | C49 | 177.3° | 34.2° |
| H65 | C47 | C48 | C50 | 57.8° | 154.2° |
| H65 | C47 | C48 | H66 | 59.5° | 85.8° |
| H65 | C47 | C52 | O23 | 76.3° | 179.0° |
| H65 | C47 | N15 | C45 | 164.8° | 56.7° |
| H65 | C47 | C52 | N16 | 93.9° | 1.0° |
| C49 | C48 | C50 | H66 | 116.5° | 120.0° |
| C48 | C49 | H67 | H68 | 120.0° | 120.0° |
| C48 | C49 | H67 | H69 | 120.0° | 120.1° |
| C48 | C49 | H68 | H69 | 120.0° | 120.0° |
| C49 | C48 | C50 | C51 | 177.2° | 173.6° |
| C49 | C48 | C50 | H70 | 62.4° | 66.4° |
| C49 | C48 | C50 | H71 | 56.7° | 53.6° |
| C50 | C48 | C49 | H67 | 54.1° | 180.0° |
| C50 | C48 | C49 | H68 | 65.9° | 60.0° |
| C50 | C48 | C49 | H69 | 174.1° | 60.0° |
| C48 | C50 | C51 | H70 | 120.4° | 120.0° |
| C48 | C50 | C51 | H71 | 120.4° | 120.0° |
| C48 | C50 | H70 | H71 | 118.6° | 120.0° |
| C48 | C50 | C51 | O21 | 62.8° | 8.3° |
| C48 | C50 | C51 | O22 | 116.2° | 171.6° |
| H66 | C48 | C49 | H67 | 62.3° | 60.0° |
| H66 | C48 | C49 | H68 | 177.7° | 60.0° |
| H66 | C48 | C49 | H69 | 57.7° | 179.9° |
| H66 | C48 | C50 | C51 | 60.6° | 53.7° |
| H66 | C48 | C50 | H70 | 178.9° | 173.7° |
| H66 | C48 | C50 | H71 | 59.8° | 66.3° |
| H67 | C49 | H68 | H69 | 120.0° | 120.0° |
| C51 | C50 | H70 | H71 | 118.7° | 120.0° |
| C50 | C51 | O21 | O22 | 179.0° | 180.0° |
| C50 | C51 | O22 | H72 | 179.0° | 180.0° |
| H70 | C50 | C51 | O21 | 176.8° | 128.3° |
| H70 | C50 | C51 | O22 | 4.2° | 51.7° |
| H71 | C50 | C51 | O21 | 57.6° | 111.6° |
| H71 | C50 | C51 | O22 | 123.3° | 68.4° |
| O21 | C51 | O22 | H72 | 0.0° | 0.0° |
| O23 | C52 | N16 | C55 | 3.5° | 2.8° |
| O23 | C52 | N16 | H73 | 176.5° | 177.1° |
| C55 | C53 | O25 | O8 | 164.0° | 180.0° |
| C53 | C55 | N16 | C56 | 131.5° | 119.9° |
| C53 | C55 | N16 | H76 | 115.5° | 119.8° |
| C53 | C55 | N16 | H73 | 145.0° | 50.7° |
| C53 | C55 | C56 | C54 | 67.4° | 55.9° |
| C53 | C55 | C56 | H76 | 114.2° | 120.2° |
| C53 | C55 | C56 | H77 | 171.4° | 64.1° |
| C53 | C55 | C56 | H78 | 53.7° | 176.0° |
| C53 | C55 | N16 | C52 | 35.0° | 129.2° |
| O25 | C53 | C55 | N16 | 129.1° | 51.7° |
| O25 | C53 | C55 | C56 | 1.1° | 68.2° |
| O25 | C53 | C55 | H76 | 115.0° | 171.5° |
| C55 | N16 | H73 | C52 | 180.0° | 179.9° |
| N16 | C55 | C56 | C54 | 64.8° | 175.5° |
| N16 | C55 | C56 | H76 | 113.6° | 120.2° |
| N16 | C55 | C56 | H77 | 56.3° | 55.5° |
| N16 | C55 | C56 | H78 | 174.1° | 64.4° |
| N16 | C55 | C53 | O8 | 68.5° | 128.3° |
| H73 | N16 | C55 | C56 | 83.5° | 170.6° |
| H73 | N16 | C55 | H76 | 29.4° | 69.1° |
| C60 | C54 | O24 | C56 | 169.5° | 180.0° |
| C54 | C60 | C57 | N17 | 1.6° | 0.0° |
| C60 | C54 | C56 | C55 | 172.2° | 180.0° |
| C60 | C54 | C56 | H77 | 51.1° | 60.1° |
| C60 | C54 | C56 | H78 | 66.6° | 60.0° |
| C54 | C60 | C57 | C59 | 178.7° | 179.7° |
| C54 | C60 | C57 | C62 | 178.5° | 180.0° |
| C54 | C60 | C62 | C58 | 179.0° | 179.9° |
| C54 | C60 | C62 | H82 | 1.0° | 0.3° |
| O24 | C54 | C56 | C55 | 18.5° | 0.0° |
| O24 | C54 | C56 | H77 | 139.6° | 120.0° |
| O24 | C54 | C56 | H78 | 102.6° | 120.0° |
| O24 | C54 | C60 | C57 | 60.8° | 5.8° |
| O24 | C54 | C60 | C62 | 117.7° | 174.2° |
| C54 | C56 | C55 | H77 | 121.1° | 120.0° |
| C54 | C56 | C55 | H78 | 121.1° | 120.1° |
| C54 | C56 | C55 | H76 | 178.4° | 64.3° |
| C54 | C56 | H77 | H78 | 116.5° | 120.1° |
| C56 | C54 | C60 | C57 | 129.5° | 174.2° |
| C56 | C54 | C60 | C62 | 51.9° | 5.8° |
| C57 | N17 | H74 | H75 | 120.0° | 179.9° |
| N17 | C57 | C59 | C60 | 179.6° | 179.7° |
| N17 | C57 | C59 | C61 | 179.5° | 179.9° |
| N17 | C57 | C59 | H80 | 0.5° | 0.1° |
| N17 | C57 | C60 | C62 | 179.8° | 179.9° |
| H74 | N17 | C57 | C59 | 180.0° | 6.2° |
| H74 | N17 | C57 | C60 | 0.4° | 173.4° |
| H75 | N17 | C57 | C59 | 60.0° | 173.7° |
| H75 | N17 | C57 | C60 | 120.3° | 6.6° |
| C55 | C56 | H77 | H78 | 116.5° | 119.9° |
| C56 | C55 | C53 | O8 | 161.3° | 111.8° |
| C56 | C55 | N16 | C52 | 96.5° | 9.3° |
| H76 | C55 | C56 | H77 | 57.3° | 175.7° |
| H76 | C55 | C56 | H78 | 60.5° | 55.8° |
| H76 | C55 | C53 | O8 | 47.4° | 8.4° |
| H76 | C55 | N16 | C52 | 150.6° | 110.9° |
| C57 | C59 | C61 | C58 | 0.3° | 0.0° |
| C57 | C59 | C61 | H80 | 180.0° | 180.0° |
| C59 | C57 | C60 | C62 | 0.2° | 0.3° |
| C57 | C59 | C61 | H81 | 179.7° | 179.7° |
| C57 | C60 | C62 | C58 | 0.4° | 0.0° |
| C60 | C57 | C59 | C61 | 0.2° | 0.3° |
| C60 | C57 | C59 | H80 | 179.8° | 179.7° |
| C57 | C60 | C62 | H82 | 179.6° | 179.7° |
| C61 | C58 | C62 | H79 | 180.0° | 179.8° |
| C58 | C61 | C59 | H81 | 180.0° | 179.7° |
| C58 | C61 | C59 | H80 | 179.7° | 180.0° |
| C61 | C58 | C62 | C60 | 0.3° | 0.2° |
| C61 | C58 | C62 | H82 | 179.8° | 180.0° |
| C62 | C58 | C61 | C59 | 0.1° | 0.2° |
| C58 | C62 | C60 | H82 | 180.0° | 179.8° |
| C62 | C58 | C61 | H81 | 179.9° | 180.0° |
| H79 | C58 | C61 | C59 | 179.9° | 179.9° |
| H79 | C58 | C62 | C60 | 179.7° | 180.0° |
| H79 | C58 | C61 | H81 | 0.1° | 0.2° |
| H79 | C58 | C62 | H82 | 0.2° | 0.2° |
| H80 | C59 | C61 | H81 | 0.3° | 0.3° |
| O26 | C63 | C64 | N1 | 178.7° | 180.0° |
| O26 | C63 | C64 | C65 | 168.6° | 0.0° |
| O26 | C63 | C64 | H83 | 47.7° | 120.0° |
| O26 | C63 | C64 | H84 | 70.6° | 120.0° |
| C63 | C64 | C65 | H83 | 120.9° | 120.0° |
| C63 | C64 | C65 | H84 | 120.8° | 120.1° |
| C63 | C64 | H83 | H84 | 117.4° | 120.0° |
| C63 | C64 | C65 | C66 | 172.8° | 180.0° |
| C63 | C64 | C65 | H85 | 66.7° | 60.0° |
| C63 | C64 | C65 | H86 | 52.2° | 60.0° |
| C65 | C64 | H83 | H84 | 117.3° | 120.0° |
| C64 | C65 | C66 | H85 | 120.5° | 120.0° |
| C64 | C65 | C66 | H86 | 120.5° | 120.0° |
| C64 | C65 | H85 | H86 | 118.3° | 120.0° |
| C64 | C65 | C66 | C67 | 69.5° | 180.0° |
| C64 | C65 | C66 | H87 | 170.0° | 60.0° |
| C64 | C65 | C66 | H88 | 50.9° | 60.0° |
| C65 | C64 | C63 | N1 | 10.1° | 180.0° |
| H83 | C64 | C65 | C66 | 51.9° | 60.0° |
| H83 | C64 | C65 | H85 | 172.4° | 179.9° |
| H83 | C64 | C65 | H86 | 68.6° | 60.0° |
| H83 | C64 | C63 | N1 | 131.0° | 60.0° |
| H84 | C64 | C65 | C66 | 66.4° | 59.9° |
| H84 | C64 | C65 | H85 | 54.1° | 60.0° |
| H84 | C64 | C65 | H86 | 173.1° | 180.0° |
| H84 | C64 | C63 | N1 | 110.7° | 60.0° |
| C66 | C65 | H85 | H86 | 118.3° | 120.0° |
| C65 | C66 | C67 | H87 | 120.5° | 119.9° |
| C65 | C66 | C67 | H88 | 120.5° | 120.1° |
| C65 | C66 | H87 | H88 | 118.5° | 120.0° |
| C65 | C66 | C67 | C68 | 175.8° | 179.9° |
| C65 | C66 | C67 | H89 | 64.0° | 60.1° |
| C65 | C66 | C67 | H90 | 55.6° | 60.0° |
| H85 | C65 | C66 | C67 | 51.0° | 60.0° |
| H85 | C65 | C66 | H87 | 69.5° | 180.0° |
| H85 | C65 | C66 | H88 | 171.5° | 60.0° |
| H86 | C65 | C66 | C67 | 169.9° | 60.0° |
| H86 | C65 | C66 | H87 | 49.4° | 60.0° |
| H86 | C65 | C66 | H88 | 69.6° | 180.0° |
| C67 | C66 | H87 | H88 | 118.4° | 120.0° |
| C66 | C67 | C68 | H89 | 120.2° | 120.0° |
| C66 | C67 | C68 | H90 | 120.2° | 120.0° |
| C66 | C67 | H89 | H90 | 119.3° | 120.0° |
| C66 | C67 | C68 | C69 | 179.2° | 180.0° |
| C66 | C67 | C68 | H91 | 58.8° | 60.0° |
| C66 | C67 | C68 | H92 | 60.4° | 60.0° |
| H87 | C66 | C67 | C68 | 55.3° | 60.0° |
| H87 | C66 | C67 | H89 | 175.5° | 180.0° |
| H87 | C66 | C67 | H90 | 64.9° | 60.0° |
| H88 | C66 | C67 | C68 | 63.7° | 60.0° |
| H88 | C66 | C67 | H89 | 56.6° | 60.0° |
| H88 | C66 | C67 | H90 | 176.1° | 179.9° |
| C68 | C67 | H89 | H90 | 119.2° | 120.0° |
| C67 | C68 | C69 | H91 | 120.4° | 120.0° |
| C67 | C68 | C69 | H92 | 120.4° | 120.0° |
| C67 | C68 | H91 | H92 | 118.7° | 120.0° |
| C67 | C68 | C69 | C70 | 176.0° | 180.0° |
| C67 | C68 | C69 | H93 | 63.1° | 60.0° |
| C67 | C68 | C69 | H94 | 55.1° | 60.0° |
| H89 | C67 | C68 | C69 | 60.5° | 60.0° |
| H89 | C67 | C68 | H91 | 179.0° | NaN° |
| H89 | C67 | C68 | H92 | 59.9° | 60.0° |
| H90 | C67 | C68 | C69 | 59.0° | 60.0° |
| H90 | C67 | C68 | H91 | 61.5° | 60.0° |
| H90 | C67 | C68 | H92 | 179.4° | 180.0° |
| C69 | C68 | H91 | H92 | 118.7° | 120.0° |
| C68 | C69 | C70 | H93 | 120.9° | 120.0° |
| C68 | C69 | C70 | H94 | 120.9° | 120.0° |
| C68 | C69 | H93 | H94 | 117.1° | 120.0° |
| C68 | C69 | C70 | C71 | 68.4° | 180.0° |
| C68 | C69 | C70 | H95 | 171.1° | 60.0° |
| C68 | C69 | C70 | H96 | 52.1° | 60.0° |
| H91 | C68 | C69 | C70 | 55.5° | 60.0° |
| H91 | C68 | C69 | H93 | 176.4° | 180.0° |
| H91 | C68 | C69 | H94 | 65.4° | 60.0° |
| H92 | C68 | C69 | C70 | 63.6° | 60.0° |
| H92 | C68 | C69 | H93 | 57.3° | 60.0° |
| H92 | C68 | C69 | H94 | 175.5° | 179.9° |
| C70 | C69 | H93 | H94 | 117.2° | 120.0° |
| C69 | C70 | C71 | H95 | 120.5° | 120.0° |
| C69 | C70 | C71 | H96 | 120.5° | 120.0° |
| C69 | C70 | H95 | H96 | 118.5° | 120.0° |
| C69 | C70 | C71 | C72 | 177.9° | 180.0° |
| C69 | C70 | C71 | H97 | 61.9° | 60.0° |
| C69 | C70 | C71 | H98 | 57.6° | 60.0° |
| H93 | C69 | C70 | C71 | 52.5° | 60.0° |
| H93 | C69 | C70 | H95 | 68.0° | 180.0° |
| H93 | C69 | C70 | H96 | 173.0° | 60.0° |
| H94 | C69 | C70 | C71 | 170.7° | 60.0° |
| H94 | C69 | C70 | H95 | 50.2° | 60.1° |
| H94 | C69 | C70 | H96 | 68.8° | 180.0° |
| C71 | C70 | H95 | H96 | 118.6° | 119.9° |
| C70 | C71 | C72 | H97 | 120.3° | 120.1° |
| C70 | C71 | C72 | H98 | 120.3° | 120.0° |
| C70 | C71 | H97 | H98 | 119.1° | 120.0° |
| C70 | C71 | C72 | H99 | 180.0° | 180.0° |
| C70 | C71 | C72 | H100 | 60.0° | 60.0° |
| C70 | C71 | C72 | H101 | 60.0° | 60.0° |
| H95 | C70 | C71 | C72 | 57.4° | 59.9° |
| H95 | C70 | C71 | H97 | 177.7° | 180.0° |
| H95 | C70 | C71 | H98 | 62.9° | 60.0° |
| H96 | C70 | C71 | C72 | 61.7° | 60.0° |
| H96 | C70 | C71 | H97 | 58.6° | 60.1° |
| H96 | C70 | C71 | H98 | 178.0° | 179.9° |
| C72 | C71 | H97 | H98 | 119.2° | 119.9° |
| C71 | C72 | H99 | H100 | 120.0° | 120.0° |
| C71 | C72 | H99 | H101 | 120.0° | 120.0° |
| C71 | C72 | H100 | H101 | 120.0° | 120.0° |
| H97 | C71 | C72 | H99 | 59.7° | 59.9° |
| H97 | C71 | C72 | H100 | 179.7° | 179.9° |
| H97 | C71 | C72 | H101 | 60.3° | 60.0° |
| H98 | C71 | C72 | H99 | 59.7° | 60.0° |
| H98 | C71 | C72 | H100 | 60.3° | 60.0° |
| H98 | C71 | C72 | H101 | 179.7° | 180.0° |
| H99 | C72 | H100 | H101 | 120.0° | 120.0° |
