PRD_000143
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 | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.50Å | 1.50Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| N2 | C4 | sing | 1.47Å | 1.50Å | |
| N2 | C5 | sing | 1.48Å | 1.46Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C10 | sing | 1.51Å | 1.53Å | |
| C5 | H9 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.22Å | 1.24Å | |
| N3 | C11 | sing | 1.46Å | 1.50Å | |
| N3 | C12 | sing | 1.48Å | 1.45Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | C17 | sing | 1.50Å | 1.53Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | O3 | doub | 1.22Å | 1.24Å | |
| N4 | C18 | sing | 1.47Å | 1.49Å | |
| N4 | C19 | sing | 1.48Å | 1.46Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.54Å | 1.57Å | |
| C19 | C23 | sing | 1.50Å | 1.55Å | |
| C19 | H35 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | O4 | doub | 1.22Å | 1.26Å | |
| N5 | C24 | sing | 1.46Å | 1.52Å | |
| N5 | C25 | sing | 1.48Å | 1.47Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.50Å | 1.55Å | |
| C25 | C27 | sing | 1.53Å | 1.58Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | O5 | doub | 1.22Å | 1.24Å | |
| C27 | O6 | sing | 1.43Å | 1.42Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| O6 | H48 | sing | 0.97Å | 0.95Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | C30 | sing | 1.53Å | 1.56Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.31Å | 1.33Å | |
| C31 | H55 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C32 | H56 | sing | 1.08Å | 1.08Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| N6 | C34 | sing | 1.48Å | 1.46Å | |
| N6 | H60 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.55Å | |
| C34 | H61 | sing | 1.08Å | 1.10Å | |
| C35 | O7 | doub | 1.22Å | 1.24Å | |
| C36 | C37 | sing | 1.53Å | 1.55Å | |
| C36 | C38 | sing | 1.53Å | 1.51Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| N7 | C39 | sing | 1.48Å | 1.47Å | |
| N7 | C41 | sing | 1.46Å | 1.49Å | |
| C39 | C40 | sing | 1.50Å | 1.54Å | |
| C39 | S1 | sing | 1.82Å | 1.80Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | O8 | doub | 1.22Å | 1.24Å | |
| C41 | H70 | sing | 1.09Å | 1.10Å | |
| C41 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| S1 | C42 | sing | 1.81Å | 1.77Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| N8 | C43 | sing | 1.46Å | 1.50Å | |
| N8 | C44 | sing | 1.48Å | 1.47Å | |
| C43 | H76 | sing | 1.09Å | 1.10Å | |
| C43 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | C49 | sing | 1.50Å | 1.52Å | |
| C44 | H79 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.51Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| C45 | H81 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.52Å | |
| C46 | C48 | sing | 1.53Å | 1.51Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C47 | H83 | sing | 1.09Å | 1.10Å | |
| C47 | H84 | sing | 1.09Å | 1.10Å | |
| C47 | H85 | sing | 1.09Å | 1.10Å | |
| C48 | H86 | sing | 1.09Å | 1.10Å | |
| C48 | H87 | sing | 1.09Å | 1.10Å | |
| C48 | H88 | sing | 1.09Å | 1.10Å | |
| C49 | O9 | doub | 1.23Å | 1.24Å | |
| N9 | C50 | sing | 1.47Å | 1.47Å | |
| N9 | H89 | sing | 0.99Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.53Å | 1.57Å | |
| C50 | H90 | sing | 1.09Å | 1.10Å | |
| C51 | O10 | doub | 1.22Å | 1.24Å | |
| C52 | C53 | sing | 1.53Å | 1.52Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | H91 | sing | 1.09Å | 1.10Å | |
| C53 | H92 | sing | 1.09Å | 1.10Å | |
| C53 | H93 | sing | 1.09Å | 1.10Å | |
| C53 | H94 | sing | 1.09Å | 1.10Å | |
| C54 | H95 | sing | 1.09Å | 1.10Å | |
| C54 | H96 | sing | 1.09Å | 1.10Å | |
| C54 | H97 | sing | 1.09Å | 1.10Å | |
| N10 | C55 | sing | 1.46Å | 1.50Å | |
| N10 | C56 | sing | 1.48Å | 1.46Å | |
| C55 | H98 | sing | 1.09Å | 1.10Å | |
| C55 | H99 | sing | 1.09Å | 1.10Å | |
| C55 | H100 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.57Å | |
| C56 | C61 | sing | 1.50Å | 1.54Å | |
| C56 | H101 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.56Å | |
| C57 | H102 | sing | 1.09Å | 1.10Å | |
| C57 | H103 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.50Å | |
| C58 | C60 | sing | 1.53Å | 1.54Å | |
| C58 | H104 | sing | 1.09Å | 1.10Å | |
| C59 | H105 | sing | 1.09Å | 1.10Å | |
| C59 | H106 | sing | 1.09Å | 1.10Å | |
| C59 | H107 | sing | 1.09Å | 1.10Å | |
| C60 | H108 | sing | 1.09Å | 1.10Å | |
| C60 | H109 | sing | 1.09Å | 1.10Å | |
| C60 | H110 | sing | 1.09Å | 1.10Å | |
| C61 | O11 | doub | 1.22Å | 1.25Å | |
| N11 | C62 | sing | 1.48Å | 1.45Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C62 | C63 | sing | 1.50Å | 1.53Å | |
| C62 | C64 | sing | 1.53Å | 1.52Å | |
| C62 | H112 | sing | 1.09Å | 1.10Å | |
| C63 | O12 | doub | 1.22Å | 1.24Å | |
| C64 | H113 | sing | 1.09Å | 1.10Å | |
| C64 | H114 | sing | 1.09Å | 1.10Å | |
| C64 | H115 | sing | 1.09Å | 1.10Å | |
| C3 | N2 | sing | 1.36Å | 1.33Å | |
| N1 | C63 | sing | 1.35Å | 1.32Å | |
| C10 | N3 | sing | 1.37Å | 1.34Å | |
| C17 | N4 | sing | 1.36Å | 1.35Å | |
| C23 | N5 | sing | 1.36Å | 1.35Å | |
| C26 | N6 | sing | 1.36Å | 1.34Å | |
| C35 | N7 | sing | 1.36Å | 1.33Å | |
| C40 | N8 | sing | 1.36Å | 1.35Å | |
| C49 | N9 | sing | 1.35Å | 1.34Å | |
| C51 | N10 | sing | 1.36Å | 1.34Å | |
| C61 | N11 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 120.3° | 119.3° |
| N1 | C1 | C2 | 113.2° | 108.7° |
| N1 | C1 | C3 | 104.8° | 108.9° |
| N1 | C1 | H2 | 111.3° | 109.0° |
| C1 | N1 | C63 | 119.5° | 120.1° |
| H1 | N1 | C63 | 120.3° | 120.5° |
| C2 | C1 | C3 | 106.5° | 109.8° |
| C2 | C1 | H2 | 110.1° | 110.0° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C3 | C1 | H2 | 110.7° | 110.5° |
| C1 | C3 | O1 | 117.1° | 118.9° |
| C1 | C3 | N2 | 119.5° | 122.6° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| O1 | C3 | N2 | 123.4° | 118.5° |
| C4 | N2 | C5 | 117.5° | 120.2° |
| N2 | C4 | H6 | 109.5° | 109.5° |
| N2 | C4 | H7 | 109.5° | 109.5° |
| N2 | C4 | H8 | 109.4° | 109.5° |
| C4 | N2 | C3 | 126.5° | 120.1° |
| N2 | C5 | C6 | 108.0° | 108.4° |
| N2 | C5 | C10 | 110.0° | 109.0° |
| N2 | C5 | H9 | 109.5° | 110.0° |
| C5 | N2 | C3 | 115.7° | 119.6° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| C6 | C5 | C10 | 112.3° | 109.4° |
| C6 | C5 | H9 | 108.4° | 109.3° |
| C5 | C6 | C7 | 116.5° | 109.4° |
| C5 | C6 | H10 | 107.7° | 109.5° |
| C5 | C6 | H11 | 107.7° | 109.4° |
| C10 | C5 | H9 | 108.5° | 110.6° |
| C5 | C10 | O2 | 121.0° | 119.5° |
| C5 | C10 | N3 | 118.9° | 121.1° |
| C7 | C6 | H10 | 107.7° | 109.5° |
| C7 | C6 | H11 | 107.7° | 109.5° |
| C6 | C7 | C8 | 107.1° | 109.5° |
| C6 | C7 | C9 | 112.3° | 109.5° |
| C6 | C7 | H12 | 109.0° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C8 | C7 | C9 | 110.0° | 109.5° |
| C8 | C7 | H12 | 109.3° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.4° |
| C9 | C7 | H12 | 109.2° | 109.4° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H18 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.4° | 109.4° |
| O2 | C10 | N3 | 119.9° | 119.4° |
| C11 | N3 | C12 | 121.0° | 122.6° |
| N3 | C11 | H19 | 109.5° | 109.4° |
| N3 | C11 | H20 | 109.4° | 109.4° |
| N3 | C11 | H21 | 109.5° | 109.5° |
| C11 | N3 | C10 | 123.1° | 122.3° |
| N3 | C12 | C13 | 108.6° | 109.1° |
| N3 | C12 | C17 | 111.8° | 110.8° |
| N3 | C12 | H22 | 109.0° | 108.4° |
| C12 | N3 | C10 | 115.3° | 115.1° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| C13 | C12 | C17 | 111.3° | 108.1° |
| C13 | C12 | H22 | 107.9° | 108.6° |
| C12 | C13 | C14 | 117.1° | 109.5° |
| C12 | C13 | H23 | 107.5° | 109.5° |
| C12 | C13 | H24 | 107.5° | 109.5° |
| C17 | C12 | H22 | 108.1° | 111.7° |
| C12 | C17 | O3 | 119.2° | 119.4° |
| C12 | C17 | N4 | 119.5° | 122.4° |
| C14 | C13 | H23 | 107.5° | 109.5° |
| C14 | C13 | H24 | 107.5° | 109.5° |
| C13 | C14 | C15 | 108.6° | 109.5° |
| C13 | C14 | C16 | 111.4° | 109.4° |
| C13 | C14 | H25 | 108.9° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| C15 | C14 | C16 | 109.6° | 109.5° |
| C15 | C14 | H25 | 109.1° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.5° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| C16 | C14 | H25 | 109.2° | 109.5° |
| C14 | C16 | H29 | 109.5° | 109.5° |
| C14 | C16 | H30 | 109.5° | 109.5° |
| C14 | C16 | H31 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H28 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.4° |
| H29 | C16 | H30 | 109.4° | 109.5° |
| H29 | C16 | H31 | 109.5° | 109.4° |
| H30 | C16 | H31 | 109.5° | 109.5° |
| O3 | C17 | N4 | 121.2° | 118.2° |
| C18 | N4 | C19 | 116.3° | 120.1° |
| N4 | C18 | H32 | 109.5° | 109.5° |
| N4 | C18 | H33 | 109.5° | 109.5° |
| N4 | C18 | H34 | 109.4° | 109.5° |
| C18 | N4 | C17 | 126.4° | 123.6° |
| N4 | C19 | C20 | 108.3° | 108.4° |
| N4 | C19 | C23 | 107.1° | 109.1° |
| N4 | C19 | H35 | 110.4° | 109.4° |
| C19 | N4 | C17 | 117.2° | 116.3° |
| H32 | C18 | H33 | 109.4° | 109.5° |
| H32 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| C20 | C19 | C23 | 113.0° | 109.0° |
| C20 | C19 | H35 | 109.0° | 108.8° |
| C19 | C20 | C21 | 108.6° | 109.5° |
| C19 | C20 | C22 | 111.2° | 109.5° |
| C19 | C20 | H36 | 109.5° | 109.4° |
| C23 | C19 | H35 | 109.2° | 112.1° |
| C19 | C23 | O4 | 118.6° | 118.8° |
| C19 | C23 | N5 | 117.7° | 122.1° |
| C21 | C20 | C22 | 107.8° | 109.5° |
| C21 | C20 | H36 | 109.9° | 109.4° |
| C20 | C21 | H37 | 109.5° | 109.4° |
| C20 | C21 | H38 | 109.5° | 109.5° |
| C20 | C21 | H39 | 109.4° | 109.5° |
| C22 | C20 | H36 | 109.8° | 109.5° |
| C20 | C22 | H40 | 109.5° | 109.5° |
| C20 | C22 | H41 | 109.5° | 109.5° |
| C20 | C22 | H42 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| H37 | C21 | H39 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| H40 | C22 | H42 | 109.5° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| O4 | C23 | N5 | 123.2° | 119.1° |
| C24 | N5 | C25 | 120.6° | 121.3° |
| N5 | C24 | H43 | 109.5° | 109.5° |
| N5 | C24 | H44 | 109.5° | 109.4° |
| N5 | C24 | H45 | 109.4° | 109.5° |
| C24 | N5 | C23 | 123.2° | 123.6° |
| N5 | C25 | C26 | 114.6° | 109.5° |
| N5 | C25 | C27 | 112.7° | 108.5° |
| N5 | C25 | H46 | 107.6° | 109.3° |
| C25 | N5 | C23 | 114.2° | 115.1° |
| H43 | C24 | H44 | 109.5° | 109.4° |
| H43 | C24 | H45 | 109.5° | 109.5° |
| H44 | C24 | H45 | 109.4° | 109.5° |
| C26 | C25 | C27 | 108.3° | 110.6° |
| C26 | C25 | H46 | 106.8° | 109.4° |
| C25 | C26 | O5 | 123.6° | 119.7° |
| C25 | C26 | N6 | 116.4° | 120.8° |
| C27 | C25 | H46 | 106.4° | 109.4° |
| C25 | C27 | O6 | 107.9° | 109.5° |
| C25 | C27 | C28 | 113.0° | 109.5° |
| C25 | C27 | H47 | 107.9° | 109.5° |
| O5 | C26 | N6 | 119.8° | 119.5° |
| O6 | C27 | C28 | 110.0° | 109.5° |
| O6 | C27 | H47 | 109.9° | 109.4° |
| C27 | O6 | H48 | 109.5° | 114.0° |
| C28 | C27 | H47 | 108.2° | 109.5° |
| C27 | C28 | C29 | 109.7° | 109.5° |
| C27 | C28 | C30 | 110.0° | 109.5° |
| C27 | C28 | H49 | 108.4° | 109.4° |
| C29 | C28 | C30 | 112.0° | 109.5° |
| C29 | C28 | H49 | 108.4° | 109.5° |
| C28 | C29 | H50 | 109.5° | 109.5° |
| C28 | C29 | H51 | 109.4° | 109.5° |
| C28 | C29 | H52 | 109.5° | 109.5° |
| C30 | C28 | H49 | 108.3° | 109.5° |
| C28 | C30 | C31 | 117.1° | 109.5° |
| C28 | C30 | H53 | 107.5° | 109.5° |
| C28 | C30 | H54 | 107.5° | 109.5° |
| H50 | C29 | H51 | 109.4° | 109.4° |
| H50 | C29 | H52 | 109.5° | 109.5° |
| H51 | C29 | H52 | 109.5° | 109.4° |
| C31 | C30 | H53 | 107.6° | 109.4° |
| C31 | C30 | H54 | 107.5° | 109.5° |
| C30 | C31 | C32 | 124.4° | 120.0° |
| C30 | C31 | H55 | 117.8° | 120.0° |
| H53 | C30 | H54 | 109.5° | 109.5° |
| C32 | C31 | H55 | 117.8° | 120.0° |
| C31 | C32 | C33 | 120.5° | 120.0° |
| C31 | C32 | H56 | 119.7° | 120.0° |
| C33 | C32 | H56 | 119.8° | 120.0° |
| C32 | C33 | H57 | 109.5° | 109.4° |
| C32 | C33 | H58 | 109.5° | 109.4° |
| C32 | C33 | H59 | 109.5° | 109.5° |
| H57 | C33 | H58 | 109.5° | 109.5° |
| H57 | C33 | H59 | 109.5° | 109.5° |
| H58 | C33 | H59 | 109.5° | 109.5° |
| C34 | N6 | H60 | 118.8° | 119.4° |
| N6 | C34 | C35 | 105.9° | 108.4° |
| N6 | C34 | C36 | 109.8° | 109.3° |
| N6 | C34 | H61 | 111.0° | 109.5° |
| C34 | N6 | C26 | 122.4° | 117.7° |
| H60 | N6 | C26 | 118.8° | 122.8° |
| C35 | C34 | C36 | 110.0° | 108.5° |
| C35 | C34 | H61 | 110.2° | 111.8° |
| C34 | C35 | O7 | 115.7° | 118.6° |
| C34 | C35 | N7 | 122.6° | 122.5° |
| C36 | C34 | H61 | 109.8° | 109.3° |
| C34 | C36 | C37 | 109.6° | 109.5° |
| C34 | C36 | C38 | 109.4° | 109.5° |
| C34 | C36 | H62 | 109.3° | 109.5° |
| O7 | C35 | N7 | 121.7° | 118.9° |
| C37 | C36 | C38 | 109.5° | 109.5° |
| C37 | C36 | H62 | 109.3° | 109.5° |
| C36 | C37 | H63 | 109.5° | 109.5° |
| C36 | C37 | H64 | 109.4° | 109.5° |
| C36 | C37 | H65 | 109.5° | 109.5° |
| C38 | C36 | H62 | 109.7° | 109.5° |
| C36 | C38 | H66 | 109.5° | 109.5° |
| C36 | C38 | H67 | 109.5° | 109.4° |
| C36 | C38 | H68 | 109.5° | 109.5° |
| H63 | C37 | H64 | 109.5° | 109.4° |
| H63 | C37 | H65 | 109.4° | 109.5° |
| H64 | C37 | H65 | 109.5° | 109.5° |
| H66 | C38 | H67 | 109.5° | 109.5° |
| H66 | C38 | H68 | 109.5° | 109.5° |
| H67 | C38 | H68 | 109.5° | 109.5° |
| C39 | N7 | C41 | 119.4° | 121.9° |
| N7 | C39 | C40 | 112.4° | 110.4° |
| N7 | C39 | S1 | 111.5° | 108.7° |
| N7 | C39 | H69 | 108.7° | 109.3° |
| C39 | N7 | C35 | 118.5° | 114.4° |
| N7 | C41 | H70 | 109.5° | 109.5° |
| N7 | C41 | H71 | 109.5° | 109.5° |
| N7 | C41 | H72 | 109.5° | 109.5° |
| C41 | N7 | C35 | 122.1° | 123.7° |
| C40 | C39 | S1 | 110.8° | 109.1° |
| C40 | C39 | H69 | 107.9° | 110.6° |
| C39 | C40 | O8 | 120.0° | 119.5° |
| C39 | C40 | N8 | 117.4° | 121.2° |
| S1 | C39 | H69 | 105.2° | 108.6° |
| C39 | S1 | C42 | 98.4° | 103.0° |
| O8 | C40 | N8 | 122.6° | 119.2° |
| H70 | C41 | H71 | 109.5° | 109.5° |
| H70 | C41 | H72 | 109.5° | 109.4° |
| H71 | C41 | H72 | 109.4° | 109.5° |
| S1 | C42 | H73 | 109.5° | 109.5° |
| S1 | C42 | H74 | 109.5° | 109.5° |
| S1 | C42 | H75 | 109.5° | 109.5° |
| H73 | C42 | H74 | 109.5° | 109.4° |
| H73 | C42 | H75 | 109.5° | 109.5° |
| H74 | C42 | H75 | 109.5° | 109.5° |
| C43 | N8 | C44 | 118.2° | 120.7° |
| N8 | C43 | H76 | 109.5° | 109.5° |
| N8 | C43 | H77 | 109.5° | 109.5° |
| N8 | C43 | H78 | 109.5° | 109.4° |
| C43 | N8 | C40 | 122.8° | 123.2° |
| N8 | C44 | C45 | 111.4° | 109.1° |
| N8 | C44 | C49 | 106.9° | 109.3° |
| N8 | C44 | H79 | 110.4° | 109.3° |
| C44 | N8 | C40 | 118.9° | 116.1° |
| H76 | C43 | H77 | 109.5° | 109.5° |
| H76 | C43 | H78 | 109.5° | 109.4° |
| H77 | C43 | H78 | 109.4° | 109.5° |
| C45 | C44 | C49 | 108.8° | 110.0° |
| C45 | C44 | H79 | 109.6° | 109.1° |
| C44 | C45 | C46 | 119.6° | 109.5° |
| C44 | C45 | H80 | 106.9° | 109.4° |
| C44 | C45 | H81 | 106.9° | 109.5° |
| C49 | C44 | H79 | 109.7° | 110.0° |
| C44 | C49 | O9 | 120.3° | 118.3° |
| C44 | C49 | N9 | 117.7° | 122.0° |
| C46 | C45 | H80 | 106.9° | 109.5° |
| C46 | C45 | H81 | 106.9° | 109.5° |
| C45 | C46 | C47 | 110.7° | 109.5° |
| C45 | C46 | C48 | 107.8° | 109.5° |
| C45 | C46 | H82 | 109.2° | 109.5° |
| H80 | C45 | H81 | 109.5° | 109.5° |
| C47 | C46 | C48 | 111.0° | 109.4° |
| C47 | C46 | H82 | 109.0° | 109.5° |
| C46 | C47 | H83 | 109.5° | 109.4° |
| C46 | C47 | H84 | 109.5° | 109.4° |
| C46 | C47 | H85 | 109.5° | 109.5° |
| C48 | C46 | H82 | 109.1° | 109.5° |
| C46 | C48 | H86 | 109.5° | 109.4° |
| C46 | C48 | H87 | 109.5° | 109.5° |
| C46 | C48 | H88 | 109.5° | 109.5° |
| H83 | C47 | H84 | 109.4° | 109.5° |
| H83 | C47 | H85 | 109.4° | 109.5° |
| H84 | C47 | H85 | 109.5° | 109.5° |
| H86 | C48 | H87 | 109.4° | 109.4° |
| H86 | C48 | H88 | 109.4° | 109.5° |
| H87 | C48 | H88 | 109.5° | 109.5° |
| O9 | C49 | N9 | 121.9° | 119.7° |
| C50 | N9 | H89 | 120.0° | 119.0° |
| N9 | C50 | C51 | 106.4° | 109.1° |
| N9 | C50 | C52 | 109.9° | 110.8° |
| N9 | C50 | H90 | 110.2° | 108.5° |
| C50 | N9 | C49 | 120.1° | 121.6° |
| H89 | N9 | C49 | 120.0° | 119.4° |
| C51 | C50 | C52 | 112.0° | 109.3° |
| C51 | C50 | H90 | 109.4° | 110.5° |
| C50 | C51 | O10 | 119.0° | 119.0° |
| C50 | C51 | N10 | 119.9° | 121.7° |
| C52 | C50 | H90 | 108.9° | 108.7° |
| C50 | C52 | C53 | 111.2° | 109.5° |
| C50 | C52 | C54 | 108.3° | 109.5° |
| C50 | C52 | H91 | 109.2° | 109.5° |
| O10 | C51 | N10 | 120.9° | 119.3° |
| C53 | C52 | C54 | 108.7° | 109.4° |
| C53 | C52 | H91 | 109.7° | 109.4° |
| C52 | C53 | H92 | 109.5° | 109.5° |
| C52 | C53 | H93 | 109.5° | 109.5° |
| C52 | C53 | H94 | 109.5° | 109.5° |
| C54 | C52 | H91 | 109.6° | 109.5° |
| C52 | C54 | H95 | 109.5° | 109.4° |
| C52 | C54 | H96 | 109.5° | 109.5° |
| C52 | C54 | H97 | 109.5° | 109.5° |
| H92 | C53 | H93 | 109.5° | 109.4° |
| H92 | C53 | H94 | 109.5° | 109.4° |
| H93 | C53 | H94 | 109.5° | 109.5° |
| H95 | C54 | H96 | 109.5° | 109.4° |
| H95 | C54 | H97 | 109.4° | 109.5° |
| H96 | C54 | H97 | 109.5° | 109.5° |
| C55 | N10 | C56 | 120.1° | 120.6° |
| N10 | C55 | H98 | 109.5° | 109.5° |
| N10 | C55 | H99 | 109.5° | 109.4° |
| N10 | C55 | H100 | 109.5° | 109.4° |
| C55 | N10 | C51 | 124.3° | 123.6° |
| N10 | C56 | C57 | 109.9° | 109.5° |
| N10 | C56 | C61 | 111.1° | 109.7° |
| N10 | C56 | H101 | 108.7° | 109.1° |
| C56 | N10 | C51 | 115.0° | 115.8° |
| H98 | C55 | H99 | 109.5° | 109.5° |
| H98 | C55 | H100 | 109.5° | 109.5° |
| H99 | C55 | H100 | 109.5° | 109.5° |
| C57 | C56 | C61 | 111.8° | 110.1° |
| C57 | C56 | H101 | 107.4° | 109.0° |
| C56 | C57 | C58 | 117.8° | 109.5° |
| C56 | C57 | H102 | 107.4° | 109.5° |
| C56 | C57 | H103 | 107.4° | 109.5° |
| C61 | C56 | H101 | 107.7° | 109.4° |
| C56 | C61 | O11 | 122.9° | 119.6° |
| C56 | C61 | N11 | 115.5° | 120.3° |
| C58 | C57 | H102 | 107.3° | 109.5° |
| C58 | C57 | H103 | 107.3° | 109.4° |
| C57 | C58 | C59 | 108.7° | 109.5° |
| C57 | C58 | C60 | 110.5° | 109.5° |
| C57 | C58 | H104 | 107.5° | 109.5° |
| H102 | C57 | H103 | 109.5° | 109.4° |
| C59 | C58 | C60 | 113.9° | 109.4° |
| C59 | C58 | H104 | 108.2° | 109.5° |
| C58 | C59 | H105 | 109.5° | 109.5° |
| C58 | C59 | H106 | 109.4° | 109.5° |
| C58 | C59 | H107 | 109.4° | 109.4° |
| C60 | C58 | H104 | 107.8° | 109.4° |
| C58 | C60 | H108 | 109.5° | 109.4° |
| C58 | C60 | H109 | 109.5° | 109.5° |
| C58 | C60 | H110 | 109.5° | 109.5° |
| H105 | C59 | H106 | 109.5° | 109.5° |
| H105 | C59 | H107 | 109.5° | 109.5° |
| H106 | C59 | H107 | 109.5° | 109.5° |
| H108 | C60 | H109 | 109.5° | 109.5° |
| H108 | C60 | H110 | 109.4° | 109.5° |
| H109 | C60 | H110 | 109.4° | 109.5° |
| O11 | C61 | N11 | 121.2° | 120.1° |
| C62 | N11 | H111 | 119.4° | 121.4° |
| N11 | C62 | C63 | 106.5° | 109.7° |
| N11 | C62 | C64 | 109.4° | 109.5° |
| N11 | C62 | H112 | 111.1° | 109.5° |
| C62 | N11 | C61 | 121.2° | 116.0° |
| H111 | N11 | C61 | 119.4° | 122.6° |
| C63 | C62 | C64 | 109.9° | 109.8° |
| C63 | C62 | H112 | 109.9° | 109.3° |
| C62 | C63 | O12 | 123.7° | 119.3° |
| C62 | C63 | N1 | 115.3° | 120.8° |
| C64 | C62 | H112 | 110.0° | 109.0° |
| C62 | C64 | H113 | 109.5° | 109.5° |
| C62 | C64 | H114 | 109.5° | 109.5° |
| C62 | C64 | H115 | 109.5° | 109.5° |
| O12 | C63 | N1 | 121.0° | 119.9° |
| H113 | C64 | H114 | 109.5° | 109.5° |
| H113 | C64 | H115 | 109.4° | 109.5° |
| H114 | C64 | H115 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C63 | 180.0° | 179.2° |
| N1 | C1 | C2 | C3 | 114.6° | 119.0° |
| N1 | C1 | C2 | H2 | 125.3° | 119.3° |
| N1 | C1 | C3 | H2 | 120.1° | 119.7° |
| N1 | C1 | C2 | H3 | 180.0° | 57.1° |
| N1 | C1 | C2 | H4 | 60.0° | 177.1° |
| N1 | C1 | C2 | H5 | 60.0° | 62.9° |
| N1 | C1 | C3 | O1 | 35.5° | 34.5° |
| C1 | N1 | C63 | C62 | 177.0° | 176.0° |
| C1 | N1 | C63 | O12 | 4.2° | 3.8° |
| N1 | C1 | C3 | N2 | 145.7° | 145.7° |
| H1 | N1 | C1 | C2 | 30.2° | 85.3° |
| H1 | N1 | C1 | C3 | 85.4° | 34.3° |
| H1 | N1 | C1 | H2 | 154.9° | 154.8° |
| H1 | N1 | C63 | C62 | 3.0° | 4.8° |
| H1 | N1 | C63 | O12 | 175.8° | 175.4° |
| C2 | C1 | C3 | H2 | 119.7° | 121.4° |
| C1 | C2 | H3 | H4 | 120.0° | 120.1° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C3 | O1 | 84.7° | 84.4° |
| C2 | C1 | C3 | N2 | 94.1° | 95.4° |
| C2 | C1 | N1 | C63 | 149.7° | 94.0° |
| C3 | C1 | C2 | H3 | 65.4° | 176.1° |
| C3 | C1 | C2 | H4 | 54.6° | 63.9° |
| C3 | C1 | C2 | H5 | 174.6° | 56.1° |
| C1 | C3 | O1 | N2 | 178.8° | 179.8° |
| C1 | C3 | N2 | C4 | 9.0° | 169.5° |
| C1 | C3 | N2 | C5 | 177.1° | 10.9° |
| C3 | C1 | N1 | C63 | 94.6° | 146.5° |
| H2 | C1 | C2 | H3 | 54.7° | 62.2° |
| H2 | C1 | C2 | H4 | 174.8° | 57.8° |
| H2 | C1 | C2 | H5 | 65.3° | 177.8° |
| H2 | C1 | C3 | O1 | 155.5° | 154.2° |
| H2 | C1 | C3 | N2 | 25.7° | 26.0° |
| H2 | C1 | N1 | C63 | 25.1° | 25.9° |
| H3 | C2 | H4 | H5 | 120.0° | 119.9° |
| O1 | C3 | N2 | C4 | 172.3° | 10.7° |
| O1 | C3 | N2 | C5 | 1.6° | 168.8° |
| C4 | N2 | C5 | C3 | 174.5° | 179.5° |
| N2 | C4 | H6 | H7 | 120.0° | 120.1° |
| N2 | C4 | H6 | H8 | 120.0° | 120.0° |
| N2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | N2 | C5 | C6 | 72.3° | 36.4° |
| C4 | N2 | C5 | C10 | 50.6° | 82.6° |
| C4 | N2 | C5 | H9 | 169.8° | 155.8° |
| C5 | N2 | C4 | H6 | 180.0° | 179.6° |
| C5 | N2 | C4 | H7 | 60.0° | 59.5° |
| C5 | N2 | C4 | H8 | 60.0° | 60.5° |
| N2 | C5 | C6 | C10 | 121.5° | 118.8° |
| N2 | C5 | C6 | H9 | 118.6° | 119.9° |
| N2 | C5 | C10 | H9 | 119.8° | 121.1° |
| N2 | C5 | C6 | C7 | 65.8° | 65.0° |
| N2 | C5 | C6 | H10 | 55.2° | 55.0° |
| N2 | C5 | C6 | H11 | 173.2° | 175.0° |
| N2 | C5 | C10 | O2 | 105.5° | 32.4° |
| N2 | C5 | C10 | N3 | 70.4° | 149.6° |
| H6 | C4 | H7 | H8 | 120.0° | 119.9° |
| H6 | C4 | N2 | C3 | 6.2° | 0.1° |
| H7 | C4 | N2 | C3 | 113.8° | 120.0° |
| H8 | C4 | N2 | C3 | 126.2° | 120.0° |
| C6 | C5 | C10 | H9 | 119.8° | 120.5° |
| C5 | C6 | C7 | H10 | 121.0° | 120.0° |
| C5 | C6 | C7 | H11 | 121.0° | 119.9° |
| C5 | C6 | H10 | H11 | 116.8° | 120.0° |
| C5 | C6 | C7 | C8 | 172.7° | 175.0° |
| C5 | C6 | C7 | C9 | 66.5° | 65.0° |
| C5 | C6 | C7 | H12 | 54.5° | 55.0° |
| C6 | C5 | C10 | O2 | 14.9° | 86.0° |
| C6 | C5 | N2 | C3 | 113.2° | 144.1° |
| C6 | C5 | C10 | N3 | 169.2° | 92.0° |
| C10 | C5 | C6 | C7 | 172.7° | 176.2° |
| C10 | C5 | C6 | H10 | 66.3° | 63.8° |
| C10 | C5 | C6 | H11 | 51.7° | 56.2° |
| C5 | C10 | O2 | N3 | 175.9° | 178.0° |
| C5 | C10 | N3 | C11 | 10.0° | 18.7° |
| C5 | C10 | N3 | C12 | 179.4° | 160.5° |
| C10 | C5 | N2 | C3 | 123.8° | 96.9° |
| H9 | C5 | C6 | C7 | 52.8° | 54.9° |
| H9 | C5 | C6 | H10 | 173.8° | 174.9° |
| H9 | C5 | C6 | H11 | 68.2° | 65.1° |
| H9 | C5 | C10 | O2 | 134.7° | 153.5° |
| H9 | C5 | N2 | C3 | 4.7° | 24.6° |
| H9 | C5 | C10 | N3 | 49.4° | 28.5° |
| C7 | C6 | H10 | H11 | 116.8° | 120.0° |
| C6 | C7 | C8 | C9 | 122.3° | 120.0° |
| C6 | C7 | C8 | H12 | 117.9° | 120.1° |
| C6 | C7 | C9 | H12 | 121.0° | 120.0° |
| C6 | C7 | C8 | H13 | 180.0° | 60.0° |
| C6 | C7 | C8 | H14 | 60.0° | 180.0° |
| C6 | C7 | C8 | H15 | 60.0° | 60.0° |
| C6 | C7 | C9 | H16 | 180.0° | 60.0° |
| C6 | C7 | C9 | H17 | 60.0° | 60.0° |
| C6 | C7 | C9 | H18 | 60.0° | 180.0° |
| H10 | C6 | C7 | C8 | 51.6° | 55.0° |
| H10 | C6 | C7 | C9 | 172.4° | 175.0° |
| H10 | C6 | C7 | H12 | 66.5° | 65.0° |
| H11 | C6 | C7 | C8 | 66.3° | 65.0° |
| H11 | C6 | C7 | C9 | 54.4° | 55.0° |
| H11 | C6 | C7 | H12 | 175.5° | 174.9° |
| C8 | C7 | C9 | H12 | 119.9° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H15 | 120.0° | 119.9° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C8 | C7 | C9 | H16 | 60.9° | 60.0° |
| C8 | C7 | C9 | H17 | 59.1° | 180.0° |
| C8 | C7 | C9 | H18 | 179.1° | 60.0° |
| C9 | C7 | C8 | H13 | 57.7° | 60.0° |
| C9 | C7 | C8 | H14 | 177.7° | 60.0° |
| C9 | C7 | C8 | H15 | 62.3° | 180.0° |
| C7 | C9 | H16 | H17 | 120.0° | 120.1° |
| C7 | C9 | H16 | H18 | 120.0° | 120.0° |
| C7 | C9 | H17 | H18 | 120.0° | 120.0° |
| H12 | C7 | C8 | H13 | 62.1° | 179.9° |
| H12 | C7 | C8 | H14 | 57.9° | 59.9° |
| H12 | C7 | C8 | H15 | 177.9° | 60.1° |
| H12 | C7 | C9 | H16 | 59.1° | 180.0° |
| H12 | C7 | C9 | H17 | 179.1° | 60.0° |
| H12 | C7 | C9 | H18 | 61.0° | 60.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H16 | C9 | H17 | H18 | 120.0° | 120.0° |
| O2 | C10 | N3 | C11 | 174.1° | 159.2° |
| O2 | C10 | N3 | C12 | 3.4° | 21.5° |
| C11 | N3 | C12 | C10 | 170.8° | 179.2° |
| N3 | C11 | H19 | H20 | 120.0° | 120.0° |
| N3 | C11 | H19 | H21 | 120.0° | 120.0° |
| N3 | C11 | H20 | H21 | 120.0° | 120.0° |
| C11 | N3 | C12 | C13 | 61.3° | 119.3° |
| C11 | N3 | C12 | C17 | 62.0° | 0.4° |
| C11 | N3 | C12 | H22 | 178.6° | 122.6° |
| C12 | N3 | C11 | H19 | 180.0° | 179.2° |
| C12 | N3 | C11 | H20 | 60.0° | 60.8° |
| C12 | N3 | C11 | H21 | 60.0° | 59.2° |
| N3 | C12 | C13 | C17 | 123.5° | 120.6° |
| N3 | C12 | C13 | H22 | 118.1° | 118.0° |
| N3 | C12 | C17 | H22 | 120.0° | 121.0° |
| N3 | C12 | C13 | C14 | 65.6° | 68.1° |
| N3 | C12 | C13 | H23 | 55.5° | 171.9° |
| N3 | C12 | C13 | H24 | 173.3° | 52.0° |
| N3 | C12 | C17 | O3 | 7.6° | 56.0° |
| N3 | C12 | C17 | N4 | 170.2° | 126.1° |
| H19 | C11 | H20 | H21 | 120.0° | 120.1° |
| H19 | C11 | N3 | C10 | 9.9° | 0.0° |
| H20 | C11 | N3 | C10 | 110.1° | 120.0° |
| H21 | C11 | N3 | C10 | 129.9° | 120.0° |
| C13 | C12 | C17 | H22 | 118.3° | 119.5° |
| C12 | C13 | C14 | H23 | 121.1° | 120.0° |
| C12 | C13 | C14 | H24 | 121.1° | 120.0° |
| C12 | C13 | H23 | H24 | 116.6° | 120.0° |
| C12 | C13 | C14 | C15 | 174.0° | 81.7° |
| C12 | C13 | C14 | C16 | 65.2° | 158.3° |
| C12 | C13 | C14 | H25 | 55.3° | 38.3° |
| C13 | C12 | C17 | O3 | 114.1° | 63.5° |
| C13 | C12 | N3 | C10 | 127.9° | 59.9° |
| C13 | C12 | C17 | N4 | 68.0° | 114.4° |
| C17 | C12 | C13 | C14 | 170.9° | 52.5° |
| C17 | C12 | C13 | H23 | 68.0° | 67.4° |
| C17 | C12 | C13 | H24 | 49.8° | 172.6° |
| C12 | C17 | O3 | N4 | 177.8° | 177.9° |
| C12 | C17 | N4 | C18 | 11.0° | 0.5° |
| C12 | C17 | N4 | C19 | 173.9° | 179.2° |
| C17 | C12 | N3 | C10 | 108.9° | 178.9° |
| H22 | C12 | C13 | C14 | 52.4° | 173.9° |
| H22 | C12 | C13 | H23 | 173.5° | 53.9° |
| H22 | C12 | C13 | H24 | 68.6° | 66.0° |
| H22 | C12 | C17 | O3 | 127.5° | 177.1° |
| H22 | C12 | N3 | C10 | 10.5° | 58.2° |
| H22 | C12 | C17 | N4 | 50.3° | 5.1° |
| C14 | C13 | H23 | H24 | 116.5° | 120.0° |
| C13 | C14 | C15 | C16 | 121.9° | 120.0° |
| C13 | C14 | C15 | H25 | 118.5° | 120.0° |
| C13 | C14 | C16 | H25 | 120.3° | 120.0° |
| C13 | C14 | C15 | H26 | 180.0° | 173.9° |
| C13 | C14 | C15 | H27 | 60.0° | 53.8° |
| C13 | C14 | C15 | H28 | 60.0° | 66.1° |
| C13 | C14 | C16 | H29 | 180.0° | 47.7° |
| C13 | C14 | C16 | H30 | 60.0° | 167.7° |
| C13 | C14 | C16 | H31 | 60.0° | 72.3° |
| H23 | C13 | C14 | C15 | 52.9° | 38.3° |
| H23 | C13 | C14 | C16 | 173.7° | 81.7° |
| H23 | C13 | C14 | H25 | 65.8° | 158.3° |
| H24 | C13 | C14 | C15 | 64.9° | 158.3° |
| H24 | C13 | C14 | C16 | 55.9° | 38.3° |
| H24 | C13 | C14 | H25 | 176.4° | 81.7° |
| C15 | C14 | C16 | H25 | 119.5° | 120.0° |
| C14 | C15 | H26 | H27 | 120.0° | 120.0° |
| C14 | C15 | H26 | H28 | 120.0° | 120.0° |
| C14 | C15 | H27 | H28 | 120.0° | 119.9° |
| C15 | C14 | C16 | H29 | 59.8° | 167.7° |
| C15 | C14 | C16 | H30 | 60.2° | 72.3° |
| C15 | C14 | C16 | H31 | 179.8° | 47.7° |
| C16 | C14 | C15 | H26 | 58.1° | 66.1° |
| C16 | C14 | C15 | H27 | 178.2° | 173.8° |
| C16 | C14 | C15 | H28 | 61.8° | 53.9° |
| C14 | C16 | H29 | H30 | 120.0° | 120.0° |
| C14 | C16 | H29 | H31 | 120.0° | 120.0° |
| C14 | C16 | H30 | H31 | 120.0° | 120.1° |
| H25 | C14 | C15 | H26 | 61.4° | 53.9° |
| H25 | C14 | C15 | H27 | 58.6° | 66.2° |
| H25 | C14 | C15 | H28 | 178.6° | 173.9° |
| H25 | C14 | C16 | H29 | 59.7° | 72.3° |
| H25 | C14 | C16 | H30 | 179.7° | 47.7° |
| H25 | C14 | C16 | H31 | 60.3° | 167.7° |
| H26 | C15 | H27 | H28 | 120.0° | 120.0° |
| H29 | C16 | H30 | H31 | 120.0° | 119.9° |
| O3 | C17 | N4 | C18 | 166.7° | 178.4° |
| O3 | C17 | N4 | C19 | 8.3° | 1.4° |
| C18 | N4 | C19 | C17 | 175.6° | 179.7° |
| N4 | C18 | H32 | H33 | 120.0° | 120.0° |
| N4 | C18 | H32 | H34 | 120.0° | 120.0° |
| N4 | C18 | H33 | H34 | 120.0° | 120.0° |
| C18 | N4 | C19 | C20 | 61.6° | 24.5° |
| C18 | N4 | C19 | C23 | 60.5° | 94.0° |
| C18 | N4 | C19 | H35 | 179.2° | 143.0° |
| C19 | N4 | C18 | H32 | 180.0° | 174.2° |
| C19 | N4 | C18 | H33 | 60.0° | 54.2° |
| C19 | N4 | C18 | H34 | 60.0° | 65.8° |
| N4 | C19 | C20 | C23 | 118.4° | 118.6° |
| N4 | C19 | C20 | H35 | 120.0° | 118.9° |
| N4 | C19 | C23 | H35 | 119.5° | 121.3° |
| N4 | C19 | C20 | C21 | 171.0° | 175.3° |
| N4 | C19 | C20 | C22 | 52.6° | 64.6° |
| N4 | C19 | C20 | H36 | 69.0° | 55.3° |
| N4 | C19 | C23 | O4 | 93.2° | 73.7° |
| N4 | C19 | C23 | N5 | 79.4° | 106.9° |
| H32 | C18 | H33 | H34 | 120.0° | 120.0° |
| H32 | C18 | N4 | C17 | 4.9° | 5.5° |
| H33 | C18 | N4 | C17 | 124.9° | 125.5° |
| H34 | C18 | N4 | C17 | 115.1° | 114.5° |
| C20 | C19 | C23 | H35 | 121.4° | 120.5° |
| C19 | C20 | C21 | C22 | 120.6° | 120.0° |
| C19 | C20 | C21 | H36 | 119.8° | 120.0° |
| C19 | C20 | C22 | H36 | 121.4° | 120.0° |
| C19 | C20 | C21 | H37 | 180.0° | 60.0° |
| C19 | C20 | C21 | H38 | 60.0° | 180.0° |
| C19 | C20 | C21 | H39 | 60.0° | 59.9° |
| C19 | C20 | C22 | H40 | 180.0° | 64.3° |
| C19 | C20 | C22 | H41 | 60.0° | 175.8° |
| C19 | C20 | C22 | H42 | 60.0° | 55.8° |
| C20 | C19 | C23 | O4 | 25.9° | 44.5° |
| C20 | C19 | N4 | C17 | 113.9° | 155.8° |
| C20 | C19 | C23 | N5 | 161.4° | 134.9° |
| C23 | C19 | C20 | C21 | 70.6° | 56.7° |
| C23 | C19 | C20 | C22 | 171.0° | 176.8° |
| C23 | C19 | C20 | H36 | 49.5° | 63.2° |
| C19 | C23 | O4 | N5 | 172.3° | 179.4° |
| C19 | C23 | N5 | C24 | 17.2° | 4.9° |
| C19 | C23 | N5 | C25 | 178.9° | 174.2° |
| C23 | C19 | N4 | C17 | 124.0° | 85.7° |
| H35 | C19 | C20 | C21 | 50.9° | 65.8° |
| H35 | C19 | C20 | C22 | 67.5° | 54.2° |
| H35 | C19 | C20 | H36 | 171.0° | 174.2° |
| H35 | C19 | C23 | O4 | 147.3° | 165.0° |
| H35 | C19 | N4 | C17 | 5.3° | 37.2° |
| H35 | C19 | C23 | N5 | 40.0° | 14.4° |
| C21 | C20 | C22 | H36 | 119.7° | 120.0° |
| C20 | C21 | H37 | H38 | 120.0° | 120.0° |
| C20 | C21 | H37 | H39 | 120.0° | 120.0° |
| C20 | C21 | H38 | H39 | 120.0° | 120.1° |
| C21 | C20 | C22 | H40 | 61.1° | 175.7° |
| C21 | C20 | C22 | H41 | 58.9° | 55.7° |
| C21 | C20 | C22 | H42 | 178.9° | 64.3° |
| C22 | C20 | C21 | H37 | 59.4° | 60.0° |
| C22 | C20 | C21 | H38 | 179.4° | 60.0° |
| C22 | C20 | C21 | H39 | 60.5° | 180.0° |
| C20 | C22 | H40 | H41 | 120.0° | 120.0° |
| C20 | C22 | H40 | H42 | 120.0° | 120.0° |
| C20 | C22 | H41 | H42 | 120.0° | 120.0° |
| H36 | C20 | C21 | H37 | 60.2° | NaN° |
| H36 | C20 | C21 | H38 | 59.8° | 60.0° |
| H36 | C20 | C21 | H39 | 179.8° | 60.0° |
| H36 | C20 | C22 | H40 | 58.6° | 55.7° |
| H36 | C20 | C22 | H41 | 178.6° | 64.3° |
| H36 | C20 | C22 | H42 | 61.4° | 175.7° |
| H37 | C21 | H38 | H39 | 120.0° | 120.0° |
| H40 | C22 | H41 | H42 | 120.0° | 120.0° |
| O4 | C23 | N5 | C24 | 170.5° | 174.5° |
| O4 | C23 | N5 | C25 | 6.5° | 6.4° |
| C24 | N5 | C25 | C23 | 164.4° | 179.2° |
| N5 | C24 | H43 | H44 | 120.0° | 120.0° |
| N5 | C24 | H43 | H45 | 120.0° | 120.0° |
| N5 | C24 | H44 | H45 | 120.0° | 120.0° |
| C24 | N5 | C25 | C26 | 57.8° | 31.1° |
| C24 | N5 | C25 | C27 | 66.6° | 89.7° |
| C24 | N5 | C25 | H46 | 176.4° | 151.0° |
| C25 | N5 | C24 | H43 | 180.0° | 179.1° |
| C25 | N5 | C24 | H44 | 60.0° | 60.9° |
| C25 | N5 | C24 | H45 | 60.0° | 59.1° |
| N5 | C25 | C26 | C27 | 126.7° | 119.6° |
| N5 | C25 | C26 | H46 | 119.1° | 119.8° |
| N5 | C25 | C27 | H46 | 117.7° | 119.2° |
| N5 | C25 | C26 | O5 | 3.6° | 40.7° |
| N5 | C25 | C27 | O6 | 68.3° | 63.2° |
| N5 | C25 | C27 | C28 | 53.5° | 56.8° |
| N5 | C25 | C27 | H47 | 173.0° | 176.8° |
| N5 | C25 | C26 | N6 | 170.6° | 141.3° |
| H43 | C24 | H44 | H45 | 120.0° | 120.0° |
| H43 | C24 | N5 | C23 | 17.1° | 0.0° |
| H44 | C24 | N5 | C23 | 103.0° | 120.0° |
| H45 | C24 | N5 | C23 | 137.1° | 120.0° |
| C26 | C25 | C27 | H46 | 114.5° | 120.6° |
| C25 | C26 | O5 | N6 | 174.0° | 178.0° |
| C26 | C25 | C27 | O6 | 59.5° | 57.0° |
| C26 | C25 | C27 | C28 | 178.7° | 177.0° |
| C26 | C25 | C27 | H47 | 59.2° | 63.0° |
| C25 | C26 | N6 | C34 | 176.3° | 167.0° |
| C25 | C26 | N6 | H60 | 3.7° | 15.0° |
| C26 | C25 | N5 | C23 | 106.6° | 149.7° |
| C27 | C25 | C26 | O5 | 123.1° | 160.3° |
| C25 | C27 | O6 | C28 | 123.6° | 120.0° |
| C25 | C27 | O6 | H47 | 117.4° | 120.0° |
| C25 | C27 | C28 | H47 | 119.3° | 120.0° |
| C25 | C27 | O6 | H48 | 163.1° | 43.4° |
| C25 | C27 | C28 | C29 | 56.4° | 59.1° |
| C25 | C27 | C28 | C30 | 179.9° | 179.1° |
| C25 | C27 | C28 | H49 | 61.8° | 60.9° |
| C27 | C25 | N5 | C23 | 129.0° | 89.4° |
| C27 | C25 | C26 | N6 | 62.7° | 21.8° |
| H46 | C25 | C26 | O5 | 122.7° | 79.0° |
| H46 | C25 | C27 | O6 | 173.9° | 177.6° |
| H46 | C25 | C27 | C28 | 64.3° | 62.4° |
| H46 | C25 | C27 | H47 | 55.3° | 57.6° |
| H46 | C25 | N5 | C23 | 12.1° | 29.9° |
| H46 | C25 | C26 | N6 | 51.5° | 98.9° |
| O5 | C26 | N6 | C34 | 1.8° | 15.1° |
| O5 | C26 | N6 | H60 | 178.2° | 162.9° |
| O6 | C27 | C28 | H47 | 120.0° | 120.0° |
| O6 | C27 | C28 | C29 | 177.0° | 179.1° |
| O6 | C27 | C28 | C30 | 59.3° | 60.9° |
| O6 | C27 | C28 | H49 | 58.9° | 59.1° |
| C28 | C27 | O6 | H48 | 73.2° | 76.7° |
| C27 | C28 | C29 | C30 | 122.4° | 120.0° |
| C27 | C28 | C29 | H49 | 118.2° | 119.9° |
| C27 | C28 | C30 | H49 | 118.3° | 120.0° |
| C27 | C28 | C29 | H50 | 180.0° | 49.5° |
| C27 | C28 | C29 | H51 | 60.0° | 169.5° |
| C27 | C28 | C29 | H52 | 60.0° | 70.6° |
| C27 | C28 | C30 | C31 | 62.8° | 174.4° |
| C27 | C28 | C30 | H53 | 176.1° | 54.4° |
| C27 | C28 | C30 | H54 | 58.3° | 65.6° |
| H47 | C27 | O6 | H48 | 45.8° | 163.3° |
| H47 | C27 | C28 | C29 | 62.9° | 60.9° |
| H47 | C27 | C28 | C30 | 60.7° | 59.1° |
| H47 | C27 | C28 | H49 | 178.9° | 179.1° |
| C29 | C28 | C30 | H49 | 119.5° | 120.0° |
| C28 | C29 | H50 | H51 | 120.0° | 120.0° |
| C28 | C29 | H50 | H52 | 120.0° | 120.1° |
| C28 | C29 | H51 | H52 | 120.0° | 120.0° |
| C29 | C28 | C30 | C31 | 59.5° | 65.6° |
| C29 | C28 | C30 | H53 | 61.7° | 174.4° |
| C29 | C28 | C30 | H54 | 179.5° | 54.4° |
| C30 | C28 | C29 | H50 | 57.6° | 169.5° |
| C30 | C28 | C29 | H51 | 62.4° | 70.5° |
| C30 | C28 | C29 | H52 | 177.6° | 49.5° |
| C28 | C30 | C31 | H53 | 121.1° | 120.0° |
| C28 | C30 | C31 | H54 | 121.1° | 120.0° |
| C28 | C30 | H53 | H54 | 116.5° | 120.0° |
| C28 | C30 | C31 | C32 | 128.7° | 124.9° |
| C28 | C30 | C31 | H55 | 51.3° | 55.1° |
| H49 | C28 | C29 | H50 | 61.8° | 70.5° |
| H49 | C28 | C29 | H51 | 178.2° | 49.5° |
| H49 | C28 | C29 | H52 | 58.2° | 169.5° |
| H49 | C28 | C30 | C31 | 178.9° | 54.4° |
| H49 | C28 | C30 | H53 | 57.8° | 65.5° |
| H49 | C28 | C30 | H54 | 60.0° | 174.4° |
| H50 | C29 | H51 | H52 | 120.0° | 120.0° |
| C31 | C30 | H53 | H54 | 116.5° | 120.0° |
| C30 | C31 | C32 | H55 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 179.5° | 175.1° |
| C30 | C31 | C32 | H56 | 0.5° | 4.9° |
| H53 | C30 | C31 | C32 | 110.2° | 4.9° |
| H53 | C30 | C31 | H55 | 69.8° | 175.1° |
| H54 | C30 | C31 | C32 | 7.6° | 115.1° |
| H54 | C30 | C31 | H55 | 172.4° | 64.9° |
| C31 | C32 | C33 | H56 | 180.0° | 180.0° |
| C31 | C32 | C33 | H57 | 180.0° | 175.0° |
| C31 | C32 | C33 | H58 | 60.0° | 65.0° |
| C31 | C32 | C33 | H59 | 60.0° | 55.0° |
| H55 | C31 | C32 | C33 | 0.6° | 4.9° |
| H55 | C31 | C32 | H56 | 179.4° | 175.1° |
| C32 | C33 | H57 | H58 | 120.0° | 120.0° |
| C32 | C33 | H57 | H59 | 120.0° | 120.0° |
| C32 | C33 | H58 | H59 | 120.0° | 120.0° |
| H56 | C32 | C33 | H57 | 0.0° | 5.0° |
| H56 | C32 | C33 | H58 | 120.0° | 115.0° |
| H56 | C32 | C33 | H59 | 120.0° | 125.0° |
| H57 | C33 | H58 | H59 | 120.0° | 120.1° |
| C34 | N6 | H60 | C26 | 180.0° | 177.9° |
| N6 | C34 | C35 | C36 | 118.6° | 118.6° |
| N6 | C34 | C35 | H61 | 120.2° | 120.8° |
| N6 | C34 | C36 | H61 | 122.4° | 119.9° |
| N6 | C34 | C35 | O7 | 73.0° | 67.2° |
| N6 | C34 | C36 | C37 | 177.7° | 66.6° |
| N6 | C34 | C36 | C38 | 62.3° | 173.5° |
| N6 | C34 | C36 | H62 | 57.9° | 53.5° |
| N6 | C34 | C35 | N7 | 106.0° | 113.0° |
| H60 | N6 | C34 | C35 | 60.8° | 15.1° |
| H60 | N6 | C34 | C36 | 57.9° | 103.0° |
| H60 | N6 | C34 | H61 | 179.6° | 137.3° |
| C35 | C34 | C36 | H61 | 121.5° | 122.1° |
| C34 | C35 | O7 | N7 | 179.0° | 179.8° |
| C35 | C34 | C36 | C37 | 61.5° | 51.4° |
| C35 | C34 | C36 | C38 | 178.4° | 68.5° |
| C35 | C34 | C36 | H62 | 58.3° | 171.5° |
| C34 | C35 | N7 | C39 | 176.8° | 171.9° |
| C34 | C35 | N7 | C41 | 1.2° | 8.5° |
| C35 | C34 | N6 | C26 | 119.2° | 166.9° |
| C36 | C34 | C35 | O7 | 45.6° | 51.4° |
| C34 | C36 | C37 | C38 | 120.0° | 120.0° |
| C34 | C36 | C37 | H62 | 119.8° | 120.0° |
| C34 | C36 | C38 | H62 | 119.9° | 120.0° |
| C34 | C36 | C37 | H63 | 180.0° | 66.2° |
| C34 | C36 | C37 | H64 | 60.0° | 173.9° |
| C34 | C36 | C37 | H65 | 60.0° | 53.9° |
| C34 | C36 | C38 | H66 | 180.0° | 55.0° |
| C34 | C36 | C38 | H67 | 60.0° | 175.0° |
| C34 | C36 | C38 | H68 | 60.0° | 65.0° |
| C36 | C34 | N6 | C26 | 122.1° | 75.1° |
| C36 | C34 | C35 | N7 | 135.4° | 128.4° |
| H61 | C34 | C35 | O7 | 166.8° | 172.0° |
| H61 | C34 | C36 | C37 | 59.9° | 173.6° |
| H61 | C34 | C36 | C38 | 60.1° | 53.6° |
| H61 | C34 | C36 | H62 | 179.7° | 66.4° |
| H61 | C34 | N6 | C26 | 0.4° | 44.6° |
| H61 | C34 | C35 | N7 | 14.2° | 7.8° |
| O7 | C35 | N7 | C39 | 2.2° | 7.9° |
| O7 | C35 | N7 | C41 | 179.8° | 171.7° |
| C37 | C36 | C38 | H62 | 120.0° | 120.0° |
| C36 | C37 | H63 | H64 | 120.0° | 120.0° |
| C36 | C37 | H63 | H65 | 120.0° | 120.0° |
| C36 | C37 | H64 | H65 | 120.0° | 120.0° |
| C37 | C36 | C38 | H66 | 59.9° | 175.0° |
| C37 | C36 | C38 | H67 | 60.1° | 65.0° |
| C37 | C36 | C38 | H68 | 179.9° | 55.0° |
| C38 | C36 | C37 | H63 | 60.0° | 53.8° |
| C38 | C36 | C37 | H64 | 180.0° | 66.1° |
| C38 | C36 | C37 | H65 | 60.0° | 173.8° |
| C36 | C38 | H66 | H67 | 120.0° | 120.0° |
| C36 | C38 | H66 | H68 | 120.0° | 120.0° |
| C36 | C38 | H67 | H68 | 120.0° | 120.0° |
| H62 | C36 | C37 | H63 | 60.3° | 173.8° |
| H62 | C36 | C37 | H64 | 59.7° | 53.9° |
| H62 | C36 | C37 | H65 | 179.7° | 66.2° |
| H62 | C36 | C38 | H66 | 60.1° | 65.0° |
| H62 | C36 | C38 | H67 | 179.9° | 55.0° |
| H62 | C36 | C38 | H68 | 59.9° | 175.0° |
| H63 | C37 | H64 | H65 | 120.0° | 120.0° |
| H66 | C38 | H67 | H68 | 120.0° | 120.0° |
| C39 | N7 | C41 | C35 | 178.0° | 179.5° |
| N7 | C39 | C40 | S1 | 125.5° | 119.4° |
| N7 | C39 | C40 | H69 | 119.9° | 121.1° |
| N7 | C39 | S1 | H69 | 117.7° | 118.9° |
| N7 | C39 | C40 | O8 | 99.7° | 88.8° |
| C39 | N7 | C41 | H70 | 180.0° | 179.5° |
| C39 | N7 | C41 | H71 | 60.0° | 60.4° |
| C39 | N7 | C41 | H72 | 60.0° | 59.6° |
| N7 | C39 | S1 | C42 | 72.1° | 165.0° |
| N7 | C39 | C40 | N8 | 80.2° | 92.0° |
| C41 | N7 | C39 | C40 | 53.2° | 10.5° |
| C41 | N7 | C39 | S1 | 71.9° | 109.2° |
| C41 | N7 | C39 | H69 | 172.6° | 132.4° |
| N7 | C41 | H70 | H71 | 120.0° | 120.0° |
| N7 | C41 | H70 | H72 | 120.0° | 120.0° |
| N7 | C41 | H71 | H72 | 120.0° | 120.0° |
| C40 | C39 | S1 | H69 | 116.3° | 120.7° |
| C39 | C40 | O8 | N8 | 179.9° | 179.2° |
| C40 | C39 | S1 | C42 | 161.9° | 74.6° |
| C39 | C40 | N8 | C43 | 9.1° | 8.0° |
| C39 | C40 | N8 | C44 | 174.6° | 171.2° |
| C40 | C39 | N7 | C35 | 124.9° | 169.1° |
| S1 | C39 | C40 | O8 | 25.8° | 30.6° |
| C39 | S1 | C42 | H73 | 180.0° | 60.0° |
| C39 | S1 | C42 | H74 | 60.0° | 60.0° |
| C39 | S1 | C42 | H75 | 60.0° | 180.0° |
| S1 | C39 | N7 | C35 | 110.1° | 71.2° |
| S1 | C39 | C40 | N8 | 154.3° | 148.6° |
| H69 | C39 | C40 | O8 | 140.4° | 150.0° |
| H69 | C39 | S1 | C42 | 45.6° | 46.1° |
| H69 | C39 | N7 | C35 | 5.5° | 47.2° |
| H69 | C39 | C40 | N8 | 39.6° | 29.1° |
| O8 | C40 | N8 | C43 | 171.0° | 172.8° |
| O8 | C40 | N8 | C44 | 5.3° | 7.9° |
| H70 | C41 | H71 | H72 | 120.0° | 120.0° |
| H70 | C41 | N7 | C35 | 2.0° | 0.0° |
| H71 | C41 | N7 | C35 | 122.1° | 120.0° |
| H72 | C41 | N7 | C35 | 118.0° | 119.9° |
| S1 | C42 | H73 | H74 | 120.0° | 120.0° |
| S1 | C42 | H73 | H75 | 120.0° | 120.0° |
| S1 | C42 | H74 | H75 | 120.0° | 120.0° |
| H73 | C42 | H74 | H75 | 120.0° | 120.0° |
| C43 | N8 | C44 | C40 | 176.5° | 179.3° |
| N8 | C43 | H76 | H77 | 120.0° | 120.1° |
| N8 | C43 | H76 | H78 | 120.0° | 119.9° |
| N8 | C43 | H77 | H78 | 120.0° | 119.9° |
| C43 | N8 | C44 | C45 | 46.7° | 37.9° |
| C43 | N8 | C44 | C49 | 72.0° | 82.5° |
| C43 | N8 | C44 | H79 | 168.7° | 157.1° |
| C44 | N8 | C43 | H76 | 180.0° | 175.8° |
| C44 | N8 | C43 | H77 | 60.0° | 55.7° |
| C44 | N8 | C43 | H78 | 60.0° | 64.3° |
| N8 | C44 | C45 | C49 | 117.6° | 119.9° |
| N8 | C44 | C45 | H79 | 122.5° | 119.3° |
| N8 | C44 | C49 | H79 | 119.7° | 120.0° |
| N8 | C44 | C45 | C46 | 115.1° | 176.7° |
| N8 | C44 | C45 | H80 | 6.3° | 56.7° |
| N8 | C44 | C45 | H81 | 123.4° | 63.3° |
| N8 | C44 | C49 | O9 | 76.8° | 47.9° |
| N8 | C44 | C49 | N9 | 100.4° | 134.8° |
| H76 | C43 | H77 | H78 | 120.0° | 120.0° |
| H76 | C43 | N8 | C40 | 3.7° | 5.0° |
| H77 | C43 | N8 | C40 | 123.7° | 125.1° |
| H78 | C43 | N8 | C40 | 116.4° | 115.0° |
| C45 | C44 | C49 | H79 | 119.8° | 120.2° |
| C44 | C45 | C46 | H80 | 121.4° | 119.9° |
| C44 | C45 | C46 | H81 | 121.4° | 120.0° |
| C44 | C45 | H80 | H81 | 115.4° | 120.0° |
| C44 | C45 | C46 | C47 | 55.3° | 60.0° |
| C44 | C45 | C46 | C48 | 66.3° | 180.0° |
| C44 | C45 | C46 | H82 | 175.2° | 60.0° |
| C45 | C44 | C49 | O9 | 43.7° | 167.6° |
| C45 | C44 | N8 | C40 | 129.8° | 141.4° |
| C45 | C44 | C49 | N9 | 139.2° | 15.0° |
| C49 | C44 | C45 | C46 | 127.2° | 63.4° |
| C49 | C44 | C45 | H80 | 111.3° | 176.6° |
| C49 | C44 | C45 | H81 | 5.8° | 56.6° |
| C44 | C49 | O9 | N9 | 177.0° | 177.4° |
| C44 | C49 | N9 | C50 | 177.1° | 105.6° |
| C44 | C49 | N9 | H89 | 2.9° | 74.6° |
| C49 | C44 | N8 | C40 | 111.5° | 98.2° |
| H79 | C44 | C45 | C46 | 7.3° | 57.3° |
| H79 | C44 | C45 | H80 | 128.8° | 62.7° |
| H79 | C44 | C45 | H81 | 114.1° | 177.3° |
| H79 | C44 | C49 | O9 | 163.5° | 72.1° |
| H79 | C44 | N8 | C40 | 7.8° | 22.2° |
| H79 | C44 | C49 | N9 | 19.4° | 105.2° |
| C46 | C45 | H80 | H81 | 115.4° | 120.1° |
| C45 | C46 | C47 | C48 | 119.7° | 120.0° |
| C45 | C46 | C47 | H82 | 120.1° | 120.1° |
| C45 | C46 | C48 | H82 | 118.5° | 120.0° |
| C45 | C46 | C47 | H83 | 180.0° | 175.1° |
| C45 | C46 | C47 | H84 | 60.0° | 55.1° |
| C45 | C46 | C47 | H85 | 60.0° | 64.9° |
| C45 | C46 | C48 | H86 | 180.0° | 60.0° |
| C45 | C46 | C48 | H87 | 60.0° | 179.9° |
| C45 | C46 | C48 | H88 | 60.0° | 60.0° |
| H80 | C45 | C46 | C47 | 176.7° | 59.9° |
| H80 | C45 | C46 | C48 | 55.1° | 60.1° |
| H80 | C45 | C46 | H82 | 63.4° | 179.9° |
| H81 | C45 | C46 | C47 | 66.2° | 179.9° |
| H81 | C45 | C46 | C48 | 172.3° | 60.0° |
| H81 | C45 | C46 | H82 | 53.8° | 60.0° |
| C47 | C46 | C48 | H82 | 120.1° | 120.0° |
| C46 | C47 | H83 | H84 | 120.0° | 119.9° |
| C46 | C47 | H83 | H85 | 120.0° | 120.0° |
| C46 | C47 | H84 | H85 | 120.0° | 120.0° |
| C47 | C46 | C48 | H86 | 58.6° | 180.0° |
| C47 | C46 | C48 | H87 | 61.4° | 60.0° |
| C47 | C46 | C48 | H88 | 178.5° | 60.0° |
| C48 | C46 | C47 | H83 | 60.3° | 64.9° |
| C48 | C46 | C47 | H84 | 179.7° | 175.1° |
| C48 | C46 | C47 | H85 | 59.7° | 55.1° |
| C46 | C48 | H86 | H87 | 120.0° | 119.9° |
| C46 | C48 | H86 | H88 | 120.0° | 120.0° |
| C46 | C48 | H87 | H88 | 120.0° | 120.0° |
| H82 | C46 | C47 | H83 | 59.9° | 55.0° |
| H82 | C46 | C47 | H84 | 60.1° | 64.9° |
| H82 | C46 | C47 | H85 | 179.9° | 175.1° |
| H82 | C46 | C48 | H86 | 61.5° | 60.0° |
| H82 | C46 | C48 | H87 | 178.5° | 59.9° |
| H82 | C46 | C48 | H88 | 58.5° | 180.0° |
| H83 | C47 | H84 | H85 | 119.9° | 120.1° |
| H86 | C48 | H87 | H88 | 120.0° | 120.0° |
| O9 | C49 | N9 | C50 | 0.0° | 77.1° |
| O9 | C49 | N9 | H89 | 180.0° | 102.7° |
| C50 | N9 | H89 | C49 | 180.0° | 179.8° |
| N9 | C50 | C51 | C52 | 120.1° | 121.2° |
| N9 | C50 | C51 | H90 | 119.1° | 119.2° |
| N9 | C50 | C52 | H90 | 120.8° | 119.2° |
| N9 | C50 | C51 | O10 | 49.5° | 39.2° |
| N9 | C50 | C52 | C53 | 173.1° | 65.2° |
| N9 | C50 | C52 | C54 | 67.5° | 174.9° |
| N9 | C50 | C52 | H91 | 51.8° | 54.8° |
| N9 | C50 | C51 | N10 | 125.3° | 140.8° |
| H89 | N9 | C50 | C51 | 102.1° | 32.3° |
| H89 | N9 | C50 | C52 | 19.4° | 152.6° |
| H89 | N9 | C50 | H90 | 139.4° | 88.1° |
| C51 | C50 | C52 | H90 | 121.1° | 120.6° |
| C50 | C51 | O10 | N10 | 174.8° | 180.0° |
| C51 | C50 | C52 | C53 | 55.0° | 55.0° |
| C51 | C50 | C52 | C54 | 174.5° | 64.9° |
| C51 | C50 | C52 | H91 | 66.2° | 175.0° |
| C50 | C51 | N10 | C55 | 11.9° | 0.7° |
| C50 | C51 | N10 | C56 | 176.6° | 179.0° |
| C51 | C50 | N9 | C49 | 77.9° | 147.5° |
| C52 | C50 | C51 | O10 | 70.5° | 82.0° |
| C50 | C52 | C53 | C54 | 119.2° | 120.0° |
| C50 | C52 | C53 | H91 | 120.9° | 120.0° |
| C50 | C52 | C54 | H91 | 119.0° | 120.1° |
| C50 | C52 | C53 | H92 | 180.0° | 55.4° |
| C50 | C52 | C53 | H93 | 60.0° | 175.4° |
| C50 | C52 | C53 | H94 | 60.0° | 64.5° |
| C50 | C52 | C54 | H95 | 180.0° | 65.1° |
| C50 | C52 | C54 | H96 | 60.0° | 175.1° |
| C50 | C52 | C54 | H97 | 60.0° | 55.0° |
| C52 | C50 | N9 | C49 | 160.6° | 27.1° |
| C52 | C50 | C51 | N10 | 114.6° | 98.0° |
| H90 | C50 | C51 | O10 | 168.6° | 158.4° |
| H90 | C50 | C52 | C53 | 66.1° | 175.7° |
| H90 | C50 | C52 | C54 | 53.4° | 55.7° |
| H90 | C50 | C52 | H91 | 172.7° | 64.4° |
| H90 | C50 | N9 | C49 | 40.6° | 92.1° |
| H90 | C50 | C51 | N10 | 6.3° | 21.6° |
| O10 | C51 | N10 | C55 | 173.3° | 179.3° |
| O10 | C51 | N10 | C56 | 1.8° | 1.0° |
| C53 | C52 | C54 | H91 | 120.0° | 119.9° |
| C52 | C53 | H92 | H93 | 120.0° | 120.0° |
| C52 | C53 | H92 | H94 | 120.0° | 120.0° |
| C52 | C53 | H93 | H94 | 120.0° | 120.1° |
| C53 | C52 | C54 | H95 | 59.0° | 174.9° |
| C53 | C52 | C54 | H96 | 61.0° | 55.1° |
| C53 | C52 | C54 | H97 | 179.0° | 65.0° |
| C54 | C52 | C53 | H92 | 60.8° | 64.6° |
| C54 | C52 | C53 | H93 | 179.2° | 55.4° |
| C54 | C52 | C53 | H94 | 59.2° | 175.5° |
| C52 | C54 | H95 | H96 | 120.0° | 119.9° |
| C52 | C54 | H95 | H97 | 120.0° | 120.0° |
| C52 | C54 | H96 | H97 | 120.0° | 120.0° |
| H91 | C52 | C53 | H92 | 59.1° | 175.5° |
| H91 | C52 | C53 | H93 | 60.9° | 64.6° |
| H91 | C52 | C53 | H94 | 179.1° | 55.5° |
| H91 | C52 | C54 | H95 | 60.9° | 55.0° |
| H91 | C52 | C54 | H96 | 179.0° | 64.8° |
| H91 | C52 | C54 | H97 | 59.0° | 175.1° |
| H92 | C53 | H93 | H94 | 120.0° | 119.9° |
| H95 | C54 | H96 | H97 | 120.0° | 120.1° |
| C55 | N10 | C56 | C51 | 171.9° | 179.7° |
| N10 | C55 | H98 | H99 | 120.0° | 120.0° |
| N10 | C55 | H98 | H100 | 120.0° | 120.0° |
| N10 | C55 | H99 | H100 | 120.0° | 119.9° |
| C55 | N10 | C56 | C57 | 52.6° | 17.0° |
| C55 | N10 | C56 | C61 | 71.7° | 104.0° |
| C55 | N10 | C56 | H101 | 170.0° | 136.2° |
| C56 | N10 | C55 | H98 | 180.0° | 174.8° |
| C56 | N10 | C55 | H99 | 60.0° | 65.2° |
| C56 | N10 | C55 | H100 | 60.0° | 54.7° |
| N10 | C56 | C57 | C61 | 123.9° | 120.8° |
| N10 | C56 | C57 | H101 | 118.1° | 119.3° |
| N10 | C56 | C61 | H101 | 118.9° | 119.6° |
| N10 | C56 | C57 | C58 | 55.3° | 179.6° |
| N10 | C56 | C57 | H102 | 65.9° | 59.5° |
| N10 | C56 | C57 | H103 | 176.4° | 60.5° |
| N10 | C56 | C61 | O11 | 7.9° | 106.2° |
| N10 | C56 | C61 | N11 | 178.7° | 73.4° |
| H98 | C55 | H99 | H100 | 120.0° | 120.1° |
| H98 | C55 | N10 | C51 | 8.9° | 4.9° |
| H99 | C55 | N10 | C51 | 111.1° | 115.1° |
| H100 | C55 | N10 | C51 | 128.9° | 125.0° |
| C57 | C56 | C61 | H101 | 117.8° | 119.7° |
| C56 | C57 | C58 | H102 | 121.2° | 120.0° |
| C56 | C57 | C58 | H103 | 121.2° | 120.0° |
| C56 | C57 | H102 | H103 | 116.2° | 120.0° |
| C56 | C57 | C58 | C59 | 178.4° | 68.5° |
| C56 | C57 | C58 | C60 | 52.6° | 171.6° |
| C56 | C57 | C58 | H104 | 64.7° | 51.6° |
| C57 | C56 | C61 | O11 | 131.2° | 133.1° |
| C57 | C56 | N10 | C51 | 135.5° | 162.7° |
| C57 | C56 | C61 | N11 | 55.4° | 47.2° |
| C61 | C56 | C57 | C58 | 179.2° | 59.7° |
| C61 | C56 | C57 | H102 | 58.0° | 179.7° |
| C61 | C56 | C57 | H103 | 59.6° | 60.3° |
| C56 | C61 | O11 | N11 | 173.0° | 179.6° |
| C56 | C61 | N11 | C62 | 179.0° | 171.4° |
| C56 | C61 | N11 | H111 | 1.1° | 9.3° |
| C61 | C56 | N10 | C51 | 100.2° | 76.3° |
| H101 | C56 | C57 | C58 | 62.8° | 60.2° |
| H101 | C56 | C57 | H102 | 176.0° | 59.8° |
| H101 | C56 | C57 | H103 | 58.4° | 179.8° |
| H101 | C56 | C61 | O11 | 111.0° | 13.4° |
| H101 | C56 | N10 | C51 | 18.1° | 43.5° |
| H101 | C56 | C61 | N11 | 62.4° | 167.0° |
| C58 | C57 | H102 | H103 | 116.2° | 119.9° |
| C57 | C58 | C59 | C60 | 123.7° | 120.0° |
| C57 | C58 | C59 | H104 | 116.5° | 120.1° |
| C57 | C58 | C60 | H104 | 117.2° | 120.1° |
| C57 | C58 | C59 | H105 | 180.0° | 64.9° |
| C57 | C58 | C59 | H106 | 60.0° | 175.0° |
| C57 | C58 | C59 | H107 | 60.0° | 55.0° |
| C57 | C58 | C60 | H108 | 180.0° | 60.0° |
| C57 | C58 | C60 | H109 | 60.0° | 180.0° |
| C57 | C58 | C60 | H110 | 60.0° | 60.0° |
| H102 | C57 | C58 | C59 | 60.5° | 51.6° |
| H102 | C57 | C58 | C60 | 173.8° | 68.4° |
| H102 | C57 | C58 | H104 | 56.5° | 171.6° |
| H103 | C57 | C58 | C59 | 57.1° | 171.5° |
| H103 | C57 | C58 | C60 | 68.6° | 51.6° |
| H103 | C57 | C58 | H104 | 174.1° | 68.4° |
| C59 | C58 | C60 | H104 | 120.1° | 120.0° |
| C58 | C59 | H105 | H106 | 120.0° | 120.0° |
| C58 | C59 | H105 | H107 | 120.0° | 119.9° |
| C58 | C59 | H106 | H107 | 120.0° | 119.9° |
| C59 | C58 | C60 | H108 | 57.3° | 180.0° |
| C59 | C58 | C60 | H109 | 62.8° | 60.0° |
| C59 | C58 | C60 | H110 | 177.2° | 60.0° |
| C60 | C58 | C59 | H105 | 56.3° | 55.1° |
| C60 | C58 | C59 | H106 | 176.2° | 65.0° |
| C60 | C58 | C59 | H107 | 63.8° | 175.0° |
| C58 | C60 | H108 | H109 | 120.1° | 120.0° |
| C58 | C60 | H108 | H110 | 120.0° | 120.0° |
| C58 | C60 | H109 | H110 | 120.0° | 120.0° |
| H104 | C58 | C59 | H105 | 63.5° | 175.0° |
| H104 | C58 | C59 | H106 | 56.4° | 54.9° |
| H104 | C58 | C59 | H107 | 176.4° | 65.0° |
| H104 | C58 | C60 | H108 | 62.8° | 60.0° |
| H104 | C58 | C60 | H109 | 177.2° | 59.9° |
| H104 | C58 | C60 | H110 | 57.2° | 180.0° |
| H105 | C59 | H106 | H107 | 120.0° | 120.0° |
| H108 | C60 | H109 | H110 | 119.9° | 120.0° |
| O11 | C61 | N11 | C62 | 7.5° | 9.0° |
| O11 | C61 | N11 | H111 | 172.4° | 170.3° |
| C62 | N11 | H111 | C61 | 180.0° | 179.2° |
| N11 | C62 | C63 | C64 | 118.4° | 120.4° |
| N11 | C62 | C63 | H112 | 120.4° | 120.1° |
| N11 | C62 | C64 | H112 | 122.3° | 119.8° |
| N11 | C62 | C63 | O12 | 12.9° | 112.2° |
| N11 | C62 | C64 | H113 | 180.0° | 60.0° |
| N11 | C62 | C64 | H114 | 60.0° | 180.0° |
| N11 | C62 | C64 | H115 | 60.0° | 60.0° |
| N11 | C62 | C63 | N1 | 165.9° | 67.9° |
| H111 | N11 | C62 | C63 | 99.4° | 60.5° |
| H111 | N11 | C62 | C64 | 19.3° | 60.1° |
| H111 | N11 | C62 | H112 | 141.0° | 179.5° |
| C63 | C62 | C64 | H112 | 121.1° | 119.8° |
| C62 | C63 | O12 | N1 | 178.8° | 179.9° |
| C63 | C62 | C64 | H113 | 63.4° | 60.5° |
| C63 | C62 | C64 | H114 | 176.5° | 59.5° |
| C63 | C62 | C64 | H115 | 56.6° | 179.5° |
| C63 | C62 | N11 | C61 | 80.7° | 118.8° |
| C64 | C62 | C63 | O12 | 105.5° | 127.4° |
| C62 | C64 | H113 | H114 | 120.0° | 120.0° |
| C62 | C64 | H113 | H115 | 120.0° | 120.0° |
| C62 | C64 | H114 | H115 | 120.0° | 120.0° |
| C64 | C62 | C63 | N1 | 75.6° | 52.5° |
| C64 | C62 | N11 | C61 | 160.6° | 120.7° |
| H112 | C62 | C63 | O12 | 133.3° | 7.8° |
| H112 | C62 | C64 | H113 | 57.8° | 179.8° |
| H112 | C62 | C64 | H114 | 62.3° | 60.2° |
| H112 | C62 | C64 | H115 | 177.8° | 59.8° |
| H112 | C62 | C63 | N1 | 45.6° | 172.0° |
| H112 | C62 | N11 | C61 | 39.0° | 1.2° |
| H113 | C64 | H114 | H115 | 120.0° | 120.0° |
