PRD_001123
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | C5 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | sing | 1.45Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| N1 | C7 | sing | 1.48Å | 1.46Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| N2 | C13 | sing | 1.48Å | 1.46Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| N3 | C19 | sing | 1.47Å | 1.47Å | |
| N3 | C20 | sing | 1.48Å | 1.46Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | C24 | sing | 1.51Å | 1.54Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.56Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | O5 | doub | 1.21Å | 1.23Å | |
| N4 | C25 | sing | 1.47Å | 1.47Å | |
| N4 | C26 | sing | 1.48Å | 1.46Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.24Å | |
| C28 | O7 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| O7 | H49 | sing | 0.97Å | 0.95Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.31Å | 1.33Å | |
| C32 | H56 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.51Å | 1.54Å | |
| C33 | H57 | sing | 1.08Å | 1.08Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| N5 | C35 | sing | 1.48Å | 1.46Å | |
| N5 | H61 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.23Å | |
| C37 | O9 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| O9 | H64 | sing | 0.97Å | 0.95Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| N6 | C39 | sing | 1.48Å | 1.46Å | |
| N6 | C41 | sing | 1.46Å | 1.46Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | O10 | doub | 1.21Å | 1.24Å | |
| C41 | H70 | sing | 1.09Å | 1.10Å | |
| C41 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| N7 | C42 | sing | 1.46Å | 1.46Å | |
| N7 | C43 | sing | 1.48Å | 1.46Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.54Å | |
| C43 | C48 | sing | 1.51Å | 1.54Å | |
| C43 | H76 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.54Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.53Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C46 | H80 | sing | 1.09Å | 1.10Å | |
| C46 | H81 | sing | 1.09Å | 1.10Å | |
| 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 | O11 | doub | 1.21Å | 1.24Å | |
| N8 | C49 | sing | 1.48Å | 1.47Å | |
| N8 | H86 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.54Å | |
| C49 | C51 | sing | 1.53Å | 1.54Å | |
| C49 | H87 | sing | 1.09Å | 1.10Å | |
| C50 | O12 | doub | 1.21Å | 1.24Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | H88 | sing | 1.09Å | 1.10Å | |
| C51 | H89 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.51Å | |
| C52 | C54 | sing | 1.53Å | 1.51Å | |
| C52 | H90 | sing | 1.09Å | 1.10Å | |
| C53 | H91 | sing | 1.09Å | 1.10Å | |
| C53 | H92 | sing | 1.09Å | 1.10Å | |
| C53 | H93 | sing | 1.09Å | 1.10Å | |
| C54 | H94 | sing | 1.09Å | 1.10Å | |
| C54 | H95 | sing | 1.09Å | 1.10Å | |
| C54 | H96 | sing | 1.09Å | 1.10Å | |
| N9 | C55 | sing | 1.47Å | 1.47Å | |
| N9 | C56 | sing | 1.48Å | 1.47Å | |
| C55 | H97 | sing | 1.09Å | 1.10Å | |
| C55 | H98 | sing | 1.09Å | 1.10Å | |
| C55 | H99 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.54Å | |
| C56 | C61 | sing | 1.51Å | 1.54Å | |
| C56 | H100 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.53Å | |
| C57 | H101 | sing | 1.09Å | 1.10Å | |
| C57 | H102 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.51Å | |
| C58 | C60 | sing | 1.53Å | 1.52Å | |
| C58 | H103 | sing | 1.09Å | 1.10Å | |
| C59 | H104 | sing | 1.09Å | 1.10Å | |
| C59 | H105 | sing | 1.09Å | 1.10Å | |
| C59 | H106 | sing | 1.09Å | 1.10Å | |
| C60 | H107 | sing | 1.09Å | 1.10Å | |
| C60 | H108 | sing | 1.09Å | 1.10Å | |
| C60 | H109 | sing | 1.09Å | 1.10Å | |
| C61 | O13 | doub | 1.21Å | 1.24Å | |
| N10 | C62 | sing | 1.48Å | 1.46Å | |
| N10 | H110 | sing | 0.97Å | 1.00Å | |
| C62 | C63 | sing | 1.51Å | 1.53Å | |
| C62 | C64 | sing | 1.53Å | 1.53Å | |
| C62 | H111 | sing | 1.09Å | 1.10Å | |
| C63 | O14 | doub | 1.21Å | 1.24Å | |
| C64 | H112 | sing | 1.09Å | 1.10Å | |
| C64 | H113 | sing | 1.09Å | 1.10Å | |
| C64 | H114 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.36Å | 1.33Å | |
| O2 | C63 | sing | 1.34Å | 1.33Å | |
| C12 | N2 | sing | 1.36Å | 1.33Å | |
| C14 | N3 | sing | 1.36Å | 1.33Å | |
| C24 | N4 | sing | 1.36Å | 1.34Å | |
| C27 | N5 | sing | 1.37Å | 1.33Å | |
| C36 | N6 | sing | 1.36Å | 1.33Å | |
| C40 | N7 | sing | 1.36Å | 1.33Å | |
| C48 | N8 | sing | 1.36Å | 1.34Å | |
| C50 | N9 | sing | 1.36Å | 1.34Å | |
| C61 | N10 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 113.2° | 109.4° |
| C2 | C1 | O2 | 103.2° | 109.4° |
| C2 | C1 | H1 | 108.8° | 109.4° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | C4 | 111.2° | 109.4° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| C5 | C1 | O2 | 111.8° | 109.7° |
| C5 | C1 | H1 | 109.4° | 109.4° |
| C1 | C5 | O1 | 120.3° | 120.7° |
| C1 | C5 | N1 | 116.8° | 118.6° |
| O2 | C1 | H1 | 110.3° | 109.4° |
| C1 | O2 | C63 | 119.5° | 117.0° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C4 | C2 | H2 | 108.3° | 109.4° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C4 | H7 | 109.4° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| O1 | C5 | N1 | 122.8° | 120.7° |
| C6 | N1 | C7 | 117.2° | 122.0° |
| N1 | C6 | H9 | 109.5° | 109.4° |
| N1 | C6 | H10 | 109.5° | 109.5° |
| N1 | C6 | H11 | 109.5° | 109.4° |
| C6 | N1 | C5 | 119.3° | 122.0° |
| N1 | C7 | C8 | 110.3° | 109.6° |
| N1 | C7 | C12 | 108.4° | 108.5° |
| N1 | C7 | H12 | 109.8° | 109.7° |
| C7 | N1 | C5 | 121.2° | 115.9° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C8 | C7 | C12 | 110.3° | 109.6° |
| C8 | C7 | H12 | 109.0° | 109.6° |
| C7 | C8 | C9 | 117.4° | 109.5° |
| C7 | C8 | H13 | 107.4° | 109.5° |
| C7 | C8 | H14 | 107.4° | 109.4° |
| C12 | C7 | H12 | 109.0° | 109.8° |
| C7 | C12 | O3 | 120.8° | 120.3° |
| C7 | C12 | N2 | 116.1° | 119.3° |
| C9 | C8 | H13 | 107.5° | 109.5° |
| C9 | C8 | H14 | 107.5° | 109.5° |
| C8 | C9 | C10 | 109.0° | 109.5° |
| C8 | C9 | C11 | 109.9° | 109.5° |
| C8 | C9 | H15 | 109.1° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.4° |
| C10 | C9 | C11 | 110.2° | 109.5° |
| C10 | C9 | H15 | 109.3° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C11 | C9 | H15 | 109.4° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| C9 | C11 | H20 | 109.4° | 109.4° |
| C9 | C11 | H21 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| O3 | C12 | N2 | 122.2° | 120.4° |
| C13 | N2 | H22 | 119.3° | 121.7° |
| N2 | C13 | C14 | 112.1° | 108.9° |
| N2 | C13 | C15 | 109.1° | 109.6° |
| N2 | C13 | H23 | 109.5° | 109.6° |
| C13 | N2 | C12 | 121.5° | 116.7° |
| H22 | N2 | C12 | 119.3° | 121.6° |
| C14 | C13 | C15 | 109.0° | 109.5° |
| C14 | C13 | H23 | 108.6° | 109.5° |
| C13 | C14 | O4 | 120.4° | 120.5° |
| C13 | C14 | N3 | 117.2° | 119.0° |
| C15 | C13 | H23 | 108.6° | 109.6° |
| C13 | C15 | C16 | 116.8° | 109.5° |
| C13 | C15 | H24 | 107.6° | 109.5° |
| C13 | C15 | H25 | 107.6° | 109.5° |
| O4 | C14 | N3 | 122.4° | 120.5° |
| C16 | C15 | H24 | 107.6° | 109.5° |
| C16 | C15 | H25 | 107.6° | 109.5° |
| C15 | C16 | C17 | 109.2° | 109.5° |
| C15 | C16 | C18 | 110.3° | 109.5° |
| C15 | C16 | H26 | 108.7° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.4° |
| C17 | C16 | C18 | 111.0° | 109.4° |
| C17 | C16 | H26 | 108.8° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.5° |
| C16 | C17 | H28 | 109.4° | 109.4° |
| C16 | C17 | H29 | 109.5° | 109.4° |
| C18 | C16 | H26 | 108.8° | 109.5° |
| C16 | C18 | H30 | 109.5° | 109.4° |
| C16 | C18 | H31 | 109.5° | 109.5° |
| C16 | C18 | H32 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H29 | 109.4° | 109.5° |
| H28 | C17 | H29 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H32 | 109.4° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| C19 | N3 | C20 | 116.1° | 122.1° |
| N3 | C19 | H33 | 109.5° | 109.5° |
| N3 | C19 | H34 | 109.5° | 109.5° |
| N3 | C19 | H35 | 109.5° | 109.4° |
| C19 | N3 | C14 | 124.6° | 122.1° |
| N3 | C20 | C21 | 112.7° | 109.6° |
| N3 | C20 | C24 | 109.3° | 108.8° |
| N3 | C20 | H36 | 109.3° | 109.6° |
| C20 | N3 | C14 | 119.2° | 115.8° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.4° |
| C21 | C20 | C24 | 109.1° | 109.6° |
| C21 | C20 | H36 | 108.1° | 109.6° |
| C20 | C21 | C22 | 108.8° | 109.5° |
| C20 | C21 | C23 | 111.2° | 109.5° |
| C20 | C21 | H37 | 108.6° | 109.5° |
| C24 | C20 | H36 | 108.3° | 109.7° |
| C20 | C24 | O5 | 119.5° | 120.5° |
| C20 | C24 | N4 | 117.2° | 119.1° |
| C22 | C21 | C23 | 110.8° | 109.5° |
| C22 | C21 | H37 | 109.0° | 109.5° |
| C21 | C22 | H38 | 109.5° | 109.4° |
| C21 | C22 | H39 | 109.4° | 109.5° |
| C21 | C22 | H40 | 109.5° | 109.4° |
| C23 | C21 | H37 | 108.4° | 109.4° |
| C21 | C23 | H41 | 109.5° | 109.5° |
| C21 | C23 | H42 | 109.4° | 109.5° |
| C21 | C23 | H43 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| H38 | C22 | H40 | 109.4° | 109.5° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H41 | C23 | H43 | 109.5° | 109.4° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| O5 | C24 | N4 | 121.2° | 120.4° |
| C25 | N4 | C26 | 117.4° | 121.6° |
| N4 | C25 | H44 | 109.5° | 109.5° |
| N4 | C25 | H45 | 109.5° | 109.5° |
| N4 | C25 | H46 | 109.5° | 109.5° |
| C25 | N4 | C24 | 122.4° | 121.6° |
| N4 | C26 | C27 | 114.2° | 108.9° |
| N4 | C26 | C28 | 113.6° | 109.6° |
| N4 | C26 | H47 | 106.8° | 109.6° |
| C26 | N4 | C24 | 118.1° | 116.8° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H44 | C25 | H46 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.4° |
| C27 | C26 | C28 | 109.8° | 109.6° |
| C27 | C26 | H47 | 105.9° | 109.6° |
| C26 | C27 | O6 | 121.5° | 120.7° |
| C26 | C27 | N5 | 115.2° | 118.8° |
| C28 | C26 | H47 | 105.8° | 109.7° |
| C26 | C28 | O7 | 109.3° | 109.5° |
| C26 | C28 | C29 | 113.0° | 109.5° |
| C26 | C28 | H48 | 107.7° | 109.5° |
| O6 | C27 | N5 | 122.6° | 120.6° |
| O7 | C28 | C29 | 109.5° | 109.5° |
| O7 | C28 | H48 | 109.3° | 109.5° |
| C28 | O7 | H49 | 109.5° | 114.0° |
| C29 | C28 | H48 | 107.8° | 109.4° |
| C28 | C29 | C30 | 110.8° | 109.5° |
| C28 | C29 | C31 | 109.4° | 109.5° |
| C28 | C29 | H50 | 108.4° | 109.5° |
| C30 | C29 | C31 | 111.1° | 109.5° |
| C30 | C29 | H50 | 108.5° | 109.5° |
| C29 | C30 | H51 | 109.5° | 109.5° |
| C29 | C30 | H52 | 109.5° | 109.5° |
| C29 | C30 | H53 | 109.5° | 109.5° |
| C31 | C29 | H50 | 108.5° | 109.4° |
| C29 | C31 | C32 | 117.7° | 109.4° |
| C29 | C31 | H54 | 107.4° | 109.5° |
| C29 | C31 | H55 | 107.4° | 109.4° |
| H51 | C30 | H52 | 109.5° | 109.5° |
| H51 | C30 | H53 | 109.4° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.4° |
| C32 | C31 | H54 | 107.4° | 109.5° |
| C32 | C31 | H55 | 107.4° | 109.5° |
| C31 | C32 | C33 | 126.8° | 120.0° |
| C31 | C32 | H56 | 116.6° | 120.0° |
| H54 | C31 | H55 | 109.5° | 109.5° |
| C33 | C32 | H56 | 116.6° | 120.0° |
| C32 | C33 | C34 | 124.3° | 120.0° |
| C32 | C33 | H57 | 117.8° | 120.0° |
| C34 | C33 | H57 | 117.9° | 120.0° |
| C33 | C34 | H58 | 109.5° | 109.4° |
| C33 | C34 | H59 | 109.5° | 109.5° |
| C33 | C34 | H60 | 109.4° | 109.5° |
| H58 | C34 | H59 | 109.5° | 109.5° |
| H58 | C34 | H60 | 109.4° | 109.5° |
| H59 | C34 | H60 | 109.5° | 109.5° |
| C35 | N5 | H61 | 118.8° | 122.1° |
| N5 | C35 | C36 | 110.6° | 108.7° |
| N5 | C35 | C37 | 110.5° | 109.6° |
| N5 | C35 | H62 | 109.8° | 109.6° |
| C35 | N5 | C27 | 122.4° | 115.8° |
| H61 | N5 | C27 | 118.8° | 122.1° |
| C36 | C35 | C37 | 108.6° | 109.6° |
| C36 | C35 | H62 | 108.7° | 109.5° |
| C35 | C36 | O8 | 120.0° | 120.4° |
| C35 | C36 | N6 | 117.3° | 119.1° |
| C37 | C35 | H62 | 108.6° | 109.8° |
| C35 | C37 | O9 | 109.4° | 109.5° |
| C35 | C37 | C38 | 110.8° | 109.5° |
| C35 | C37 | H63 | 108.9° | 109.5° |
| O8 | C36 | N6 | 122.2° | 120.4° |
| O9 | C37 | C38 | 108.2° | 109.5° |
| O9 | C37 | H63 | 110.5° | 109.5° |
| C37 | O9 | H64 | 109.5° | 114.0° |
| C38 | C37 | H63 | 109.0° | 109.5° |
| C37 | C38 | H65 | 109.5° | 109.5° |
| C37 | C38 | H66 | 109.4° | 109.5° |
| C37 | C38 | H67 | 109.5° | 109.5° |
| H65 | C38 | H66 | 109.5° | 109.5° |
| H65 | C38 | H67 | 109.5° | 109.4° |
| H66 | C38 | H67 | 109.5° | 109.4° |
| C39 | N6 | C41 | 112.5° | 121.7° |
| N6 | C39 | C40 | 112.7° | 108.9° |
| N6 | C39 | H68 | 108.6° | 109.5° |
| N6 | C39 | H69 | 108.7° | 109.6° |
| C39 | N6 | C36 | 120.3° | 116.7° |
| N6 | C41 | H70 | 109.5° | 109.4° |
| N6 | C41 | H71 | 109.5° | 109.5° |
| N6 | C41 | H72 | 109.4° | 109.4° |
| C41 | N6 | C36 | 127.1° | 121.7° |
| C40 | C39 | H68 | 108.7° | 109.6° |
| C40 | C39 | H69 | 108.7° | 109.6° |
| C39 | C40 | O10 | 120.5° | 120.6° |
| C39 | C40 | N7 | 116.8° | 118.9° |
| H68 | C39 | H69 | 109.5° | 109.7° |
| O10 | C40 | N7 | 122.6° | 120.6° |
| H70 | C41 | H71 | 109.5° | 109.5° |
| H70 | C41 | H72 | 109.5° | 109.5° |
| H71 | C41 | H72 | 109.5° | 109.5° |
| C42 | N7 | C43 | 117.4° | 122.1° |
| N7 | C42 | H73 | 109.5° | 109.5° |
| N7 | C42 | H74 | 109.5° | 109.5° |
| N7 | C42 | H75 | 109.4° | 109.5° |
| C42 | N7 | C40 | 119.4° | 122.1° |
| N7 | C43 | C44 | 110.3° | 109.6° |
| N7 | C43 | C48 | 110.4° | 108.6° |
| N7 | C43 | H76 | 109.1° | 109.6° |
| C43 | N7 | C40 | 121.0° | 115.8° |
| H73 | C42 | H74 | 109.5° | 109.4° |
| H73 | C42 | H75 | 109.5° | 109.5° |
| H74 | C42 | H75 | 109.5° | 109.5° |
| C44 | C43 | C48 | 110.8° | 109.6° |
| C44 | C43 | H76 | 108.1° | 109.6° |
| C43 | C44 | C45 | 121.6° | 109.4° |
| C43 | C44 | H77 | 106.4° | 109.4° |
| C43 | C44 | H78 | 106.3° | 109.4° |
| C48 | C43 | H76 | 108.1° | 109.7° |
| C43 | C48 | O11 | 120.4° | 120.5° |
| C43 | C48 | N8 | 116.5° | 119.1° |
| C45 | C44 | H77 | 106.3° | 109.5° |
| C45 | C44 | H78 | 106.4° | 109.5° |
| C44 | C45 | C46 | 111.2° | 109.4° |
| C44 | C45 | C47 | 111.3° | 109.4° |
| C44 | C45 | H79 | 107.9° | 109.5° |
| H77 | C44 | H78 | 109.5° | 109.6° |
| C46 | C45 | C47 | 110.1° | 109.5° |
| C46 | C45 | H79 | 108.1° | 109.5° |
| C45 | C46 | H80 | 109.5° | 109.5° |
| C45 | C46 | H81 | 109.5° | 109.5° |
| C45 | C46 | H82 | 109.4° | 109.5° |
| C47 | C45 | H79 | 108.1° | 109.5° |
| C45 | C47 | H83 | 109.5° | 109.5° |
| C45 | C47 | H84 | 109.5° | 109.5° |
| C45 | C47 | H85 | 109.5° | 109.4° |
| H80 | C46 | H81 | 109.4° | 109.5° |
| H80 | C46 | H82 | 109.5° | 109.5° |
| H81 | C46 | H82 | 109.5° | 109.5° |
| H83 | C47 | H84 | 109.5° | 109.5° |
| H83 | C47 | H85 | 109.4° | 109.5° |
| H84 | C47 | H85 | 109.5° | 109.4° |
| O11 | C48 | N8 | 122.8° | 120.5° |
| C49 | N8 | H86 | 119.2° | 121.7° |
| N8 | C49 | C50 | 111.3° | 108.8° |
| N8 | C49 | C51 | 110.9° | 109.5° |
| N8 | C49 | H87 | 109.0° | 109.6° |
| C49 | N8 | C48 | 121.7° | 116.7° |
| H86 | N8 | C48 | 119.2° | 121.6° |
| C50 | C49 | C51 | 109.5° | 109.6° |
| C50 | C49 | H87 | 108.1° | 109.6° |
| C49 | C50 | O12 | 120.1° | 120.4° |
| C49 | C50 | N9 | 116.8° | 119.1° |
| C51 | C49 | H87 | 108.0° | 109.7° |
| C49 | C51 | C52 | 120.9° | 109.5° |
| C49 | C51 | H88 | 106.5° | 109.5° |
| C49 | C51 | H89 | 106.6° | 109.5° |
| O12 | C50 | N9 | 122.2° | 120.5° |
| C52 | C51 | H88 | 106.5° | 109.5° |
| C52 | C51 | H89 | 106.5° | 109.5° |
| C51 | C52 | C53 | 110.1° | 109.5° |
| C51 | C52 | C54 | 110.8° | 109.5° |
| C51 | C52 | H90 | 108.2° | 109.5° |
| H88 | C51 | H89 | 109.5° | 109.5° |
| C53 | C52 | C54 | 110.6° | 109.5° |
| C53 | C52 | H90 | 108.5° | 109.5° |
| C52 | C53 | H91 | 109.5° | 109.4° |
| C52 | C53 | H92 | 109.5° | 109.4° |
| C52 | C53 | H93 | 109.5° | 109.4° |
| C54 | C52 | H90 | 108.5° | 109.5° |
| C52 | C54 | H94 | 109.5° | 109.5° |
| C52 | C54 | H95 | 109.5° | 109.5° |
| C52 | C54 | H96 | 109.4° | 109.4° |
| H91 | C53 | H92 | 109.5° | 109.6° |
| H91 | C53 | H93 | 109.4° | 109.5° |
| H92 | C53 | H93 | 109.5° | 109.4° |
| H94 | C54 | H95 | 109.5° | 109.5° |
| H94 | C54 | H96 | 109.5° | 109.5° |
| H95 | C54 | H96 | 109.5° | 109.5° |
| C55 | N9 | C56 | 117.5° | 122.2° |
| N9 | C55 | H97 | 109.5° | 109.5° |
| N9 | C55 | H98 | 109.5° | 109.4° |
| N9 | C55 | H99 | 109.5° | 109.4° |
| C55 | N9 | C50 | 117.7° | 122.2° |
| N9 | C56 | C57 | 110.7° | 109.6° |
| N9 | C56 | C61 | 112.2° | 109.0° |
| N9 | C56 | H100 | 108.6° | 109.6° |
| C56 | N9 | C50 | 121.4° | 115.7° |
| H97 | C55 | H98 | 109.5° | 109.5° |
| H97 | C55 | H99 | 109.5° | 109.5° |
| H98 | C55 | H99 | 109.5° | 109.5° |
| C57 | C56 | C61 | 109.6° | 109.5° |
| C57 | C56 | H100 | 107.8° | 109.5° |
| C56 | C57 | C58 | 122.7° | 109.5° |
| C56 | C57 | H101 | 106.1° | 109.4° |
| C56 | C57 | H102 | 106.1° | 109.4° |
| C61 | C56 | H100 | 107.7° | 109.6° |
| C56 | C61 | O13 | 120.6° | 120.5° |
| C56 | C61 | N10 | 114.8° | 119.0° |
| C58 | C57 | H101 | 106.1° | 109.5° |
| C58 | C57 | H102 | 106.1° | 109.5° |
| C57 | C58 | C59 | 107.9° | 109.5° |
| C57 | C58 | C60 | 113.0° | 109.5° |
| C57 | C58 | H103 | 108.7° | 109.5° |
| H101 | C57 | H102 | 109.5° | 109.5° |
| C59 | C58 | C60 | 109.5° | 109.5° |
| C59 | C58 | H103 | 108.9° | 109.5° |
| C58 | C59 | H104 | 109.5° | 109.5° |
| C58 | C59 | H105 | 109.5° | 109.4° |
| C58 | C59 | H106 | 109.5° | 109.4° |
| C60 | C58 | H103 | 108.8° | 109.4° |
| C58 | C60 | H107 | 109.5° | 109.4° |
| C58 | C60 | H108 | 109.4° | 109.4° |
| C58 | C60 | H109 | 109.5° | 109.5° |
| H104 | C59 | H105 | 109.5° | 109.4° |
| H104 | C59 | H106 | 109.5° | 109.5° |
| H105 | C59 | H106 | 109.5° | 109.5° |
| H107 | C60 | H108 | 109.5° | 109.5° |
| H107 | C60 | H109 | 109.4° | 109.5° |
| H108 | C60 | H109 | 109.5° | 109.5° |
| O13 | C61 | N10 | 122.3° | 120.5° |
| C62 | N10 | H110 | 118.6° | 121.7° |
| N10 | C62 | C63 | 113.2° | 109.1° |
| N10 | C62 | C64 | 109.8° | 109.5° |
| N10 | C62 | H111 | 108.6° | 109.6° |
| C62 | N10 | C61 | 122.8° | 116.8° |
| H110 | N10 | C61 | 118.6° | 121.6° |
| C63 | C62 | C64 | 109.8° | 109.5° |
| C63 | C62 | H111 | 107.6° | 109.6° |
| C62 | C63 | O14 | 120.8° | 120.1° |
| C62 | C63 | O2 | 112.0° | 119.9° |
| C64 | C62 | H111 | 107.7° | 109.6° |
| C62 | C64 | H112 | 109.5° | 109.4° |
| C62 | C64 | H113 | 109.5° | 109.5° |
| C62 | C64 | H114 | 109.5° | 109.5° |
| O14 | C63 | O2 | 122.0° | 120.1° |
| H112 | C64 | H113 | 109.5° | 109.5° |
| H112 | C64 | H114 | 109.5° | 109.5° |
| H113 | C64 | H114 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O2 | 116.0° | 120.1° |
| C2 | C1 | C5 | H1 | 121.5° | 119.9° |
| C2 | C1 | O2 | H1 | 116.1° | 119.9° |
| C1 | C2 | C3 | C4 | 123.7° | 119.9° |
| C1 | C2 | C3 | H2 | 118.0° | 120.1° |
| C1 | C2 | C4 | H2 | 118.1° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 64.9° |
| C1 | C2 | C3 | H4 | 60.0° | 175.1° |
| C1 | C2 | C3 | H5 | 60.0° | 55.2° |
| C1 | C2 | C4 | H6 | 180.0° | 60.0° |
| C1 | C2 | C4 | H7 | 60.0° | 180.0° |
| C1 | C2 | C4 | H8 | 60.0° | 60.1° |
| C2 | C1 | C5 | O1 | 88.4° | 94.3° |
| C2 | C1 | C5 | N1 | 92.1° | 85.8° |
| C2 | C1 | O2 | C63 | 139.6° | 16.9° |
| C5 | C1 | O2 | H1 | 121.9° | 120.1° |
| C5 | C1 | C2 | C3 | 83.4° | 58.1° |
| C5 | C1 | C2 | C4 | 39.8° | 61.8° |
| C5 | C1 | C2 | H2 | 158.3° | 178.2° |
| C1 | C5 | O1 | N1 | 179.4° | 180.0° |
| C1 | C5 | N1 | C6 | 17.2° | 6.2° |
| C1 | C5 | N1 | C7 | 179.5° | 173.9° |
| C5 | C1 | O2 | C63 | 98.5° | 137.0° |
| O2 | C1 | C2 | C3 | 155.6° | 178.4° |
| O2 | C1 | C2 | C4 | 81.2° | 58.4° |
| O2 | C1 | C2 | H2 | 37.3° | 61.5° |
| O2 | C1 | C5 | O1 | 27.6° | 25.8° |
| C1 | O2 | C63 | C62 | 179.6° | 178.1° |
| C1 | O2 | C63 | O14 | 24.9° | 1.9° |
| O2 | C1 | C5 | N1 | 151.8° | 154.2° |
| H1 | C1 | C2 | C3 | 38.5° | 61.7° |
| H1 | C1 | C2 | C4 | 161.7° | 178.3° |
| H1 | C1 | C2 | H2 | 79.9° | 58.3° |
| H1 | C1 | C5 | O1 | 150.0° | 145.9° |
| H1 | C1 | C5 | N1 | 29.4° | 34.1° |
| H1 | C1 | O2 | C63 | 23.5° | 102.9° |
| C3 | C2 | C4 | H2 | 118.3° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 119.9° |
| C3 | C2 | C4 | H6 | 56.4° | 180.0° |
| C3 | C2 | C4 | H7 | 63.6° | 60.0° |
| C3 | C2 | C4 | H8 | 176.4° | 59.9° |
| C4 | C2 | C3 | H3 | 56.3° | 55.1° |
| C4 | C2 | C3 | H4 | 176.3° | 64.9° |
| C4 | C2 | C3 | H5 | 63.7° | 175.1° |
| C2 | C4 | H6 | H7 | 120.0° | 120.0° |
| C2 | C4 | H6 | H8 | 120.0° | 120.1° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 62.0° | 175.1° |
| H2 | C2 | C3 | H4 | 58.0° | 55.1° |
| H2 | C2 | C3 | H5 | 178.0° | 64.9° |
| H2 | C2 | C4 | H6 | 61.9° | 59.9° |
| H2 | C2 | C4 | H7 | 178.1° | 60.0° |
| H2 | C2 | C4 | H8 | 58.1° | 180.0° |
| H3 | C3 | H4 | H5 | 120.0° | 120.1° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| O1 | C5 | N1 | C6 | 162.2° | 173.8° |
| O1 | C5 | N1 | C7 | 0.0° | 6.2° |
| C6 | N1 | C7 | C5 | 162.6° | 179.9° |
| N1 | C6 | H9 | H10 | 120.0° | 120.0° |
| N1 | C6 | H9 | H11 | 120.0° | 120.0° |
| N1 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | N1 | C7 | C8 | 69.5° | 161.8° |
| C6 | N1 | C7 | C12 | 51.3° | 42.1° |
| C6 | N1 | C7 | H12 | 170.3° | 77.8° |
| C7 | N1 | C6 | H9 | 180.0° | 145.3° |
| C7 | N1 | C6 | H10 | 60.0° | 25.3° |
| C7 | N1 | C6 | H11 | 60.0° | 94.7° |
| N1 | C7 | C8 | C12 | 119.7° | 119.0° |
| N1 | C7 | C8 | H12 | 120.7° | 120.4° |
| N1 | C7 | C12 | H12 | 119.5° | 119.9° |
| N1 | C7 | C8 | C9 | 62.5° | 176.3° |
| N1 | C7 | C8 | H13 | 58.7° | 56.2° |
| N1 | C7 | C8 | H14 | 176.4° | 63.7° |
| N1 | C7 | C12 | O3 | 86.4° | 46.4° |
| N1 | C7 | C12 | N2 | 82.8° | 133.7° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H9 | C6 | N1 | C5 | 17.1° | 34.6° |
| H10 | C6 | N1 | C5 | 103.0° | 154.6° |
| H11 | C6 | N1 | C5 | 137.1° | 85.4° |
| C8 | C7 | C12 | H12 | 119.6° | 120.4° |
| C7 | C8 | C9 | H13 | 121.1° | 120.1° |
| C7 | C8 | C9 | H14 | 121.1° | 120.0° |
| C7 | C8 | H13 | H14 | 116.3° | 120.0° |
| C7 | C8 | C9 | C10 | 178.2° | 71.9° |
| C7 | C8 | C9 | C11 | 61.0° | 168.1° |
| C7 | C8 | C9 | H15 | 58.9° | 48.1° |
| C8 | C7 | C12 | O3 | 34.5° | 166.1° |
| C8 | C7 | N1 | C5 | 127.9° | 18.2° |
| C8 | C7 | C12 | N2 | 156.3° | 14.0° |
| C12 | C7 | C8 | C9 | 177.8° | 64.7° |
| C12 | C7 | C8 | H13 | 61.0° | 175.3° |
| C12 | C7 | C8 | H14 | 56.7° | 55.3° |
| C7 | C12 | O3 | N2 | 168.5° | 179.9° |
| C7 | C12 | N2 | C13 | 178.4° | 179.0° |
| C7 | C12 | N2 | H22 | 1.6° | 0.9° |
| C12 | C7 | N1 | C5 | 111.2° | 137.9° |
| H12 | C7 | C8 | C9 | 58.2° | 55.9° |
| H12 | C7 | C8 | H13 | 179.4° | 64.1° |
| H12 | C7 | C8 | H14 | 63.0° | 175.9° |
| H12 | C7 | C12 | O3 | 154.1° | 73.5° |
| H12 | C7 | N1 | C5 | 7.7° | 102.1° |
| H12 | C7 | C12 | N2 | 36.6° | 106.4° |
| C9 | C8 | H13 | H14 | 116.4° | 120.0° |
| C8 | C9 | C10 | C11 | 120.6° | 120.0° |
| C8 | C9 | C10 | H15 | 119.2° | 120.0° |
| C8 | C9 | C11 | H15 | 119.8° | 120.0° |
| C8 | C9 | C10 | H16 | 180.0° | 65.0° |
| C8 | C9 | C10 | H17 | 60.0° | 175.0° |
| C8 | C9 | C10 | H18 | 60.0° | 55.1° |
| C8 | C9 | C11 | H19 | 180.0° | 60.0° |
| C8 | C9 | C11 | H20 | 60.0° | 180.0° |
| C8 | C9 | C11 | H21 | 60.0° | 60.0° |
| H13 | C8 | C9 | C10 | 57.0° | 48.2° |
| H13 | C8 | C9 | C11 | 177.9° | 71.8° |
| H13 | C8 | C9 | H15 | 62.2° | 168.2° |
| H14 | C8 | C9 | C10 | 60.7° | 168.2° |
| H14 | C8 | C9 | C11 | 60.2° | 48.2° |
| H14 | C8 | C9 | H15 | 179.9° | 71.8° |
| C10 | C9 | C11 | H15 | 120.1° | 120.0° |
| C9 | C10 | H16 | H17 | 120.0° | 120.0° |
| C9 | C10 | H16 | H18 | 120.0° | 120.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.0° |
| C10 | C9 | C11 | H19 | 59.8° | 180.0° |
| C10 | C9 | C11 | H20 | 60.1° | 60.0° |
| C10 | C9 | C11 | H21 | 179.9° | 60.0° |
| C11 | C9 | C10 | H16 | 59.3° | 55.0° |
| C11 | C9 | C10 | H17 | 179.4° | 65.0° |
| C11 | C9 | C10 | H18 | 60.6° | 175.1° |
| C9 | C11 | H19 | H20 | 120.0° | 120.0° |
| C9 | C11 | H19 | H21 | 120.0° | 120.0° |
| C9 | C11 | H20 | H21 | 120.0° | 120.0° |
| H15 | C9 | C10 | H16 | 60.8° | 175.0° |
| H15 | C9 | C10 | H17 | 59.2° | 55.0° |
| H15 | C9 | C10 | H18 | 179.2° | 65.0° |
| H15 | C9 | C11 | H19 | 60.3° | 60.0° |
| H15 | C9 | C11 | H20 | 179.7° | 60.0° |
| H15 | C9 | C11 | H21 | 59.7° | 180.0° |
| H16 | C10 | H17 | H18 | 120.0° | 120.0° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| O3 | C12 | N2 | C13 | 9.3° | 1.1° |
| O3 | C12 | N2 | H22 | 170.7° | 179.0° |
| C13 | N2 | H22 | C12 | 180.0° | 179.9° |
| N2 | C13 | C14 | C15 | 120.8° | 119.8° |
| N2 | C13 | C14 | H23 | 121.1° | 119.9° |
| N2 | C13 | C15 | H23 | 119.2° | 120.3° |
| N2 | C13 | C14 | O4 | 16.1° | 29.1° |
| N2 | C13 | C15 | C16 | 64.2° | 171.2° |
| N2 | C13 | C15 | H24 | 56.9° | 51.1° |
| N2 | C13 | C15 | H25 | 174.7° | 68.8° |
| N2 | C13 | C14 | N3 | 163.2° | 150.9° |
| H22 | N2 | C13 | C14 | 67.1° | 27.9° |
| H22 | N2 | C13 | C15 | 53.7° | 91.9° |
| H22 | N2 | C13 | H23 | 172.3° | 147.8° |
| C14 | C13 | C15 | H23 | 118.2° | 120.2° |
| C13 | C14 | O4 | N3 | 179.3° | 180.0° |
| C14 | C13 | C15 | C16 | 173.2° | 69.4° |
| C14 | C13 | C15 | H24 | 65.8° | 170.6° |
| C14 | C13 | C15 | H25 | 52.1° | 50.6° |
| C13 | C14 | N3 | C19 | 6.1° | 1.7° |
| C13 | C14 | N3 | C20 | 177.3° | 178.3° |
| C14 | C13 | N2 | C12 | 112.9° | 152.0° |
| C15 | C13 | C14 | O4 | 104.7° | 90.7° |
| C13 | C15 | C16 | H24 | 121.1° | 120.0° |
| C13 | C15 | C16 | H25 | 121.0° | 120.1° |
| C13 | C15 | H24 | H25 | 116.7° | 120.0° |
| C13 | C15 | C16 | C17 | 171.9° | 69.0° |
| C13 | C15 | C16 | C18 | 65.9° | 171.0° |
| C13 | C15 | C16 | H26 | 53.3° | 51.0° |
| C15 | C13 | N2 | C12 | 126.4° | 88.2° |
| C15 | C13 | C14 | N3 | 76.0° | 89.3° |
| H23 | C13 | C14 | O4 | 137.2° | 149.0° |
| H23 | C13 | C15 | C16 | 55.0° | 50.8° |
| H23 | C13 | C15 | H24 | 176.1° | 69.2° |
| H23 | C13 | C15 | H25 | 66.1° | 170.9° |
| H23 | C13 | N2 | C12 | 7.7° | 32.1° |
| H23 | C13 | C14 | N3 | 42.1° | 31.0° |
| O4 | C14 | N3 | C19 | 173.2° | 178.3° |
| O4 | C14 | N3 | C20 | 3.4° | 1.8° |
| C16 | C15 | H24 | H25 | 116.7° | 120.0° |
| C15 | C16 | C17 | C18 | 121.8° | 120.0° |
| C15 | C16 | C17 | H26 | 118.5° | 120.0° |
| C15 | C16 | C18 | H26 | 119.1° | 120.0° |
| C15 | C16 | C17 | H27 | 180.0° | 65.1° |
| C15 | C16 | C17 | H28 | 60.0° | 174.9° |
| C15 | C16 | C17 | H29 | 60.0° | 54.9° |
| C15 | C16 | C18 | H30 | 180.0° | 60.0° |
| C15 | C16 | C18 | H31 | 60.0° | 180.0° |
| C15 | C16 | C18 | H32 | 60.0° | 60.0° |
| H24 | C15 | C16 | C17 | 50.8° | 51.0° |
| H24 | C15 | C16 | C18 | 173.0° | 69.0° |
| H24 | C15 | C16 | H26 | 67.8° | 171.0° |
| H25 | C15 | C16 | C17 | 67.1° | 170.9° |
| H25 | C15 | C16 | C18 | 55.2° | 51.0° |
| H25 | C15 | C16 | H26 | 174.3° | 69.1° |
| C17 | C16 | C18 | H26 | 119.7° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H29 | 120.0° | 120.0° |
| C16 | C17 | H28 | H29 | 120.0° | 119.9° |
| C17 | C16 | C18 | H30 | 58.8° | 180.0° |
| C17 | C16 | C18 | H31 | 61.2° | 60.0° |
| C17 | C16 | C18 | H32 | 178.8° | 60.0° |
| C18 | C16 | C17 | H27 | 58.1° | 54.8° |
| C18 | C16 | C17 | H28 | 178.1° | 65.1° |
| C18 | C16 | C17 | H29 | 61.8° | 174.9° |
| C16 | C18 | H30 | H31 | 120.0° | 120.0° |
| C16 | C18 | H30 | H32 | 120.0° | 120.0° |
| C16 | C18 | H31 | H32 | 120.0° | 120.0° |
| H26 | C16 | C17 | H27 | 61.5° | 174.9° |
| H26 | C16 | C17 | H28 | 58.5° | 54.9° |
| H26 | C16 | C17 | H29 | 178.5° | 65.1° |
| H26 | C16 | C18 | H30 | 60.9° | 60.0° |
| H26 | C16 | C18 | H31 | 179.1° | 59.9° |
| H26 | C16 | C18 | H32 | 59.1° | 179.9° |
| H27 | C17 | H28 | H29 | 120.0° | 120.1° |
| H30 | C18 | H31 | H32 | 120.0° | 120.0° |
| C19 | N3 | C20 | C14 | 176.9° | 179.9° |
| N3 | C19 | H33 | H34 | 120.0° | 120.0° |
| N3 | C19 | H33 | H35 | 120.0° | 120.0° |
| N3 | C19 | H34 | H35 | 120.0° | 120.0° |
| C19 | N3 | C20 | C21 | 63.8° | 169.6° |
| C19 | N3 | C20 | C24 | 57.7° | 49.8° |
| C19 | N3 | C20 | H36 | 176.0° | 70.1° |
| C20 | N3 | C19 | H33 | 180.0° | 85.0° |
| C20 | N3 | C19 | H34 | 60.0° | 35.0° |
| C20 | N3 | C19 | H35 | 60.0° | 154.9° |
| N3 | C20 | C21 | C24 | 121.6° | 119.3° |
| N3 | C20 | C21 | H36 | 120.9° | 120.3° |
| N3 | C20 | C24 | H36 | 118.9° | 119.9° |
| N3 | C20 | C21 | C22 | 166.9° | 68.3° |
| N3 | C20 | C21 | C23 | 44.5° | 51.7° |
| N3 | C20 | C21 | H37 | 74.7° | 171.7° |
| N3 | C20 | C24 | O5 | 94.1° | 5.7° |
| N3 | C20 | C24 | N4 | 69.7° | 174.3° |
| H33 | C19 | H34 | H35 | 120.0° | 120.0° |
| H33 | C19 | N3 | C14 | 3.3° | 94.9° |
| H34 | C19 | N3 | C14 | 123.3° | 145.1° |
| H35 | C19 | N3 | C14 | 116.7° | 25.1° |
| C21 | C20 | C24 | H36 | 117.5° | 120.3° |
| C20 | C21 | C22 | C23 | 122.5° | 120.0° |
| C20 | C21 | C22 | H37 | 118.2° | 120.0° |
| C20 | C21 | C23 | H37 | 119.3° | 120.0° |
| C20 | C21 | C22 | H38 | 180.0° | 31.4° |
| C20 | C21 | C22 | H39 | 60.0° | 151.4° |
| C20 | C21 | C22 | H40 | 60.0° | 88.6° |
| C20 | C21 | C23 | H41 | 180.0° | 37.9° |
| C20 | C21 | C23 | H42 | 60.0° | 82.1° |
| C20 | C21 | C23 | H43 | 60.0° | 157.9° |
| C21 | C20 | C24 | O5 | 29.5° | 125.5° |
| C21 | C20 | N3 | C14 | 113.1° | 10.5° |
| C21 | C20 | C24 | N4 | 166.7° | 54.5° |
| C24 | C20 | C21 | C22 | 71.6° | 172.4° |
| C24 | C20 | C21 | C23 | 166.1° | 67.5° |
| C24 | C20 | C21 | H37 | 46.9° | 52.4° |
| C20 | C24 | O5 | N4 | 163.1° | 179.9° |
| C20 | C24 | N4 | C25 | 16.9° | 0.7° |
| C20 | C24 | N4 | C26 | 179.8° | 179.4° |
| C24 | C20 | N3 | C14 | 125.4° | 130.2° |
| H36 | C20 | C21 | C22 | 46.0° | 52.0° |
| H36 | C20 | C21 | C23 | 76.4° | 172.0° |
| H36 | C20 | C21 | H37 | 164.4° | 68.0° |
| H36 | C20 | C24 | O5 | 146.9° | 114.1° |
| H36 | C20 | N3 | C14 | 7.1° | 109.8° |
| H36 | C20 | C24 | N4 | 49.3° | 65.8° |
| C22 | C21 | C23 | H37 | 119.5° | 120.0° |
| C21 | C22 | H38 | H39 | 120.0° | 120.0° |
| C21 | C22 | H38 | H40 | 120.0° | 119.9° |
| C21 | C22 | H39 | H40 | 120.0° | 120.0° |
| C22 | C21 | C23 | H41 | 58.8° | 82.1° |
| C22 | C21 | C23 | H42 | 61.2° | 157.9° |
| C22 | C21 | C23 | H43 | 178.9° | 37.8° |
| C23 | C21 | C22 | H38 | 57.5° | 88.6° |
| C23 | C21 | C22 | H39 | 177.5° | 31.4° |
| C23 | C21 | C22 | H40 | 62.5° | 151.4° |
| C21 | C23 | H41 | H42 | 120.0° | 120.0° |
| C21 | C23 | H41 | H43 | 120.0° | 120.0° |
| C21 | C23 | H42 | H43 | 120.0° | 120.1° |
| H37 | C21 | C22 | H38 | 61.8° | 151.4° |
| H37 | C21 | C22 | H39 | 58.3° | 88.5° |
| H37 | C21 | C22 | H40 | 178.2° | 31.4° |
| H37 | C21 | C23 | H41 | 60.7° | 157.9° |
| H37 | C21 | C23 | H42 | 179.3° | 37.9° |
| H37 | C21 | C23 | H43 | 59.3° | 82.2° |
| H38 | C22 | H39 | H40 | 120.0° | 120.0° |
| H41 | C23 | H42 | H43 | 120.0° | 119.9° |
| O5 | C24 | N4 | C25 | 179.6° | 179.4° |
| O5 | C24 | N4 | C26 | 16.3° | 0.6° |
| C25 | N4 | C26 | C24 | 164.1° | 179.9° |
| N4 | C25 | H44 | H45 | 120.0° | 120.0° |
| N4 | C25 | H44 | H46 | 120.0° | 120.0° |
| N4 | C25 | H45 | H46 | 120.0° | 120.0° |
| C25 | N4 | C26 | C27 | 69.0° | 49.3° |
| C25 | N4 | C26 | C28 | 58.0° | 70.5° |
| C25 | N4 | C26 | H47 | 174.3° | 169.1° |
| C26 | N4 | C25 | H44 | 180.0° | 95.3° |
| C26 | N4 | C25 | H45 | 60.0° | 24.8° |
| C26 | N4 | C25 | H46 | 60.0° | 144.7° |
| N4 | C26 | C27 | C28 | 128.9° | 119.8° |
| N4 | C26 | C27 | H47 | 117.2° | 119.8° |
| N4 | C26 | C28 | H47 | 116.8° | 120.3° |
| N4 | C26 | C27 | O6 | 0.1° | 16.4° |
| N4 | C26 | C28 | O7 | 73.9° | 59.4° |
| N4 | C26 | C28 | C29 | 48.3° | 60.6° |
| N4 | C26 | C28 | H48 | 167.4° | 179.5° |
| N4 | C26 | C27 | N5 | 170.4° | 163.6° |
| H44 | C25 | H45 | H46 | 120.0° | 120.0° |
| H44 | C25 | N4 | C24 | 16.6° | 84.7° |
| H45 | C25 | N4 | C24 | 103.4° | 155.3° |
| H46 | C25 | N4 | C24 | 136.6° | 35.4° |
| C27 | C26 | C28 | H47 | 113.9° | 120.3° |
| C26 | C27 | O6 | N5 | 169.7° | 180.0° |
| C27 | C26 | C28 | O7 | 55.4° | 60.0° |
| C27 | C26 | C28 | C29 | 177.6° | 180.0° |
| C27 | C26 | C28 | H48 | 63.4° | 60.1° |
| C26 | C27 | N5 | C35 | 178.8° | 179.9° |
| C26 | C27 | N5 | H61 | 1.2° | 0.2° |
| C27 | C26 | N4 | C24 | 95.1° | 130.7° |
| C28 | C26 | C27 | O6 | 129.0° | 103.4° |
| C26 | C28 | O7 | C29 | 124.3° | 120.0° |
| C26 | C28 | O7 | H48 | 117.8° | 120.1° |
| C26 | C28 | C29 | H48 | 119.0° | 120.0° |
| C26 | C28 | O7 | H49 | 168.1° | 66.0° |
| C26 | C28 | C29 | C30 | 54.2° | 60.0° |
| C26 | C28 | C29 | C31 | 177.1° | 180.0° |
| C26 | C28 | C29 | H50 | 64.8° | 60.0° |
| C28 | C26 | N4 | C24 | 137.9° | 109.5° |
| C28 | C26 | C27 | N5 | 60.6° | 76.6° |
| H47 | C26 | C27 | O6 | 117.1° | 136.3° |
| H47 | C26 | C28 | O7 | 169.3° | 179.7° |
| H47 | C26 | C28 | C29 | 68.5° | 59.7° |
| H47 | C26 | C28 | H48 | 50.5° | 60.2° |
| H47 | C26 | N4 | C24 | 21.6° | 10.8° |
| H47 | C26 | C27 | N5 | 53.2° | 43.7° |
| O6 | C27 | N5 | C35 | 8.6° | 0.1° |
| O6 | C27 | N5 | H61 | 171.4° | 179.8° |
| O7 | C28 | C29 | H48 | 118.9° | 120.0° |
| O7 | C28 | C29 | C30 | 176.3° | 180.0° |
| O7 | C28 | C29 | C31 | 60.8° | 60.0° |
| O7 | C28 | C29 | H50 | 57.3° | 60.0° |
| C29 | C28 | O7 | H49 | 67.6° | 54.0° |
| C28 | C29 | C30 | C31 | 121.9° | 120.0° |
| C28 | C29 | C30 | H50 | 118.9° | 120.0° |
| C28 | C29 | C31 | H50 | 118.1° | 120.0° |
| C28 | C29 | C30 | H51 | 180.0° | 60.0° |
| C28 | C29 | C30 | H52 | 60.0° | 60.0° |
| C28 | C29 | C30 | H53 | 60.0° | 180.0° |
| C28 | C29 | C31 | C32 | 61.3° | 175.0° |
| C28 | C29 | C31 | H54 | 177.5° | 55.0° |
| C28 | C29 | C31 | H55 | 59.8° | 65.0° |
| H48 | C28 | O7 | H49 | 50.4° | 173.9° |
| H48 | C28 | C29 | C30 | 64.8° | 60.0° |
| H48 | C28 | C29 | C31 | 58.1° | 60.0° |
| H48 | C28 | C29 | H50 | 176.2° | 180.0° |
| C30 | C29 | C31 | H50 | 119.2° | 120.0° |
| C29 | C30 | H51 | H52 | 120.1° | 120.0° |
| C29 | C30 | H51 | H53 | 120.0° | 120.1° |
| C29 | C30 | H52 | H53 | 120.0° | 120.0° |
| C30 | C29 | C31 | C32 | 61.4° | 65.0° |
| C30 | C29 | C31 | H54 | 59.8° | 175.0° |
| C30 | C29 | C31 | H55 | 177.5° | 55.0° |
| C31 | C29 | C30 | H51 | 58.1° | 60.0° |
| C31 | C29 | C30 | H52 | 61.9° | 179.9° |
| C31 | C29 | C30 | H53 | 178.1° | 60.0° |
| C29 | C31 | C32 | H54 | 121.2° | 120.0° |
| C29 | C31 | C32 | H55 | 121.2° | 119.9° |
| C29 | C31 | H54 | H55 | 116.3° | 119.9° |
| C29 | C31 | C32 | C33 | 115.6° | 125.1° |
| C29 | C31 | C32 | H56 | 64.4° | 55.0° |
| H50 | C29 | C30 | H51 | 61.1° | 180.0° |
| H50 | C29 | C30 | H52 | 178.9° | 60.0° |
| H50 | C29 | C30 | H53 | 58.9° | 60.0° |
| H50 | C29 | C31 | C32 | 179.4° | 55.0° |
| H50 | C29 | C31 | H54 | 59.4° | 65.0° |
| H50 | C29 | C31 | H55 | 58.3° | 175.0° |
| H51 | C30 | H52 | H53 | 119.9° | 119.9° |
| C32 | C31 | H54 | H55 | 116.3° | 120.1° |
| C31 | C32 | C33 | H56 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 179.2° | 180.0° |
| C31 | C32 | C33 | H57 | 0.8° | 0.1° |
| H54 | C31 | C32 | C33 | 123.2° | 5.1° |
| H54 | C31 | C32 | H56 | 56.7° | 175.0° |
| H55 | C31 | C32 | C33 | 5.6° | 115.0° |
| H55 | C31 | C32 | H56 | 174.4° | 65.0° |
| C32 | C33 | C34 | H57 | 180.0° | 179.9° |
| C32 | C33 | C34 | H58 | 180.0° | 60.0° |
| C32 | C33 | C34 | H59 | 60.0° | 59.9° |
| C32 | C33 | C34 | H60 | 60.0° | 180.0° |
| H56 | C32 | C33 | C34 | 0.9° | 0.1° |
| H56 | C32 | C33 | H57 | 179.2° | 180.0° |
| C33 | C34 | H58 | H59 | 120.0° | 120.0° |
| C33 | C34 | H58 | H60 | 120.0° | 120.0° |
| C33 | C34 | H59 | H60 | 120.0° | 120.0° |
| H57 | C33 | C34 | H58 | 0.0° | 120.0° |
| H57 | C33 | C34 | H59 | 120.0° | 120.0° |
| H57 | C33 | C34 | H60 | 120.0° | 0.0° |
| H58 | C34 | H59 | H60 | 120.0° | 120.0° |
| C35 | N5 | H61 | C27 | 180.0° | 180.0° |
| N5 | C35 | C36 | C37 | 121.4° | 119.8° |
| N5 | C35 | C36 | H62 | 120.6° | 119.7° |
| N5 | C35 | C37 | H62 | 120.4° | 120.4° |
| N5 | C35 | C36 | O8 | 85.3° | 20.0° |
| N5 | C35 | C37 | O9 | 58.5° | 145.8° |
| N5 | C35 | C37 | C38 | 60.7° | 94.2° |
| N5 | C35 | C37 | H63 | 179.3° | 25.8° |
| N5 | C35 | C36 | N6 | 87.5° | 159.9° |
| H61 | N5 | C35 | C36 | 60.6° | 30.3° |
| H61 | N5 | C35 | C37 | 59.7° | 150.0° |
| H61 | N5 | C35 | H62 | 179.4° | 89.4° |
| C36 | C35 | C37 | H62 | 118.1° | 120.3° |
| C35 | C36 | O8 | N6 | 172.5° | 180.0° |
| C36 | C35 | C37 | O9 | 63.0° | 95.0° |
| C36 | C35 | C37 | C38 | 177.8° | 25.0° |
| C36 | C35 | C37 | H63 | 57.8° | 145.0° |
| C35 | C36 | N6 | C39 | 179.9° | 179.9° |
| C35 | C36 | N6 | C41 | 3.8° | 0.1° |
| C36 | C35 | N5 | C27 | 119.4° | 149.7° |
| C37 | C35 | C36 | O8 | 36.0° | 139.8° |
| C35 | C37 | O9 | C38 | 120.9° | 120.0° |
| C35 | C37 | O9 | H63 | 119.8° | 120.0° |
| C35 | C37 | C38 | H63 | 119.8° | 120.0° |
| C35 | C37 | O9 | H64 | 43.6° | 131.4° |
| C35 | C37 | C38 | H65 | 180.0° | 46.6° |
| C35 | C37 | C38 | H66 | 60.0° | 166.7° |
| C35 | C37 | C38 | H67 | 60.0° | 73.4° |
| C37 | C35 | N5 | C27 | 120.3° | 29.9° |
| C37 | C35 | C36 | N6 | 151.1° | 40.1° |
| H62 | C35 | C36 | O8 | 154.1° | 99.7° |
| H62 | C35 | C37 | O9 | 178.9° | 25.4° |
| H62 | C35 | C37 | C38 | 59.7° | 145.4° |
| H62 | C35 | C37 | H63 | 60.3° | 94.6° |
| H62 | C35 | N5 | C27 | 0.6° | 90.6° |
| H62 | C35 | C36 | N6 | 33.1° | 80.3° |
| O8 | C36 | N6 | C39 | 7.4° | 0.2° |
| O8 | C36 | N6 | C41 | 176.5° | 179.9° |
| O9 | C37 | C38 | H63 | 120.2° | 120.0° |
| O9 | C37 | C38 | H65 | 60.0° | 73.4° |
| O9 | C37 | C38 | H66 | 180.0° | 46.6° |
| O9 | C37 | C38 | H67 | 60.0° | 166.6° |
| C38 | C37 | O9 | H64 | 164.4° | 11.4° |
| C37 | C38 | H65 | H66 | 120.0° | 120.1° |
| C37 | C38 | H65 | H67 | 120.0° | 120.0° |
| C37 | C38 | H66 | H67 | 120.0° | 120.0° |
| H63 | C37 | O9 | H64 | 76.2° | 108.6° |
| H63 | C37 | C38 | H65 | 60.2° | 166.6° |
| H63 | C37 | C38 | H66 | 59.8° | 73.3° |
| H63 | C37 | C38 | H67 | 179.8° | 46.6° |
| H65 | C38 | H66 | H67 | 120.0° | 119.9° |
| C39 | N6 | C41 | C36 | 176.4° | 180.0° |
| N6 | C39 | C40 | H68 | 120.5° | 119.8° |
| N6 | C39 | C40 | H69 | 120.5° | 119.8° |
| N6 | C39 | H68 | H69 | 118.5° | 120.3° |
| N6 | C39 | C40 | O10 | 100.0° | 6.0° |
| C39 | N6 | C41 | H70 | 180.0° | 99.1° |
| C39 | N6 | C41 | H71 | 60.0° | 20.8° |
| C39 | N6 | C41 | H72 | 60.0° | 140.9° |
| N6 | C39 | C40 | N7 | 82.6° | 174.0° |
| C41 | N6 | C39 | C40 | 48.5° | 40.4° |
| C41 | N6 | C39 | H68 | 72.0° | 160.2° |
| C41 | N6 | C39 | H69 | 169.0° | 79.5° |
| N6 | C41 | H70 | H71 | 120.0° | 120.0° |
| N6 | C41 | H70 | H72 | 120.0° | 119.9° |
| N6 | C41 | H71 | H72 | 120.0° | 120.0° |
| C40 | C39 | H68 | H69 | 118.6° | 120.3° |
| C39 | C40 | O10 | N7 | 177.3° | 179.9° |
| C39 | C40 | N7 | C42 | 17.6° | 0.1° |
| C39 | C40 | N7 | C43 | 179.8° | 179.9° |
| C40 | C39 | N6 | C36 | 134.9° | 139.6° |
| H68 | C39 | C40 | O10 | 20.4° | 125.8° |
| H68 | C39 | N6 | C36 | 104.7° | 19.8° |
| H68 | C39 | C40 | N7 | 157.0° | 54.2° |
| H69 | C39 | C40 | O10 | 139.5° | 113.9° |
| H69 | C39 | N6 | C36 | 14.4° | 100.5° |
| H69 | C39 | C40 | N7 | 37.9° | 66.2° |
| O10 | C40 | N7 | C42 | 165.1° | 179.9° |
| O10 | C40 | N7 | C43 | 2.4° | 0.1° |
| H70 | C41 | H71 | H72 | 120.0° | 120.1° |
| H70 | C41 | N6 | C36 | 3.7° | 80.9° |
| H71 | C41 | N6 | C36 | 116.4° | 159.1° |
| H72 | C41 | N6 | C36 | 123.6° | 39.1° |
| C42 | N7 | C43 | C40 | 163.0° | 180.0° |
| N7 | C42 | H73 | H74 | 120.0° | 120.0° |
| N7 | C42 | H73 | H75 | 120.0° | 120.0° |
| N7 | C42 | H74 | H75 | 120.0° | 120.0° |
| C42 | N7 | C43 | C44 | 59.0° | 177.9° |
| C42 | N7 | C43 | C48 | 63.7° | 62.4° |
| C42 | N7 | C43 | H76 | 177.6° | 57.5° |
| C43 | N7 | C42 | H73 | 180.0° | 180.0° |
| C43 | N7 | C42 | H74 | 60.0° | 60.0° |
| C43 | N7 | C42 | H75 | 60.0° | 60.0° |
| N7 | C43 | C44 | C48 | 122.5° | 119.2° |
| N7 | C43 | C44 | H76 | 119.2° | 120.3° |
| N7 | C43 | C48 | H76 | 119.3° | 119.8° |
| N7 | C43 | C44 | C45 | 151.8° | 69.2° |
| N7 | C43 | C44 | H77 | 30.2° | 50.8° |
| N7 | C43 | C44 | H78 | 86.5° | 170.8° |
| N7 | C43 | C48 | O11 | 68.4° | 19.0° |
| N7 | C43 | C48 | N8 | 106.0° | 161.1° |
| H73 | C42 | H74 | H75 | 120.0° | 120.0° |
| H73 | C42 | N7 | C40 | 16.7° | 0.0° |
| H74 | C42 | N7 | C40 | 103.3° | 120.0° |
| H75 | C42 | N7 | C40 | 136.7° | 120.1° |
| C44 | C43 | C48 | H76 | 118.3° | 120.5° |
| C43 | C44 | C45 | H77 | 121.7° | 119.9° |
| C43 | C44 | C45 | H78 | 121.6° | 120.0° |
| C43 | C44 | H77 | H78 | 114.5° | 120.0° |
| C43 | C44 | C45 | C46 | 51.3° | 170.8° |
| C43 | C44 | C45 | C47 | 71.9° | 69.2° |
| C43 | C44 | C45 | H79 | 169.7° | 50.8° |
| C44 | C43 | C48 | O11 | 54.0° | 138.8° |
| C44 | C43 | N7 | C40 | 138.0° | 2.1° |
| C44 | C43 | C48 | N8 | 131.6° | 41.3° |
| C48 | C43 | C44 | C45 | 85.7° | 171.7° |
| C48 | C43 | C44 | H77 | 152.7° | 68.4° |
| C48 | C43 | C44 | H78 | 36.0° | 51.7° |
| C43 | C48 | O11 | N8 | 174.0° | 179.9° |
| C43 | C48 | N8 | C49 | 179.7° | 179.9° |
| C43 | C48 | N8 | H86 | 0.3° | 0.0° |
| C48 | C43 | N7 | C40 | 99.3° | 117.7° |
| H76 | C43 | C44 | C45 | 32.6° | 51.1° |
| H76 | C43 | C44 | H77 | 89.1° | 171.1° |
| H76 | C43 | C44 | H78 | 154.3° | 68.8° |
| H76 | C43 | C48 | O11 | 172.3° | 100.8° |
| H76 | C43 | N7 | C40 | 19.4° | 122.5° |
| H76 | C43 | C48 | N8 | 13.3° | 79.1° |
| C45 | C44 | H77 | H78 | 114.5° | 120.1° |
| C44 | C45 | C46 | C47 | 123.9° | 120.0° |
| C44 | C45 | C46 | H79 | 118.3° | 120.0° |
| C44 | C45 | C47 | H79 | 118.4° | 120.0° |
| C44 | C45 | C46 | H80 | 180.0° | 60.0° |
| C44 | C45 | C46 | H81 | 60.0° | 180.0° |
| C44 | C45 | C46 | H82 | 60.0° | 60.0° |
| C44 | C45 | C47 | H83 | 180.0° | 60.0° |
| C44 | C45 | C47 | H84 | 60.0° | 60.1° |
| C44 | C45 | C47 | H85 | 60.0° | 180.0° |
| H77 | C44 | C45 | C46 | 173.0° | 50.9° |
| H77 | C44 | C45 | C47 | 49.8° | 170.8° |
| H77 | C44 | C45 | H79 | 68.6° | 69.2° |
| H78 | C44 | C45 | C46 | 70.4° | 69.3° |
| H78 | C44 | C45 | C47 | 166.5° | 50.7° |
| H78 | C44 | C45 | H79 | 48.0° | 170.7° |
| C46 | C45 | C47 | H79 | 117.9° | 120.0° |
| C45 | C46 | H80 | H81 | 120.0° | 120.0° |
| C45 | C46 | H80 | H82 | 120.0° | 120.0° |
| C45 | C46 | H81 | H82 | 120.0° | 120.0° |
| C46 | C45 | C47 | H83 | 56.3° | 60.0° |
| C46 | C45 | C47 | H84 | 63.8° | 180.0° |
| C46 | C45 | C47 | H85 | 176.2° | 60.0° |
| C47 | C45 | C46 | H80 | 56.2° | 59.9° |
| C47 | C45 | C46 | H81 | 176.1° | 60.0° |
| C47 | C45 | C46 | H82 | 63.9° | 179.9° |
| C45 | C47 | H83 | H84 | 120.0° | 120.1° |
| C45 | C47 | H83 | H85 | 120.0° | 120.0° |
| C45 | C47 | H84 | H85 | 120.0° | 120.0° |
| H79 | C45 | C46 | H80 | 61.7° | 180.0° |
| H79 | C45 | C46 | H81 | 58.3° | 60.0° |
| H79 | C45 | C46 | H82 | 178.3° | 60.0° |
| H79 | C45 | C47 | H83 | 61.6° | 180.0° |
| H79 | C45 | C47 | H84 | 178.4° | 59.9° |
| H79 | C45 | C47 | H85 | 58.3° | 60.0° |
| H80 | C46 | H81 | H82 | 120.0° | 120.0° |
| H83 | C47 | H84 | H85 | 119.9° | 120.0° |
| O11 | C48 | N8 | C49 | 6.1° | 0.2° |
| O11 | C48 | N8 | H86 | 173.9° | 179.9° |
| C49 | N8 | H86 | C48 | 180.0° | 180.0° |
| N8 | C49 | C50 | C51 | 122.9° | 119.7° |
| N8 | C49 | C50 | H87 | 119.7° | 119.9° |
| N8 | C49 | C51 | H87 | 119.4° | 120.3° |
| N8 | C49 | C50 | O12 | 38.5° | 5.1° |
| N8 | C49 | C51 | C52 | 71.1° | 61.7° |
| N8 | C49 | C51 | H88 | 50.4° | 58.3° |
| N8 | C49 | C51 | H89 | 167.3° | 178.3° |
| N8 | C49 | C50 | N9 | 130.6° | 174.9° |
| H86 | N8 | C49 | C50 | 106.5° | 33.4° |
| H86 | N8 | C49 | C51 | 15.6° | 86.4° |
| H86 | N8 | C49 | H87 | 134.4° | 153.2° |
| C50 | C49 | C51 | H87 | 117.4° | 120.4° |
| C49 | C50 | O12 | N9 | 168.5° | 180.0° |
| C50 | C49 | C51 | C52 | 165.7° | 179.0° |
| C50 | C49 | C51 | H88 | 72.7° | 61.0° |
| C50 | C49 | C51 | H89 | 44.1° | 59.0° |
| C49 | C50 | N9 | C55 | 22.0° | 4.5° |
| C49 | C50 | N9 | C56 | 179.4° | 175.5° |
| C50 | C49 | N8 | C48 | 73.6° | 146.6° |
| C51 | C49 | C50 | O12 | 84.4° | 124.9° |
| C49 | C51 | C52 | H88 | 121.6° | 120.0° |
| C49 | C51 | C52 | H89 | 121.6° | 120.0° |
| C49 | C51 | H88 | H89 | 114.9° | 120.0° |
| C49 | C51 | C52 | C53 | 58.9° | 175.0° |
| C49 | C51 | C52 | C54 | 63.8° | 65.0° |
| C49 | C51 | C52 | H90 | 177.4° | 55.1° |
| C51 | C49 | N8 | C48 | 164.4° | 93.7° |
| C51 | C49 | C50 | N9 | 106.6° | 55.2° |
| H87 | C49 | C50 | O12 | 158.2° | 114.7° |
| H87 | C49 | C51 | C52 | 48.3° | 58.6° |
| H87 | C49 | C51 | H88 | 169.9° | 178.6° |
| H87 | C49 | C51 | H89 | 73.3° | 61.4° |
| H87 | C49 | N8 | C48 | 45.5° | 26.7° |
| H87 | C49 | C50 | N9 | 10.9° | 65.2° |
| O12 | C50 | N9 | C55 | 146.8° | 175.4° |
| O12 | C50 | N9 | C56 | 11.8° | 4.6° |
| C52 | C51 | H88 | H89 | 114.8° | 120.0° |
| C51 | C52 | C53 | C54 | 122.9° | 120.0° |
| C51 | C52 | C53 | H90 | 118.3° | 120.0° |
| C51 | C52 | C54 | H90 | 118.7° | 120.0° |
| C51 | C52 | C53 | H91 | 180.0° | 60.0° |
| C51 | C52 | C53 | H92 | 60.0° | 180.0° |
| C51 | C52 | C53 | H93 | 60.0° | 60.0° |
| C51 | C52 | C54 | H94 | 180.0° | 60.0° |
| C51 | C52 | C54 | H95 | 60.0° | 60.0° |
| C51 | C52 | C54 | H96 | 60.0° | 180.0° |
| H88 | C51 | C52 | C53 | 179.5° | 55.0° |
| H88 | C51 | C52 | C54 | 57.8° | 175.0° |
| H88 | C51 | C52 | H90 | 61.0° | 65.0° |
| H89 | C51 | C52 | C53 | 62.7° | 65.0° |
| H89 | C51 | C52 | C54 | 174.6° | 55.0° |
| H89 | C51 | C52 | H90 | 55.8° | 175.1° |
| C53 | C52 | C54 | H90 | 118.9° | 120.0° |
| C52 | C53 | H91 | H92 | 120.0° | 120.0° |
| C52 | C53 | H91 | H93 | 120.0° | 120.0° |
| C52 | C53 | H92 | H93 | 120.0° | 119.9° |
| C53 | C52 | C54 | H94 | 57.6° | 60.0° |
| C53 | C52 | C54 | H95 | 62.4° | 180.0° |
| C53 | C52 | C54 | H96 | 177.6° | 60.0° |
| C54 | C52 | C53 | H91 | 57.1° | 60.0° |
| C54 | C52 | C53 | H92 | 177.2° | 60.1° |
| C54 | C52 | C53 | H93 | 62.8° | 180.0° |
| C52 | C54 | H94 | H95 | 120.0° | 120.0° |
| C52 | C54 | H94 | H96 | 120.0° | 120.0° |
| C52 | C54 | H95 | H96 | 120.0° | 120.0° |
| H90 | C52 | C53 | H91 | 61.7° | 180.0° |
| H90 | C52 | C53 | H92 | 58.3° | 60.0° |
| H90 | C52 | C53 | H93 | 178.3° | 59.9° |
| H90 | C52 | C54 | H94 | 61.3° | 180.0° |
| H90 | C52 | C54 | H95 | 178.7° | 60.0° |
| H90 | C52 | C54 | H96 | 58.7° | 60.0° |
| H91 | C53 | H92 | H93 | 120.0° | 120.1° |
| H94 | C54 | H95 | H96 | 120.0° | 120.0° |
| C55 | N9 | C56 | C50 | 158.7° | 180.0° |
| N9 | C55 | H97 | H98 | 120.0° | 120.0° |
| N9 | C55 | H97 | H99 | 120.0° | 120.0° |
| N9 | C55 | H98 | H99 | 120.0° | 120.0° |
| C55 | N9 | C56 | C57 | 26.8° | 164.7° |
| C55 | N9 | C56 | C61 | 96.1° | 44.9° |
| C55 | N9 | C56 | H100 | 144.9° | 75.1° |
| C56 | N9 | C55 | H97 | 180.0° | 174.5° |
| C56 | N9 | C55 | H98 | 60.0° | 65.5° |
| C56 | N9 | C55 | H99 | 60.0° | 54.5° |
| N9 | C56 | C57 | C61 | 124.3° | 119.5° |
| N9 | C56 | C57 | H100 | 118.7° | 120.2° |
| N9 | C56 | C61 | H100 | 119.5° | 120.0° |
| N9 | C56 | C57 | C58 | 132.9° | 176.5° |
| N9 | C56 | C57 | H101 | 11.1° | 56.5° |
| N9 | C56 | C57 | H102 | 105.3° | 63.4° |
| N9 | C56 | C61 | O13 | 31.7° | 46.9° |
| N9 | C56 | C61 | N10 | 165.2° | 133.1° |
| H97 | C55 | H98 | H99 | 120.0° | 120.0° |
| H97 | C55 | N9 | C50 | 20.5° | 5.5° |
| H98 | C55 | N9 | C50 | 140.5° | 114.5° |
| H99 | C55 | N9 | C50 | 99.5° | 125.5° |
| C57 | C56 | C61 | H100 | 117.0° | 120.2° |
| C56 | C57 | C58 | H101 | 121.8° | 120.0° |
| C56 | C57 | C58 | H102 | 121.8° | 120.0° |
| C56 | C57 | H101 | H102 | 114.0° | 119.9° |
| C56 | C57 | C58 | C59 | 179.7° | 71.3° |
| C56 | C57 | C58 | C60 | 58.5° | 168.6° |
| C56 | C57 | C58 | H103 | 62.4° | 48.7° |
| C57 | C56 | C61 | O13 | 155.2° | 166.7° |
| C57 | C56 | N9 | C50 | 131.9° | 15.3° |
| C57 | C56 | C61 | N10 | 41.7° | 13.2° |
| C61 | C56 | C57 | C58 | 102.8° | 64.0° |
| C61 | C56 | C57 | H101 | 135.4° | 176.0° |
| C61 | C56 | C57 | H102 | 19.1° | 56.1° |
| C56 | C61 | O13 | N10 | 161.8° | 179.9° |
| C56 | C61 | N10 | C62 | 179.4° | 177.8° |
| C56 | C61 | N10 | H110 | 0.6° | 2.1° |
| C61 | C56 | N9 | C50 | 105.2° | 135.1° |
| H100 | C56 | C57 | C58 | 14.2° | 56.2° |
| H100 | C56 | C57 | H101 | 107.6° | 63.7° |
| H100 | C56 | C57 | H102 | 136.1° | 176.3° |
| H100 | C56 | C61 | O13 | 87.8° | 73.1° |
| H100 | C56 | N9 | C50 | 13.7° | 104.9° |
| H100 | C56 | C61 | N10 | 75.3° | 107.0° |
| C58 | C57 | H101 | H102 | 114.1° | 120.1° |
| C57 | C58 | C59 | C60 | 123.4° | 120.0° |
| C57 | C58 | C59 | H103 | 117.8° | 120.0° |
| C57 | C58 | C60 | H103 | 120.8° | 120.0° |
| C57 | C58 | C59 | H104 | 180.0° | 65.0° |
| C57 | C58 | C59 | H105 | 60.0° | 55.0° |
| C57 | C58 | C59 | H106 | 60.0° | 175.0° |
| C57 | C58 | C60 | H107 | 180.0° | 60.0° |
| C57 | C58 | C60 | H108 | 60.0° | 179.9° |
| C57 | C58 | C60 | H109 | 60.0° | 60.0° |
| H101 | C57 | C58 | C59 | 58.5° | 48.6° |
| H101 | C57 | C58 | C60 | 179.7° | 71.4° |
| H101 | C57 | C58 | H103 | 59.4° | 168.7° |
| H102 | C57 | C58 | C59 | 57.9° | 168.7° |
| H102 | C57 | C58 | C60 | 63.3° | 48.6° |
| H102 | C57 | C58 | H103 | 175.8° | 71.3° |
| C59 | C58 | C60 | H103 | 118.9° | 120.0° |
| C58 | C59 | H104 | H105 | 120.0° | 119.9° |
| C58 | C59 | H104 | H106 | 120.0° | 120.0° |
| C58 | C59 | H105 | H106 | 120.0° | 120.0° |
| C59 | C58 | C60 | H107 | 59.8° | 180.0° |
| C59 | C58 | C60 | H108 | 60.3° | 60.0° |
| C59 | C58 | C60 | H109 | 179.7° | 60.0° |
| C60 | C58 | C59 | H104 | 56.6° | 175.0° |
| C60 | C58 | C59 | H105 | 176.6° | 65.1° |
| C60 | C58 | C59 | H106 | 63.4° | 55.0° |
| C58 | C60 | H107 | H108 | 120.0° | 119.9° |
| C58 | C60 | H107 | H109 | 120.0° | 120.0° |
| C58 | C60 | H108 | H109 | 120.0° | 120.0° |
| H103 | C58 | C59 | H104 | 62.2° | 55.1° |
| H103 | C58 | C59 | H105 | 57.8° | 175.0° |
| H103 | C58 | C59 | H106 | 177.8° | 65.0° |
| H103 | C58 | C60 | H107 | 59.2° | 60.0° |
| H103 | C58 | C60 | H108 | 179.2° | 60.0° |
| H103 | C58 | C60 | H109 | 60.8° | 180.0° |
| H104 | C59 | H105 | H106 | 120.0° | 120.1° |
| H107 | C60 | H108 | H109 | 120.0° | 120.0° |
| O13 | C61 | N10 | C62 | 17.8° | 2.3° |
| O13 | C61 | N10 | H110 | 162.2° | 177.8° |
| C62 | N10 | H110 | C61 | 180.0° | 179.9° |
| N10 | C62 | C63 | C64 | 123.1° | 119.8° |
| N10 | C62 | C63 | H111 | 120.0° | 119.9° |
| N10 | C62 | C64 | H111 | 118.0° | 120.2° |
| N10 | C62 | C63 | O14 | 59.5° | 48.6° |
| N10 | C62 | C64 | H112 | 180.0° | 60.0° |
| N10 | C62 | C64 | H113 | 60.0° | 180.0° |
| N10 | C62 | C64 | H114 | 60.0° | 60.0° |
| N10 | C62 | C63 | O2 | 145.5° | 131.4° |
| H110 | N10 | C62 | C63 | 91.0° | 80.2° |
| H110 | N10 | C62 | C64 | 32.1° | 39.6° |
| H110 | N10 | C62 | H111 | 149.5° | 159.8° |
| C63 | C62 | C64 | H111 | 116.9° | 120.2° |
| C62 | C63 | O14 | O2 | 152.5° | 180.0° |
| C63 | C62 | C64 | H112 | 54.9° | 59.6° |
| C63 | C62 | C64 | H113 | 174.9° | 60.3° |
| C63 | C62 | C64 | H114 | 65.1° | 179.6° |
| C63 | C62 | N10 | C61 | 89.0° | 99.9° |
| C64 | C62 | C63 | O14 | 63.6° | 168.5° |
| C62 | C64 | H112 | H113 | 120.0° | 120.0° |
| C62 | C64 | H112 | H114 | 120.0° | 120.0° |
| C62 | C64 | H113 | H114 | 120.0° | 120.0° |
| C64 | C62 | C63 | O2 | 91.4° | 11.5° |
| C64 | C62 | N10 | C61 | 147.9° | 140.3° |
| H111 | C62 | C63 | O14 | 179.5° | 71.3° |
| H111 | C62 | C64 | H112 | 61.9° | 179.8° |
| H111 | C62 | C64 | H113 | 58.0° | 59.9° |
| H111 | C62 | C64 | H114 | 178.0° | 60.2° |
| H111 | C62 | C63 | O2 | 25.5° | 108.7° |
| H111 | C62 | N10 | C61 | 30.4° | 20.1° |
| H112 | C64 | H113 | H114 | 120.0° | 120.0° |
