MR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C25 | doub | 1.17Å | 1.23Å | |
| C45 | C24 | sing | 1.48Å | 1.51Å | |
| C25 | C24 | sing | 1.57Å | 1.50Å | |
| C25 | C26 | sing | 1.50Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.49Å | 1.53Å | |
| O10 | C53 | sing | 1.43Å | 1.46Å | |
| O10 | C27 | sing | 1.37Å | 1.45Å | |
| C22 | C44 | sing | 1.55Å | 1.52Å | |
| C22 | C21 | sing | 1.51Å | 1.55Å | |
| C47 | C30 | sing | 1.50Å | 1.51Å | |
| C50 | O9 | sing | 1.43Å | 1.46Å | |
| O9 | C26 | sing | 1.44Å | 1.46Å | |
| C26 | C27 | sing | 1.51Å | 1.62Å | |
| C4 | C3 | sing | 1.52Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C29 | C30 | sing | 1.54Å | 1.52Å | |
| C29 | C28 | doub | 1.33Å | 1.33Å | |
| C27 | C28 | sing | 1.50Å | 1.55Å | |
| O11 | C31 | doub | 1.18Å | 1.23Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| O2 | C1 | doub | 1.30Å | 1.23Å | |
| C30 | C31 | sing | 1.54Å | 1.53Å | |
| C21 | C20 | doub | 1.35Å | 1.33Å | |
| C28 | C46 | sing | 1.50Å | 1.53Å | |
| C31 | C32 | sing | 1.47Å | 1.52Å | |
| C20 | C19 | sing | 1.49Å | 1.33Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | sing | 1.48Å | 1.55Å | |
| C1 | O1 | sing | 1.34Å | 1.32Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.56Å | |
| C19 | C18 | doub | 1.40Å | 1.34Å | |
| O12 | C51 | sing | 1.43Å | 1.45Å | |
| O12 | C38 | sing | 1.43Å | 1.45Å | |
| C32 | C33 | sing | 1.52Å | 1.49Å | |
| C33 | O1 | sing | 1.48Å | 1.47Å | |
| C33 | C34 | sing | 1.54Å | 1.54Å | |
| C18 | C17 | sing | 1.42Å | 1.35Å | |
| C6 | N1 | sing | 1.46Å | 1.49Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | C34 | sing | 1.53Å | 1.50Å | |
| C38 | C39 | sing | 1.53Å | 1.59Å | |
| C39 | O13 | sing | 1.43Å | 1.44Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| N1 | C7 | sing | 1.31Å | 1.37Å | |
| C43 | C16 | sing | 1.47Å | 1.55Å | |
| C36 | C41 | sing | 1.53Å | 1.54Å | |
| C34 | C48 | sing | 1.53Å | 1.55Å | |
| C41 | C40 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | doub | 1.29Å | 1.34Å | |
| C16 | C15 | sing | 1.58Å | 1.56Å | |
| C7 | O3 | doub | 1.23Å | 1.25Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.55Å | 1.54Å | |
| C14 | C13 | sing | 1.52Å | 1.52Å | |
| C8 | O4 | doub | 1.20Å | 1.23Å | |
| C8 | C9 | sing | 1.46Å | 1.54Å | |
| C15 | O7 | sing | 1.46Å | 1.45Å | |
| O5 | C13 | sing | 1.40Å | 1.44Å | |
| O5 | C9 | sing | 1.42Å | 1.46Å | |
| C13 | C12 | sing | 1.56Å | 1.53Å | |
| O7 | C49 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.55Å | 1.55Å | |
| C9 | O6 | sing | 1.49Å | 1.41Å | |
| C12 | C11 | sing | 1.46Å | 1.56Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C42 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.13Å | 1.10Å | |
| C3 | H2 | sing | 1.06Å | 1.10Å | |
| C3 | H3 | sing | 1.14Å | 1.10Å | |
| C4 | H4 | sing | 1.02Å | 1.10Å | |
| C4 | H5 | sing | 1.16Å | 1.10Å | |
| C5 | H6 | sing | 1.11Å | 1.10Å | |
| C5 | H7 | sing | 1.11Å | 1.10Å | |
| C6 | H8 | sing | 1.10Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| C11 | H11 | sing | 1.11Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.15Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.07Å | 1.10Å | |
| O6 | H16 | sing | 0.97Å | 0.95Å | |
| C42 | H17 | sing | 1.09Å | 1.10Å | |
| C42 | H18 | sing | 1.09Å | 1.10Å | |
| C42 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.13Å | 1.10Å | |
| C14 | H21 | sing | 1.03Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.10Å | |
| C49 | H23 | sing | 1.09Å | 1.10Å | |
| C49 | H24 | sing | 1.09Å | 1.10Å | |
| C49 | H25 | sing | 1.09Å | 1.10Å | |
| C43 | H26 | sing | 1.09Å | 1.10Å | |
| C43 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.14Å | 1.08Å | |
| C18 | H30 | sing | 1.03Å | 1.08Å | |
| C19 | H31 | sing | 0.98Å | 1.08Å | |
| C20 | H32 | sing | 1.05Å | 1.08Å | |
| C21 | H33 | sing | 1.13Å | 1.08Å | |
| C22 | H34 | sing | 1.03Å | 1.10Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.17Å | 1.10Å | |
| C23 | H39 | sing | 1.07Å | 1.10Å | |
| C24 | H40 | sing | 1.10Å | 1.10Å | |
| C45 | H41 | sing | 1.09Å | 1.10Å | |
| C45 | H42 | sing | 1.09Å | 1.10Å | |
| C45 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.15Å | 1.10Å | |
| C50 | H45 | sing | 1.09Å | 1.10Å | |
| C50 | H46 | sing | 1.09Å | 1.10Å | |
| C50 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.17Å | 1.10Å | |
| C53 | H49 | sing | 1.09Å | 1.10Å | |
| C53 | H50 | sing | 1.09Å | 1.10Å | |
| C53 | H51 | sing | 1.09Å | 1.10Å | |
| C46 | H52 | sing | 1.09Å | 1.10Å | |
| C46 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H55 | sing | 1.12Å | 1.08Å | |
| C30 | H56 | sing | 1.08Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C47 | H59 | sing | 1.09Å | 1.10Å | |
| C32 | H60 | sing | 1.08Å | 1.10Å | |
| C32 | H61 | sing | 1.14Å | 1.10Å | |
| C33 | H62 | sing | 1.04Å | 1.10Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| C48 | H64 | sing | 1.09Å | 1.10Å | |
| C48 | H65 | sing | 1.09Å | 1.10Å | |
| C48 | H66 | sing | 1.09Å | 1.10Å | |
| C35 | H67 | sing | 1.09Å | 1.10Å | |
| C35 | H68 | sing | 1.09Å | 1.10Å | |
| C36 | H69 | sing | 1.09Å | 1.10Å | |
| C37 | H70 | sing | 1.09Å | 1.10Å | |
| C37 | H71 | sing | 1.09Å | 1.10Å | |
| C38 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C51 | H74 | sing | 1.09Å | 1.10Å | |
| C51 | H75 | sing | 1.09Å | 1.10Å | |
| C39 | H76 | sing | 1.09Å | 1.10Å | |
| O13 | H77 | sing | 0.97Å | 0.95Å | |
| C40 | H78 | sing | 1.09Å | 1.10Å | |
| C40 | H79 | sing | 1.09Å | 1.10Å | |
| C41 | H80 | sing | 1.09Å | 1.10Å | |
| C41 | H81 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C25 | C24 | 120.5° | 120.7° |
| O8 | C25 | C26 | 124.0° | 122.1° |
| C45 | C24 | C25 | 108.6° | 110.6° |
| C45 | C24 | C23 | 113.4° | 112.2° |
| C45 | C24 | H40 | 107.8° | 109.8° |
| C24 | C45 | H41 | 109.5° | 109.4° |
| C24 | C45 | H42 | 109.5° | 109.4° |
| C24 | C45 | H43 | 109.5° | 109.5° |
| C24 | C25 | C26 | 115.4° | 117.3° |
| C25 | C24 | C23 | 110.9° | 108.3° |
| C25 | C24 | H40 | 108.0° | 108.2° |
| C25 | C26 | O9 | 115.1° | 109.9° |
| C25 | C26 | C27 | 114.3° | 110.0° |
| C25 | C26 | H44 | 106.8° | 111.3° |
| C24 | C23 | C22 | 114.7° | 112.2° |
| C24 | C23 | H38 | 108.2° | 104.2° |
| C24 | C23 | H39 | 108.1° | 109.7° |
| C23 | C24 | H40 | 107.9° | 107.6° |
| C23 | C22 | C44 | 103.7° | 108.2° |
| C23 | C22 | C21 | 110.7° | 104.1° |
| C23 | C22 | H34 | 109.1° | 108.3° |
| C22 | C23 | H38 | 108.1° | 111.5° |
| C22 | C23 | H39 | 108.2° | 110.1° |
| C53 | O10 | C27 | 113.4° | 114.0° |
| O10 | C53 | H49 | 109.5° | 109.4° |
| O10 | C53 | H50 | 109.5° | 109.5° |
| O10 | C53 | H51 | 109.5° | 109.5° |
| O10 | C27 | C26 | 111.8° | 114.8° |
| O10 | C27 | C28 | 109.3° | 111.6° |
| O10 | C27 | H48 | 108.8° | 109.8° |
| C44 | C22 | C21 | 115.1° | 108.7° |
| C44 | C22 | H34 | 109.2° | 116.5° |
| C22 | C44 | H35 | 109.5° | 109.5° |
| C22 | C44 | H36 | 109.5° | 109.5° |
| C22 | C44 | H37 | 109.5° | 109.4° |
| C22 | C21 | C20 | 129.3° | 124.3° |
| C22 | C21 | H33 | 115.4° | 120.5° |
| C21 | C22 | H34 | 108.8° | 110.3° |
| C47 | C30 | C29 | 108.4° | 106.5° |
| C47 | C30 | C31 | 111.2° | 113.8° |
| C47 | C30 | H56 | 108.6° | 110.3° |
| C30 | C47 | H57 | 109.5° | 109.5° |
| C30 | C47 | H58 | 109.5° | 109.4° |
| C30 | C47 | H59 | 109.4° | 109.5° |
| C50 | O9 | C26 | 117.6° | 114.0° |
| O9 | C50 | H45 | 109.5° | 109.5° |
| O9 | C50 | H46 | 109.5° | 109.5° |
| O9 | C50 | H47 | 109.4° | 109.5° |
| O9 | C26 | C27 | 106.4° | 110.8° |
| O9 | C26 | H44 | 107.8° | 104.6° |
| C26 | C27 | C28 | 112.2° | 109.6° |
| C27 | C26 | H44 | 106.0° | 110.1° |
| C26 | C27 | H48 | 106.8° | 107.9° |
| C3 | C4 | C5 | 109.4° | 109.8° |
| C4 | C3 | C2 | 117.9° | 112.4° |
| C4 | C3 | H2 | 107.3° | 108.2° |
| C4 | C3 | H3 | 107.3° | 104.5° |
| C3 | C4 | H4 | 109.5° | 113.7° |
| C3 | C4 | H5 | 109.5° | 106.5° |
| C4 | C5 | C6 | 106.0° | 113.4° |
| C5 | C4 | H4 | 109.5° | 109.0° |
| C5 | C4 | H5 | 109.5° | 105.8° |
| C4 | C5 | H6 | 110.3° | 110.2° |
| C4 | C5 | H7 | 110.3° | 111.7° |
| C30 | C29 | C28 | 127.4° | 129.6° |
| C29 | C30 | C31 | 111.8° | 108.2° |
| C30 | C29 | H55 | 116.3° | 117.5° |
| C29 | C30 | H56 | 108.5° | 105.9° |
| C29 | C28 | C27 | 122.2° | 119.3° |
| C29 | C28 | C46 | 125.6° | 119.8° |
| C28 | C29 | H55 | 116.3° | 112.9° |
| C27 | C28 | C46 | 112.2° | 120.7° |
| C28 | C27 | H48 | 107.6° | 102.3° |
| O11 | C31 | C30 | 124.5° | 119.4° |
| O11 | C31 | C32 | 120.3° | 123.2° |
| C3 | C2 | C1 | 113.1° | 106.3° |
| C3 | C2 | N1 | 107.1° | 107.5° |
| C3 | C2 | H1 | 106.1° | 108.4° |
| C2 | C3 | H2 | 107.3° | 109.6° |
| C2 | C3 | H3 | 107.3° | 111.9° |
| O2 | C1 | C2 | 122.9° | 117.7° |
| O2 | C1 | O1 | 124.9° | 119.8° |
| C30 | C31 | C32 | 115.2° | 117.3° |
| C31 | C30 | H56 | 108.3° | 111.7° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C21 | C20 | H32 | 120.1° | 112.7° |
| C20 | C21 | H33 | 115.4° | 115.2° |
| C28 | C46 | H52 | 109.5° | 109.4° |
| C28 | C46 | H53 | 109.4° | 109.5° |
| C28 | C46 | H54 | 109.5° | 109.5° |
| C31 | C32 | C33 | 118.0° | 110.6° |
| C31 | C32 | H60 | 107.3° | 112.0° |
| C31 | C32 | H61 | 107.3° | 108.3° |
| C20 | C19 | C18 | 123.1° | 112.1° |
| C20 | C19 | H31 | 118.4° | 121.2° |
| C19 | C20 | H32 | 120.1° | 126.8° |
| C5 | C6 | N1 | 109.9° | 108.8° |
| C6 | C5 | H6 | 110.3° | 106.8° |
| C6 | C5 | H7 | 110.3° | 107.0° |
| C5 | C6 | H8 | 109.4° | 110.0° |
| C5 | C6 | H9 | 109.3° | 112.6° |
| C2 | C1 | O1 | 112.2° | 122.4° |
| C1 | C2 | N1 | 117.3° | 115.1° |
| C1 | C2 | H1 | 105.8° | 110.3° |
| C1 | O1 | C33 | 122.7° | 117.6° |
| C2 | N1 | C6 | 116.0° | 119.4° |
| C2 | N1 | C7 | 119.5° | 121.0° |
| N1 | C2 | H1 | 106.6° | 109.0° |
| C38 | C37 | C36 | 110.4° | 109.4° |
| C37 | C38 | O12 | 122.6° | 109.4° |
| C37 | C38 | C39 | 106.3° | 109.5° |
| C38 | C37 | H70 | 109.2° | 109.5° |
| C38 | C37 | H71 | 109.2° | 109.5° |
| C37 | C38 | H72 | 105.5° | 109.5° |
| C37 | C36 | C35 | 110.3° | 109.4° |
| C37 | C36 | C41 | 112.7° | 109.5° |
| C37 | C36 | H69 | 108.4° | 109.5° |
| C36 | C37 | H70 | 109.2° | 109.5° |
| C36 | C37 | H71 | 109.3° | 109.5° |
| C19 | C18 | C17 | 124.5° | 119.8° |
| C19 | C18 | H30 | 117.8° | 119.3° |
| C18 | C19 | H31 | 118.5° | 126.6° |
| C51 | O12 | C38 | 123.8° | 114.0° |
| O12 | C51 | H73 | 109.5° | 109.5° |
| O12 | C51 | H74 | 109.5° | 109.5° |
| O12 | C51 | H75 | 109.4° | 109.4° |
| O12 | C38 | C39 | 109.6° | 109.5° |
| O12 | C38 | H72 | 106.5° | 109.5° |
| C32 | C33 | O1 | 123.4° | 108.2° |
| C32 | C33 | C34 | 117.6° | 109.1° |
| C33 | C32 | H60 | 107.3° | 106.2° |
| C33 | C32 | H61 | 107.3° | 111.6° |
| C32 | C33 | H62 | 103.0° | 109.4° |
| O1 | C33 | C34 | 104.2° | 108.6° |
| O1 | C33 | H62 | 103.2° | 109.3° |
| C33 | C34 | C35 | 107.2° | 109.5° |
| C33 | C34 | C48 | 116.2° | 109.5° |
| C34 | C33 | H62 | 102.6° | 112.2° |
| C33 | C34 | H63 | 106.4° | 109.5° |
| C18 | C17 | C16 | 130.5° | 121.6° |
| C18 | C17 | H29 | 114.7° | 115.8° |
| C17 | C18 | H30 | 117.7° | 121.0° |
| C6 | N1 | C7 | 124.5° | 119.5° |
| N1 | C6 | H8 | 109.4° | 108.4° |
| N1 | C6 | H9 | 109.4° | 112.8° |
| C36 | C35 | C34 | 115.5° | 109.5° |
| C35 | C36 | C41 | 108.0° | 109.5° |
| C36 | C35 | H67 | 108.0° | 109.4° |
| C36 | C35 | H68 | 107.9° | 109.4° |
| C35 | C36 | H69 | 109.0° | 109.5° |
| C35 | C34 | C48 | 113.4° | 109.5° |
| C35 | C34 | H63 | 106.8° | 109.5° |
| C34 | C35 | H67 | 107.9° | 109.5° |
| C34 | C35 | H68 | 107.9° | 109.5° |
| C38 | C39 | O13 | 112.1° | 109.5° |
| C38 | C39 | C40 | 113.1° | 109.5° |
| C39 | C38 | H72 | 105.0° | 109.5° |
| C38 | C39 | H76 | 107.4° | 109.5° |
| O13 | C39 | C40 | 106.9° | 109.5° |
| O13 | C39 | H76 | 109.3° | 109.4° |
| C39 | O13 | H77 | 109.5° | 114.0° |
| C39 | C40 | C41 | 112.8° | 109.5° |
| C40 | C39 | H76 | 107.9° | 109.4° |
| C39 | C40 | H78 | 108.6° | 109.5° |
| C39 | C40 | H79 | 108.6° | 109.5° |
| N1 | C7 | O3 | 121.3° | 119.0° |
| N1 | C7 | C8 | 121.5° | 123.4° |
| C43 | C16 | C17 | 124.8° | 122.0° |
| C43 | C16 | C15 | 116.5° | 115.9° |
| C16 | C43 | H26 | 109.5° | 109.4° |
| C16 | C43 | H27 | 109.4° | 109.5° |
| C16 | C43 | H28 | 109.5° | 109.5° |
| C36 | C41 | C40 | 112.5° | 109.5° |
| C41 | C36 | H69 | 108.5° | 109.5° |
| C36 | C41 | H80 | 108.7° | 109.5° |
| C36 | C41 | H81 | 108.7° | 109.5° |
| C48 | C34 | H63 | 106.3° | 109.5° |
| C34 | C48 | H64 | 109.5° | 109.5° |
| C34 | C48 | H65 | 109.5° | 109.5° |
| C34 | C48 | H66 | 109.5° | 109.4° |
| C41 | C40 | H78 | 108.6° | 109.5° |
| C41 | C40 | H79 | 108.6° | 109.5° |
| C40 | C41 | H80 | 108.7° | 109.5° |
| C40 | C41 | H81 | 108.7° | 109.5° |
| C17 | C16 | C15 | 118.7° | 121.7° |
| C16 | C17 | H29 | 114.7° | 121.7° |
| C16 | C15 | C14 | 108.8° | 105.3° |
| C16 | C15 | O7 | 109.4° | 108.9° |
| C16 | C15 | H22 | 108.2° | 104.7° |
| O3 | C7 | C8 | 117.2° | 117.6° |
| C7 | C8 | O4 | 120.9° | 115.5° |
| C7 | C8 | C9 | 123.8° | 124.6° |
| C15 | C14 | C13 | 125.3° | 108.3° |
| C14 | C15 | O7 | 112.5° | 112.9° |
| C15 | C14 | H20 | 105.4° | 105.3° |
| C15 | C14 | H21 | 105.4° | 110.9° |
| C14 | C15 | H22 | 108.4° | 114.8° |
| C14 | C13 | O5 | 111.1° | 109.8° |
| C14 | C13 | C12 | 109.7° | 110.0° |
| C14 | C13 | H15 | 108.5° | 113.1° |
| C13 | C14 | H20 | 105.4° | 109.1° |
| C13 | C14 | H21 | 105.4° | 106.7° |
| O4 | C8 | C9 | 115.3° | 119.2° |
| C8 | C9 | O5 | 105.2° | 115.1° |
| C8 | C9 | C10 | 111.8° | 110.7° |
| C8 | C9 | O6 | 109.6° | 106.6° |
| C15 | O7 | C49 | 117.6° | 114.0° |
| O7 | C15 | H22 | 109.5° | 109.7° |
| C13 | O5 | C9 | 123.3° | 116.9° |
| O5 | C13 | C12 | 109.4° | 107.1° |
| O5 | C13 | H15 | 109.6° | 107.0° |
| O5 | C9 | C10 | 114.0° | 111.8° |
| O5 | C9 | O6 | 106.8° | 105.6° |
| C13 | C12 | C11 | 114.6° | 110.3° |
| C13 | C12 | H13 | 108.2° | 107.9° |
| C13 | C12 | H14 | 108.2° | 110.7° |
| C12 | C13 | H15 | 108.4° | 109.7° |
| O7 | C49 | H23 | 109.5° | 109.5° |
| O7 | C49 | H24 | 109.5° | 109.5° |
| O7 | C49 | H25 | 109.5° | 109.5° |
| C10 | C9 | O6 | 109.3° | 106.5° |
| C9 | C10 | C11 | 110.4° | 105.3° |
| C9 | C10 | C42 | 114.5° | 112.4° |
| C9 | C10 | H10 | 106.6° | 105.6° |
| C9 | O6 | H16 | 109.5° | 114.0° |
| C12 | C11 | C10 | 115.8° | 114.8° |
| C12 | C11 | H11 | 107.9° | 111.7° |
| C12 | C11 | H12 | 107.9° | 107.1° |
| C11 | C12 | H13 | 108.2° | 111.1° |
| C11 | C12 | H14 | 108.1° | 111.2° |
| C11 | C10 | C42 | 111.1° | 109.9° |
| C11 | C10 | H10 | 106.7° | 108.1° |
| C10 | C11 | H11 | 107.9° | 106.8° |
| C10 | C11 | H12 | 107.9° | 112.8° |
| C42 | C10 | H10 | 106.9° | 115.1° |
| C10 | C42 | H17 | 109.5° | 109.4° |
| C10 | C42 | H18 | 109.4° | 109.5° |
| C10 | C42 | H19 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.4° | 110.2° |
| H4 | C4 | H5 | 109.5° | 111.7° |
| H6 | C5 | H7 | 109.5° | 107.4° |
| H8 | C6 | H9 | 109.5° | 104.0° |
| H11 | C11 | H12 | 109.4° | 103.1° |
| H13 | C12 | H14 | 109.5° | 105.5° |
| H17 | C42 | H18 | 109.5° | 109.5° |
| H17 | C42 | H19 | 109.5° | 109.5° |
| H18 | C42 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 116.3° |
| H23 | C49 | H24 | 109.5° | 109.5° |
| H23 | C49 | H25 | 109.4° | 109.5° |
| H24 | C49 | H25 | 109.5° | 109.5° |
| H26 | C43 | H27 | 109.5° | 109.4° |
| H26 | C43 | H28 | 109.5° | 109.5° |
| H27 | C43 | H28 | 109.5° | 109.5° |
| H35 | C44 | H36 | 109.5° | 109.5° |
| H35 | C44 | H37 | 109.4° | 109.5° |
| H36 | C44 | H37 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.5° | 108.9° |
| H41 | C45 | H42 | 109.4° | 109.5° |
| H41 | C45 | H43 | 109.4° | 109.5° |
| H42 | C45 | H43 | 109.5° | 109.5° |
| H45 | C50 | H46 | 109.5° | 109.5° |
| H45 | C50 | H47 | 109.5° | 109.4° |
| H46 | C50 | H47 | 109.5° | 109.5° |
| H49 | C53 | H50 | 109.5° | 109.5° |
| H49 | C53 | H51 | 109.4° | 109.5° |
| H50 | C53 | H51 | 109.5° | 109.5° |
| H52 | C46 | H53 | 109.5° | 109.5° |
| H52 | C46 | H54 | 109.5° | 109.5° |
| H53 | C46 | H54 | 109.5° | 109.5° |
| H57 | C47 | H58 | 109.4° | 109.4° |
| H57 | C47 | H59 | 109.5° | 109.5° |
| H58 | C47 | H59 | 109.5° | 109.5° |
| H60 | C32 | H61 | 109.5° | 108.1° |
| H64 | C48 | H65 | 109.5° | 109.5° |
| H64 | C48 | H66 | 109.5° | 109.5° |
| H65 | C48 | H66 | 109.5° | 109.5° |
| H67 | C35 | H68 | 109.5° | 109.5° |
| H70 | C37 | H71 | 109.5° | 109.5° |
| H73 | C51 | H74 | 109.4° | 109.5° |
| H73 | C51 | H75 | 109.5° | 109.5° |
| H74 | C51 | H75 | 109.5° | 109.5° |
| H78 | C40 | H79 | 109.4° | 109.4° |
| H80 | C41 | H81 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C25 | C24 | C45 | 37.8° | 152.0° |
| O8 | C25 | C24 | C26 | 180.0° | 178.3° |
| O8 | C25 | C24 | C23 | 87.4° | 28.7° |
| O8 | C25 | C26 | O9 | 32.2° | 123.3° |
| O8 | C25 | C26 | C27 | 91.4° | 1.0° |
| O8 | C25 | C24 | H40 | 154.5° | 87.7° |
| O8 | C25 | C26 | H44 | 151.7° | 121.3° |
| C45 | C24 | C25 | C23 | 125.3° | 123.3° |
| C45 | C24 | C25 | H40 | 116.7° | 120.3° |
| C45 | C24 | C25 | C26 | 142.2° | 29.7° |
| C45 | C24 | C23 | H40 | 119.4° | 120.9° |
| C45 | C24 | C23 | C22 | 76.3° | 117.8° |
| C45 | C24 | C23 | H38 | 162.9° | 3.0° |
| C45 | C24 | C23 | H39 | 44.5° | 119.6° |
| C24 | C45 | H41 | H42 | 120.0° | 120.0° |
| C24 | C45 | H41 | H43 | 120.0° | 120.0° |
| C24 | C45 | H42 | H43 | 120.0° | 120.0° |
| C25 | C24 | C23 | H40 | 118.1° | 116.7° |
| C25 | C24 | C23 | C22 | 161.2° | 119.8° |
| C24 | C25 | C26 | O9 | 147.9° | 55.0° |
| C24 | C25 | C26 | C27 | 88.6° | 177.2° |
| C25 | C24 | C23 | H38 | 40.4° | 119.4° |
| C25 | C24 | C23 | H39 | 78.0° | 2.8° |
| C25 | C24 | C45 | H41 | 180.0° | 64.0° |
| C25 | C24 | C45 | H42 | 60.0° | 56.0° |
| C25 | C24 | C45 | H43 | 60.0° | 176.0° |
| C24 | C25 | C26 | H44 | 28.3° | 60.5° |
| C26 | C25 | C24 | C23 | 92.6° | 153.0° |
| C25 | C26 | C27 | O10 | 49.7° | 37.6° |
| C25 | C26 | O9 | C50 | 64.4° | 154.7° |
| C25 | C26 | O9 | C27 | 127.7° | 121.8° |
| C25 | C26 | O9 | H44 | 119.0° | 119.6° |
| C25 | C26 | C27 | H44 | 117.3° | 123.0° |
| C25 | C26 | C27 | C28 | 73.6° | 88.9° |
| C26 | C25 | C24 | H40 | 25.5° | 90.6° |
| C25 | C26 | C27 | H48 | 168.7° | 160.5° |
| C24 | C23 | C22 | H38 | 120.8° | 116.5° |
| C24 | C23 | C22 | H39 | 120.8° | 122.5° |
| C24 | C23 | C22 | C44 | 167.7° | 92.8° |
| C24 | C23 | C22 | C21 | 43.7° | 151.7° |
| C24 | C23 | C22 | H34 | 76.0° | 34.4° |
| C24 | C23 | H38 | H39 | 117.6° | 117.1° |
| C23 | C24 | C45 | H41 | 56.2° | 57.1° |
| C23 | C24 | C45 | H42 | 63.8° | 177.1° |
| C23 | C24 | C45 | H43 | 176.2° | 62.9° |
| C23 | C22 | C44 | C21 | 121.1° | 112.4° |
| C23 | C22 | C44 | H34 | 116.2° | 122.3° |
| C23 | C22 | C21 | H34 | 119.9° | 116.0° |
| C23 | C22 | C21 | C20 | 127.1° | 51.6° |
| C23 | C22 | C21 | H33 | 52.9° | 130.5° |
| C23 | C22 | C44 | H35 | 180.0° | 52.4° |
| C23 | C22 | C44 | H36 | 60.0° | 67.6° |
| C23 | C22 | C44 | H37 | 60.0° | 172.4° |
| C22 | C23 | H38 | H39 | 117.6° | 121.7° |
| C22 | C23 | C24 | H40 | 43.1° | 3.1° |
| C53 | O10 | C27 | C26 | 130.1° | 150.0° |
| C53 | O10 | C27 | C28 | 104.9° | 84.5° |
| C53 | O10 | C27 | H48 | 12.3° | 28.2° |
| O10 | C53 | H49 | H50 | 120.0° | 119.9° |
| O10 | C53 | H49 | H51 | 120.0° | 120.0° |
| O10 | C53 | H50 | H51 | 120.0° | 120.0° |
| O10 | C27 | C26 | O9 | 78.4° | 84.1° |
| O10 | C27 | C26 | C28 | 123.3° | 126.5° |
| O10 | C27 | C26 | H48 | 119.0° | 122.9° |
| O10 | C27 | C28 | C29 | 20.9° | 81.0° |
| O10 | C27 | C28 | H48 | 118.1° | 117.3° |
| O10 | C27 | C28 | C46 | 159.0° | 95.7° |
| O10 | C27 | C26 | H44 | 167.1° | 160.6° |
| C27 | O10 | C53 | H49 | 180.0° | 60.0° |
| C27 | O10 | C53 | H50 | 60.0° | 60.0° |
| C27 | O10 | C53 | H51 | 60.0° | 180.0° |
| C44 | C22 | C21 | H34 | 122.9° | 128.9° |
| C44 | C22 | C21 | C20 | 115.7° | 63.5° |
| C44 | C22 | C21 | H33 | 64.3° | 114.4° |
| C22 | C44 | H35 | H36 | 120.0° | 120.0° |
| C22 | C44 | H35 | H37 | 120.0° | 120.0° |
| C22 | C44 | H36 | H37 | 120.0° | 120.0° |
| C44 | C22 | C23 | H38 | 47.0° | 23.7° |
| C44 | C22 | C23 | H39 | 71.5° | 144.7° |
| C22 | C21 | C20 | H33 | 180.0° | 178.0° |
| C22 | C21 | C20 | C19 | 179.5° | 172.5° |
| C22 | C21 | C20 | H32 | 0.6° | 1.4° |
| C21 | C22 | C44 | H35 | 58.9° | 60.0° |
| C21 | C22 | C44 | H36 | 61.1° | 179.9° |
| C21 | C22 | C44 | H37 | 178.9° | 59.9° |
| C21 | C22 | C23 | H38 | 77.1° | 91.8° |
| C21 | C22 | C23 | H39 | 164.5° | 29.3° |
| C47 | C30 | C29 | C31 | 122.9° | 122.7° |
| C47 | C30 | C29 | H56 | 117.7° | 117.4° |
| C47 | C30 | C29 | C28 | 132.8° | 67.1° |
| C47 | C30 | C31 | O11 | 8.2° | 143.1° |
| C47 | C30 | C31 | H56 | 119.2° | 125.7° |
| C47 | C30 | C31 | C32 | 171.8° | 38.6° |
| C47 | C30 | C29 | H55 | 47.2° | 114.0° |
| C30 | C47 | H57 | H58 | 120.0° | 119.9° |
| C30 | C47 | H57 | H59 | 120.0° | 120.0° |
| C30 | C47 | H58 | H59 | 120.0° | 120.0° |
| C50 | O9 | C26 | C27 | 167.9° | 83.5° |
| C50 | O9 | C26 | H44 | 54.6° | 35.1° |
| O9 | C50 | H45 | H46 | 120.0° | 120.0° |
| O9 | C50 | H45 | H47 | 120.0° | 120.0° |
| O9 | C50 | H46 | H47 | 120.0° | 120.0° |
| O9 | C26 | C27 | H44 | 114.5° | 115.3° |
| O9 | C26 | C27 | C28 | 158.3° | 149.4° |
| C26 | O9 | C50 | H45 | 180.0° | 175.0° |
| C26 | O9 | C50 | H46 | 60.0° | 55.0° |
| C26 | O9 | C50 | H47 | 60.0° | 65.1° |
| O9 | C26 | C27 | H48 | 40.6° | 38.8° |
| C26 | C27 | C28 | C29 | 103.8° | 150.6° |
| C26 | C27 | C28 | H48 | 117.3° | 114.3° |
| C26 | C27 | C28 | C46 | 76.4° | 32.7° |
| C3 | C4 | C5 | H4 | 120.0° | 125.1° |
| C3 | C4 | C5 | H5 | 120.0° | 114.6° |
| C4 | C3 | C2 | H2 | 121.2° | 120.3° |
| C4 | C3 | C2 | H3 | 121.2° | 117.2° |
| C3 | C4 | C5 | C6 | 59.0° | 9.7° |
| C4 | C3 | C2 | C1 | 86.1° | 173.5° |
| C4 | C3 | C2 | N1 | 44.7° | 49.6° |
| C4 | C3 | C2 | H1 | 158.2° | 68.0° |
| C4 | C3 | H2 | H3 | 116.2° | 113.6° |
| C3 | C4 | H4 | H5 | 120.0° | 120.6° |
| C3 | C4 | C5 | H6 | 178.4° | 109.9° |
| C3 | C4 | C5 | H7 | 60.5° | 130.7° |
| C5 | C4 | C3 | C2 | 53.1° | 59.4° |
| C4 | C5 | C6 | H6 | 119.5° | 121.6° |
| C4 | C5 | C6 | H7 | 119.5° | 123.6° |
| C4 | C5 | C6 | N1 | 63.9° | 44.3° |
| C5 | C4 | C3 | H2 | 68.2° | 61.7° |
| C5 | C4 | C3 | H3 | 174.3° | 179.1° |
| C5 | C4 | H4 | H5 | 120.0° | 116.5° |
| C4 | C5 | H6 | H7 | 121.6° | 121.9° |
| C4 | C5 | C6 | H8 | 56.1° | 74.3° |
| C4 | C5 | C6 | H9 | 176.0° | 170.2° |
| C30 | C29 | C28 | H55 | 180.0° | 179.0° |
| C30 | C29 | C28 | C27 | 179.9° | 176.7° |
| C29 | C30 | C31 | O11 | 113.1° | 25.0° |
| C29 | C30 | C31 | H56 | 119.5° | 116.2° |
| C30 | C29 | C28 | C46 | 0.3° | 0.1° |
| C29 | C30 | C31 | C32 | 67.0° | 156.7° |
| C29 | C30 | C47 | H57 | 180.0° | 65.6° |
| C29 | C30 | C47 | H58 | 60.0° | 174.5° |
| C29 | C30 | C47 | H59 | 60.0° | 54.4° |
| C29 | C28 | C27 | C46 | 179.9° | 176.7° |
| C28 | C29 | C30 | C31 | 104.3° | 55.6° |
| C29 | C28 | C27 | H48 | 139.0° | 36.3° |
| C29 | C28 | C46 | H52 | 180.0° | 121.6° |
| C29 | C28 | C46 | H53 | 60.0° | 1.6° |
| C29 | C28 | C46 | H54 | 60.0° | 118.4° |
| C28 | C29 | C30 | H56 | 15.0° | 175.5° |
| C28 | C27 | C26 | H44 | 43.8° | 34.1° |
| C27 | C28 | C46 | H52 | 0.1° | 55.1° |
| C27 | C28 | C46 | H53 | 120.2° | 175.1° |
| C27 | C28 | C46 | H54 | 119.9° | 64.9° |
| C27 | C28 | C29 | H55 | 0.1° | 2.4° |
| O11 | C31 | C30 | C32 | 179.9° | 178.3° |
| O11 | C31 | C32 | C33 | 28.0° | 28.9° |
| O11 | C31 | C30 | H56 | 127.4° | 91.2° |
| O11 | C31 | C32 | H60 | 149.2° | 147.2° |
| O11 | C31 | C32 | H61 | 93.2° | 93.7° |
| C3 | C2 | C1 | O2 | 48.5° | 113.8° |
| C3 | C2 | C1 | N1 | 125.5° | 118.9° |
| C3 | C2 | C1 | H1 | 115.8° | 117.3° |
| C3 | C2 | C1 | O1 | 132.4° | 70.6° |
| C3 | C2 | N1 | H1 | 113.2° | 117.3° |
| C3 | C2 | N1 | C6 | 48.3° | 9.8° |
| C3 | C2 | N1 | C7 | 132.9° | 173.1° |
| C2 | C3 | H2 | H3 | 116.2° | 123.5° |
| C2 | C3 | C4 | H4 | 66.9° | 178.2° |
| C2 | C3 | C4 | H5 | 173.1° | 54.7° |
| O2 | C1 | C2 | O1 | 179.0° | 175.6° |
| O2 | C1 | C2 | N1 | 174.1° | 5.1° |
| O2 | C1 | O1 | C33 | 13.5° | 0.9° |
| O2 | C1 | C2 | H1 | 67.2° | 128.9° |
| C30 | C31 | C32 | C33 | 152.1° | 149.4° |
| C31 | C30 | C29 | H55 | 75.7° | 123.3° |
| C31 | C30 | C47 | H57 | 56.8° | 53.5° |
| C31 | C30 | C47 | H58 | 176.7° | 66.5° |
| C31 | C30 | C47 | H59 | 63.2° | 173.5° |
| C30 | C31 | C32 | H60 | 30.9° | 31.1° |
| C30 | C31 | C32 | H61 | 86.7° | 88.0° |
| C21 | C20 | C19 | H32 | 180.0° | 173.0° |
| C21 | C20 | C19 | C18 | 152.2° | 175.3° |
| C21 | C20 | C19 | H31 | 27.8° | 1.1° |
| C20 | C21 | C22 | H34 | 7.2° | 167.6° |
| C46 | C28 | C27 | H48 | 40.9° | 147.0° |
| C28 | C46 | H52 | H53 | 120.0° | 120.0° |
| C28 | C46 | H52 | H54 | 120.0° | 120.0° |
| C28 | C46 | H53 | H54 | 120.0° | 120.0° |
| C46 | C28 | C29 | H55 | 179.7° | 179.1° |
| C31 | C32 | C33 | H60 | 121.2° | 121.8° |
| C31 | C32 | C33 | H61 | 121.2° | 120.7° |
| C31 | C32 | C33 | O1 | 68.1° | 168.1° |
| C31 | C32 | C33 | C34 | 159.5° | 74.0° |
| C32 | C31 | C30 | H56 | 52.5° | 87.1° |
| C31 | C32 | H60 | H61 | 116.1° | 119.2° |
| C31 | C32 | C33 | H62 | 47.6° | 49.1° |
| C20 | C19 | C18 | H31 | 180.0° | 176.1° |
| C20 | C19 | C18 | C17 | 179.0° | 171.8° |
| C20 | C19 | C18 | H30 | 1.0° | 9.0° |
| C19 | C20 | C21 | H33 | 0.5° | 9.5° |
| C5 | C6 | N1 | C2 | 61.8° | 57.2° |
| C5 | C6 | N1 | H8 | 120.1° | 119.7° |
| C5 | C6 | N1 | H9 | 120.0° | 125.7° |
| C5 | C6 | N1 | C7 | 119.5° | 125.6° |
| C6 | C5 | C4 | H4 | 61.0° | 134.8° |
| C6 | C5 | C4 | H5 | 179.0° | 104.9° |
| C6 | C5 | H6 | H7 | 121.6° | 114.5° |
| C5 | C6 | H8 | H9 | 119.8° | 120.8° |
| C1 | C2 | N1 | H1 | 118.3° | 124.4° |
| C2 | C1 | O1 | C33 | 167.5° | 176.4° |
| C1 | C2 | N1 | C6 | 80.2° | 108.5° |
| C1 | C2 | N1 | C7 | 98.6° | 68.7° |
| C1 | C2 | C3 | H2 | 152.6° | 53.1° |
| C1 | C2 | C3 | H3 | 35.1° | 69.4° |
| O1 | C1 | C2 | N1 | 6.9° | 170.5° |
| C1 | O1 | C33 | C32 | 120.9° | 152.6° |
| C1 | O1 | C33 | C34 | 101.5° | 89.2° |
| O1 | C1 | C2 | H1 | 111.8° | 46.7° |
| C1 | O1 | C33 | H62 | 5.4° | 33.5° |
| C2 | N1 | C6 | C7 | 178.7° | 177.2° |
| C2 | N1 | C7 | O3 | 0.8° | 21.1° |
| C2 | N1 | C7 | C8 | 179.5° | 161.7° |
| N1 | C2 | C3 | H2 | 76.5° | 70.7° |
| N1 | C2 | C3 | H3 | 165.9° | 166.8° |
| C2 | N1 | C6 | H8 | 58.2° | 62.5° |
| C2 | N1 | C6 | H9 | 178.1° | 177.1° |
| C38 | C37 | C36 | H70 | 120.1° | 120.0° |
| C38 | C37 | C36 | H71 | 120.1° | 120.0° |
| C37 | C38 | O12 | C51 | 72.5° | 150.0° |
| C37 | C38 | O12 | C39 | 125.6° | 120.0° |
| C37 | C38 | O12 | H72 | 121.4° | 120.0° |
| C38 | C37 | C36 | C35 | 179.8° | 180.0° |
| C37 | C38 | C39 | H72 | 111.5° | 120.1° |
| C37 | C38 | C39 | O13 | 179.7° | 179.9° |
| C37 | C38 | C39 | C40 | 58.8° | 60.0° |
| C38 | C37 | C36 | C41 | 59.1° | 60.0° |
| C38 | C37 | C36 | H69 | 61.0° | 60.0° |
| C38 | C37 | H70 | H71 | 119.6° | 120.0° |
| C37 | C38 | C39 | H76 | 60.2° | 59.9° |
| C36 | C37 | C38 | O12 | 172.1° | 180.0° |
| C37 | C36 | C35 | C41 | 123.5° | 120.0° |
| C37 | C36 | C35 | H69 | 118.8° | 120.0° |
| C37 | C36 | C35 | C34 | 98.7° | 65.9° |
| C36 | C37 | C38 | C39 | 60.9° | 60.0° |
| C37 | C36 | C41 | H69 | 120.0° | 120.0° |
| C37 | C36 | C41 | C40 | 50.2° | 60.0° |
| C37 | C36 | C35 | H67 | 140.4° | 54.1° |
| C37 | C36 | C35 | H68 | 22.1° | 174.1° |
| C36 | C37 | H70 | H71 | 119.6° | 120.0° |
| C36 | C37 | C38 | H72 | 50.3° | 60.0° |
| C37 | C36 | C41 | H80 | 70.3° | 60.0° |
| C37 | C36 | C41 | H81 | 170.6° | 180.0° |
| C19 | C18 | C17 | H30 | 180.0° | 179.1° |
| C19 | C18 | C17 | C16 | 161.1° | 179.4° |
| C19 | C18 | C17 | H29 | 18.8° | 10.9° |
| C18 | C19 | C20 | H32 | 27.8° | 2.3° |
| C51 | O12 | C38 | C39 | 161.8° | 90.0° |
| C51 | O12 | C38 | H72 | 48.8° | 30.0° |
| O12 | C51 | H73 | H74 | 120.0° | 120.0° |
| O12 | C51 | H73 | H75 | 120.0° | 119.9° |
| O12 | C51 | H74 | H75 | 120.0° | 120.0° |
| O12 | C38 | C39 | H72 | 114.0° | 120.0° |
| O12 | C38 | C39 | O13 | 45.9° | 60.0° |
| O12 | C38 | C39 | C40 | 166.7° | 180.0° |
| O12 | C38 | C37 | H70 | 67.8° | 60.0° |
| O12 | C38 | C37 | H71 | 51.9° | 60.0° |
| C38 | O12 | C51 | H73 | 180.0° | 60.0° |
| C38 | O12 | C51 | H74 | 60.0° | 60.0° |
| C38 | O12 | C51 | H75 | 60.0° | 180.0° |
| O12 | C38 | C39 | H76 | 74.3° | 60.0° |
| C32 | C33 | O1 | C34 | 137.6° | 118.2° |
| C32 | C33 | O1 | H62 | 115.6° | 119.1° |
| C32 | C33 | C34 | H62 | 112.2° | 121.4° |
| C32 | C33 | C34 | C35 | 71.9° | 173.8° |
| C32 | C33 | C34 | C48 | 56.1° | 66.2° |
| C33 | C32 | H60 | H61 | 116.2° | 119.9° |
| C32 | C33 | C34 | H63 | 174.2° | 53.8° |
| O1 | C33 | C34 | H62 | 107.3° | 120.9° |
| O1 | C33 | C34 | C35 | 147.6° | 56.1° |
| O1 | C33 | C34 | C48 | 84.4° | 176.1° |
| O1 | C33 | C32 | H60 | 170.7° | 70.1° |
| O1 | C33 | C32 | H61 | 53.1° | 47.5° |
| O1 | C33 | C34 | H63 | 33.7° | 63.9° |
| C33 | C34 | C35 | C36 | 165.5° | 176.1° |
| C33 | C34 | C35 | C48 | 129.7° | 120.0° |
| C33 | C34 | C35 | H63 | 113.6° | 120.0° |
| C33 | C34 | C48 | H63 | 118.1° | 120.0° |
| C34 | C33 | C32 | H60 | 38.3° | 47.8° |
| C34 | C33 | C32 | H61 | 79.3° | 165.4° |
| C33 | C34 | C48 | H64 | 180.0° | 71.8° |
| C33 | C34 | C48 | H65 | 60.0° | 168.2° |
| C33 | C34 | C48 | H66 | 60.0° | 48.2° |
| C33 | C34 | C35 | H67 | 73.6° | 56.1° |
| C33 | C34 | C35 | H68 | 44.6° | 64.0° |
| C18 | C17 | C16 | C43 | 0.7° | 19.9° |
| C18 | C17 | C16 | H29 | 180.0° | 169.0° |
| C18 | C17 | C16 | C15 | 179.5° | 167.7° |
| C17 | C18 | C19 | H31 | 1.0° | 4.3° |
| C6 | N1 | C7 | O3 | 179.5° | 156.1° |
| C6 | N1 | C7 | C8 | 0.9° | 21.2° |
| C6 | N1 | C2 | H1 | 161.5° | 127.1° |
| N1 | C6 | C5 | H6 | 176.6° | 165.9° |
| N1 | C6 | C5 | H7 | 55.6° | 79.3° |
| N1 | C6 | H8 | H9 | 119.8° | 120.3° |
| C36 | C35 | C34 | H67 | 120.9° | 120.0° |
| C36 | C35 | C34 | H68 | 120.9° | 119.9° |
| C35 | C36 | C41 | H69 | 118.0° | 120.0° |
| C36 | C35 | C34 | C48 | 64.9° | 63.9° |
| C35 | C36 | C41 | C40 | 172.2° | 180.0° |
| C36 | C35 | C34 | H63 | 51.8° | 56.1° |
| C36 | C35 | H67 | H68 | 117.2° | 119.9° |
| C35 | C36 | C37 | H70 | 59.7° | 60.0° |
| C35 | C36 | C37 | H71 | 60.0° | 60.0° |
| C35 | C36 | C41 | H80 | 51.7° | 60.0° |
| C35 | C36 | C41 | H81 | 67.3° | 60.0° |
| C34 | C35 | C36 | C41 | 137.8° | 174.1° |
| C35 | C34 | C48 | H63 | 117.0° | 120.0° |
| C35 | C34 | C33 | H62 | 40.3° | 64.8° |
| C35 | C34 | C48 | H64 | 55.1° | 168.2° |
| C35 | C34 | C48 | H65 | 64.9° | 48.2° |
| C35 | C34 | C48 | H66 | 175.1° | 71.8° |
| C34 | C35 | H67 | H68 | 117.2° | 120.1° |
| C34 | C35 | C36 | H69 | 20.1° | 54.0° |
| C38 | C39 | O13 | C40 | 124.4° | 120.0° |
| C38 | C39 | O13 | H76 | 119.0° | 120.0° |
| C38 | C39 | C40 | H76 | 118.7° | 120.0° |
| C38 | C39 | C40 | C41 | 52.4° | 60.0° |
| C39 | C38 | C37 | H70 | 59.2° | 180.0° |
| C39 | C38 | C37 | H71 | 179.0° | 60.0° |
| C38 | C39 | O13 | H77 | 180.0° | 180.0° |
| C38 | C39 | C40 | H78 | 68.1° | 60.0° |
| C38 | C39 | C40 | H79 | 172.9° | 180.0° |
| O13 | C39 | C40 | H76 | 117.5° | 119.9° |
| O13 | C39 | C40 | C41 | 176.2° | 180.0° |
| O13 | C39 | C38 | H72 | 68.1° | 60.0° |
| O13 | C39 | C40 | H78 | 55.7° | 60.0° |
| O13 | C39 | C40 | H79 | 63.3° | 59.9° |
| C39 | C40 | C41 | C36 | 46.8° | 60.0° |
| C39 | C40 | C41 | H78 | 120.5° | 120.0° |
| C39 | C40 | C41 | H79 | 120.5° | 120.1° |
| C40 | C39 | C38 | H72 | 52.7° | 60.0° |
| C40 | C39 | O13 | H77 | 55.6° | 59.9° |
| C39 | C40 | H78 | H79 | 118.4° | 120.0° |
| C39 | C40 | C41 | H80 | 73.7° | 60.0° |
| C39 | C40 | C41 | H81 | 167.2° | 180.0° |
| N1 | C7 | O3 | C8 | 179.7° | 177.4° |
| N1 | C7 | C8 | O4 | 88.5° | 24.8° |
| N1 | C7 | C8 | C9 | 91.9° | 164.6° |
| C7 | N1 | C2 | H1 | 19.7° | 55.8° |
| C7 | N1 | C6 | H8 | 120.5° | 114.7° |
| C7 | N1 | C6 | H9 | 0.6° | 0.0° |
| C43 | C16 | C17 | C15 | 179.9° | 172.4° |
| C43 | C16 | C15 | C14 | 70.7° | 68.3° |
| C43 | C16 | C15 | O7 | 52.5° | 170.4° |
| C43 | C16 | C15 | H22 | 171.7° | 53.1° |
| C16 | C43 | H26 | H27 | 120.0° | 119.9° |
| C16 | C43 | H26 | H28 | 120.0° | 120.0° |
| C16 | C43 | H27 | H28 | 120.0° | 120.0° |
| C43 | C16 | C17 | H29 | 179.3° | 171.1° |
| C36 | C41 | C40 | H80 | 120.4° | 120.0° |
| C36 | C41 | C40 | H81 | 120.4° | 120.0° |
| C41 | C36 | C35 | H67 | 16.9° | 65.9° |
| C41 | C36 | C35 | H68 | 101.4° | 54.1° |
| C41 | C36 | C37 | H70 | 61.0° | 180.0° |
| C41 | C36 | C37 | H71 | 179.3° | 60.0° |
| C36 | C41 | C40 | H78 | 73.8° | 60.0° |
| C36 | C41 | C40 | H79 | 167.2° | 180.0° |
| C36 | C41 | H80 | H81 | 118.6° | 120.0° |
| C48 | C34 | C33 | H62 | 168.3° | 55.2° |
| C34 | C48 | H64 | H65 | 120.0° | 120.0° |
| C34 | C48 | H64 | H66 | 120.0° | 119.9° |
| C34 | C48 | H65 | H66 | 120.0° | 120.0° |
| C48 | C34 | C35 | H67 | 56.0° | 176.1° |
| C48 | C34 | C35 | H68 | 174.3° | 56.0° |
| C40 | C41 | C36 | H69 | 69.8° | 60.0° |
| C41 | C40 | C39 | H76 | 66.3° | 60.0° |
| C41 | C40 | H78 | H79 | 118.5° | 120.0° |
| C40 | C41 | H80 | H81 | 118.6° | 120.0° |
| C17 | C16 | C15 | C14 | 109.4° | 118.9° |
| C17 | C16 | C15 | O7 | 127.4° | 2.4° |
| C17 | C16 | C15 | H22 | 8.2° | 119.7° |
| C17 | C16 | C43 | H26 | 180.0° | 97.1° |
| C17 | C16 | C43 | H27 | 60.0° | 22.8° |
| C17 | C16 | C43 | H28 | 60.0° | 142.8° |
| C16 | C17 | C18 | H30 | 18.8° | 0.3° |
| C16 | C15 | C14 | O7 | 121.4° | 118.7° |
| C16 | C15 | C14 | H22 | 117.4° | 114.6° |
| C16 | C15 | C14 | C13 | 179.1° | 148.2° |
| C16 | C15 | O7 | H22 | 118.4° | 114.1° |
| C16 | C15 | O7 | C49 | 96.9° | 93.4° |
| C16 | C15 | C14 | H20 | 57.0° | 95.2° |
| C16 | C15 | C14 | H21 | 58.8° | 31.4° |
| C15 | C16 | C43 | H26 | 0.1° | 90.0° |
| C15 | C16 | C43 | H27 | 119.9° | 150.0° |
| C15 | C16 | C43 | H28 | 120.1° | 30.0° |
| C15 | C16 | C17 | H29 | 0.6° | 1.3° |
| O3 | C7 | C8 | O4 | 91.1° | 157.9° |
| O3 | C7 | C8 | C9 | 88.5° | 12.7° |
| C7 | C8 | O4 | C9 | 179.6° | 171.2° |
| C7 | C8 | C9 | O5 | 81.6° | 54.1° |
| C7 | C8 | C9 | C10 | 42.6° | 178.1° |
| C7 | C8 | C9 | O6 | 163.9° | 62.7° |
| C15 | C14 | C13 | H20 | 122.1° | 114.1° |
| C15 | C14 | C13 | H21 | 122.1° | 119.5° |
| C14 | C15 | O7 | H22 | 120.6° | 129.3° |
| C15 | C14 | C13 | O5 | 156.8° | 163.0° |
| C15 | C14 | C13 | C12 | 82.1° | 79.4° |
| C14 | C15 | O7 | C49 | 142.1° | 150.0° |
| C15 | C14 | C13 | H15 | 36.2° | 43.6° |
| C15 | C14 | H20 | H21 | 112.9° | 123.2° |
| C13 | C14 | C15 | O7 | 57.7° | 29.5° |
| C14 | C13 | O5 | C12 | 121.3° | 119.4° |
| C14 | C13 | O5 | H15 | 120.0° | 123.0° |
| C14 | C13 | O5 | C9 | 167.2° | 177.4° |
| C14 | C13 | C12 | H15 | 118.4° | 125.0° |
| C14 | C13 | C12 | C11 | 165.5° | 128.2° |
| C14 | C13 | C12 | H13 | 44.8° | 110.3° |
| C14 | C13 | C12 | H14 | 73.7° | 4.7° |
| C13 | C14 | H20 | H21 | 112.9° | 120.7° |
| C13 | C14 | C15 | H22 | 63.5° | 97.1° |
| O4 | C8 | C9 | O5 | 98.8° | 116.3° |
| O4 | C8 | C9 | C10 | 137.0° | 11.6° |
| O4 | C8 | C9 | O6 | 15.8° | 127.0° |
| C8 | C9 | O5 | C13 | 169.4° | 178.4° |
| C8 | C9 | O5 | C10 | 122.8° | 127.3° |
| C8 | C9 | O5 | O6 | 116.4° | 117.3° |
| C8 | C9 | C10 | O6 | 121.4° | 115.4° |
| C8 | C9 | C10 | C11 | 160.5° | 121.7° |
| C8 | C9 | C10 | C42 | 73.1° | 118.7° |
| C8 | C9 | C10 | H10 | 44.9° | 7.5° |
| C8 | C9 | O6 | H16 | 7.4° | 60.0° |
| O7 | C15 | C14 | H20 | 64.4° | 146.1° |
| O7 | C15 | C14 | H21 | 179.8° | 87.3° |
| C15 | O7 | C49 | H23 | 180.0° | 180.0° |
| C15 | O7 | C49 | H24 | 60.0° | 60.0° |
| C15 | O7 | C49 | H25 | 60.0° | 60.0° |
| O5 | C13 | C12 | H15 | 119.5° | 115.8° |
| C13 | O5 | C9 | C10 | 46.6° | 54.3° |
| C13 | O5 | C9 | O6 | 74.2° | 61.1° |
| O5 | C13 | C12 | C11 | 43.4° | 8.9° |
| O5 | C13 | C12 | H13 | 77.4° | 130.5° |
| O5 | C13 | C12 | H14 | 164.1° | 114.6° |
| O5 | C13 | C14 | H20 | 34.7° | 82.9° |
| O5 | C13 | C14 | H21 | 81.1° | 43.5° |
| C9 | O5 | C13 | C12 | 45.9° | 63.2° |
| O5 | C9 | C10 | O6 | 119.4° | 114.9° |
| O5 | C9 | C10 | C11 | 41.4° | 8.0° |
| O5 | C9 | C10 | C42 | 167.8° | 111.6° |
| O5 | C9 | C10 | H10 | 74.2° | 122.2° |
| C9 | O5 | C13 | H15 | 72.8° | 54.3° |
| O5 | C9 | O6 | H16 | 106.0° | 62.8° |
| C13 | C12 | C11 | H13 | 120.7° | 119.7° |
| C13 | C12 | C11 | H14 | 120.7° | 123.2° |
| C13 | C12 | C11 | C10 | 47.0° | 50.6° |
| C13 | C12 | C11 | H11 | 167.9° | 172.4° |
| C13 | C12 | C11 | H12 | 74.0° | 75.5° |
| C13 | C12 | H13 | H14 | 117.7° | 118.4° |
| C12 | C13 | C14 | H20 | 155.8° | 34.7° |
| C12 | C13 | C14 | H21 | 40.1° | 161.1° |
| C49 | O7 | C15 | H22 | 21.6° | 20.7° |
| O7 | C49 | H23 | H24 | 120.0° | 120.0° |
| O7 | C49 | H23 | H25 | 120.0° | 120.0° |
| O7 | C49 | H24 | H25 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 44.0° | 58.8° |
| C9 | C10 | C11 | C42 | 128.2° | 121.2° |
| C9 | C10 | C11 | H10 | 115.5° | 112.5° |
| C9 | C10 | C42 | H10 | 117.9° | 120.8° |
| C9 | C10 | C11 | H11 | 164.9° | 176.8° |
| C9 | C10 | C11 | H12 | 76.9° | 64.2° |
| C10 | C9 | O6 | H16 | 130.2° | 178.2° |
| C9 | C10 | C42 | H17 | 180.0° | 60.0° |
| C9 | C10 | C42 | H18 | 60.0° | 180.0° |
| C9 | C10 | C42 | H19 | 60.0° | 60.0° |
| O6 | C9 | C10 | C11 | 78.0° | 122.8° |
| O6 | C9 | C10 | C42 | 48.3° | 3.3° |
| O6 | C9 | C10 | H10 | 166.4° | 122.9° |
| C12 | C11 | C10 | H11 | 120.9° | 124.4° |
| C12 | C11 | C10 | H12 | 120.9° | 123.1° |
| C12 | C11 | C10 | C42 | 172.2° | 62.4° |
| C12 | C11 | C10 | H10 | 71.5° | 171.3° |
| C12 | C11 | H11 | H12 | 117.1° | 114.6° |
| C11 | C12 | H13 | H14 | 117.7° | 120.6° |
| C11 | C12 | C13 | H15 | 76.1° | 106.8° |
| C11 | C10 | C42 | H10 | 116.1° | 122.2° |
| C10 | C11 | H11 | H12 | 117.1° | 119.1° |
| C10 | C11 | C12 | H13 | 73.8° | 69.1° |
| C10 | C11 | C12 | H14 | 167.7° | 173.8° |
| C11 | C10 | C42 | H17 | 54.0° | 176.9° |
| C11 | C10 | C42 | H18 | 66.0° | 63.1° |
| C11 | C10 | C42 | H19 | 174.0° | 56.9° |
| C42 | C10 | C11 | H11 | 66.8° | 62.0° |
| C42 | C10 | C11 | H12 | 51.3° | 174.5° |
| C10 | C42 | H17 | H18 | 120.0° | 120.0° |
| C10 | C42 | H17 | H19 | 120.0° | 120.0° |
| C10 | C42 | H18 | H19 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 37.0° | 171.7° |
| H1 | C2 | C3 | H3 | 80.5° | 49.2° |
| H2 | C3 | C4 | H4 | 171.9° | 60.7° |
| H2 | C3 | C4 | H5 | 51.8° | 175.9° |
| H3 | C3 | C4 | H4 | 54.3° | 56.7° |
| H3 | C3 | C4 | H5 | 65.7° | 66.8° |
| H4 | C4 | C5 | H6 | 58.5° | 15.2° |
| H4 | C4 | C5 | H7 | 179.6° | 104.1° |
| H5 | C4 | C5 | H6 | 61.6° | 135.5° |
| H5 | C4 | C5 | H7 | 59.5° | 16.1° |
| H6 | C5 | C6 | H8 | 63.3° | 47.3° |
| H6 | C5 | C6 | H9 | 56.6° | 68.2° |
| H7 | C5 | C6 | H8 | 175.6° | 162.1° |
| H7 | C5 | C6 | H9 | 64.5° | 46.6° |
| H10 | C10 | C11 | H11 | 49.4° | 64.3° |
| H10 | C10 | C11 | H12 | 167.6° | 48.2° |
| H10 | C10 | C42 | H17 | 62.1° | 60.8° |
| H10 | C10 | C42 | H18 | 177.9° | 59.1° |
| H10 | C10 | C42 | H19 | 57.9° | 179.1° |
| H11 | C11 | C12 | H13 | 47.2° | 52.7° |
| H11 | C11 | C12 | H14 | 71.4° | 64.4° |
| H12 | C11 | C12 | H13 | 165.3° | 164.8° |
| H12 | C11 | C12 | H14 | 46.8° | 47.7° |
| H13 | C12 | C13 | H15 | 163.2° | 14.7° |
| H14 | C12 | C13 | H15 | 44.6° | 129.7° |
| H15 | C13 | C14 | H20 | 85.9° | 157.7° |
| H15 | C13 | C14 | H21 | 158.4° | 75.9° |
| H17 | C42 | H18 | H19 | 120.0° | 120.1° |
| H20 | C14 | C15 | H22 | 174.4° | 19.5° |
| H21 | C14 | C15 | H22 | 58.6° | 146.0° |
| H23 | C49 | H24 | H25 | 120.0° | 120.0° |
| H26 | C43 | H27 | H28 | 120.0° | 120.1° |
| H29 | C17 | C18 | H30 | 161.2° | 170.0° |
| H30 | C18 | C19 | H31 | 179.0° | 174.8° |
| H31 | C19 | C20 | H32 | 152.2° | 174.1° |
| H32 | C20 | C21 | H33 | 179.5° | 176.6° |
| H33 | C21 | C22 | H34 | 172.8° | 14.5° |
| H34 | C22 | C44 | H35 | 63.8° | 174.7° |
| H34 | C22 | C44 | H36 | 176.2° | 54.7° |
| H34 | C22 | C44 | H37 | 56.2° | 65.3° |
| H34 | C22 | C23 | H38 | 163.2° | 150.9° |
| H34 | C22 | C23 | H39 | 44.8° | 88.1° |
| H35 | C44 | H36 | H37 | 120.0° | 120.0° |
| H38 | C23 | C24 | H40 | 77.7° | 123.9° |
| H39 | C23 | C24 | H40 | 163.9° | 119.6° |
| H40 | C24 | C45 | H41 | 63.2° | 176.6° |
| H40 | C24 | C45 | H42 | 176.8° | 63.4° |
| H40 | C24 | C45 | H43 | 56.8° | 56.7° |
| H41 | C45 | H42 | H43 | 119.9° | 120.0° |
| H44 | C26 | C27 | H48 | 74.0° | 76.5° |
| H45 | C50 | H46 | H47 | 120.0° | 119.9° |
| H49 | C53 | H50 | H51 | 120.0° | 120.0° |
| H52 | C46 | H53 | H54 | 120.0° | 120.1° |
| H55 | C29 | C30 | H56 | 165.0° | 3.5° |
| H56 | C30 | C47 | H57 | 62.3° | 179.9° |
| H56 | C30 | C47 | H58 | 57.6° | 60.0° |
| H56 | C30 | C47 | H59 | 177.7° | 60.1° |
| H57 | C47 | H58 | H59 | 120.0° | 120.0° |
| H60 | C32 | C33 | H62 | 73.7° | 170.9° |
| H61 | C32 | C33 | H62 | 168.7° | 71.5° |
| H62 | C33 | C34 | H63 | 73.7° | 175.2° |
| H63 | C34 | C48 | H64 | 61.9° | 48.2° |
| H63 | C34 | C48 | H65 | 178.1° | 71.8° |
| H63 | C34 | C48 | H66 | 58.1° | 168.2° |
| H63 | C34 | C35 | H67 | 172.7° | 63.9° |
| H63 | C34 | C35 | H68 | 69.0° | 176.0° |
| H64 | C48 | H65 | H66 | 120.0° | 120.0° |
| H67 | C35 | C36 | H69 | 100.8° | 174.1° |
| H68 | C35 | C36 | H69 | 140.9° | 65.9° |
| H69 | C36 | C37 | H70 | 178.9° | 60.0° |
| H69 | C36 | C37 | H71 | 59.1° | 180.0° |
| H69 | C36 | C41 | H80 | 169.7° | 180.0° |
| H69 | C36 | C41 | H81 | 50.6° | 60.0° |
| H70 | C37 | C38 | H72 | 170.4° | 60.0° |
| H71 | C37 | C38 | H72 | 69.9° | 180.0° |
| H72 | C38 | C39 | H76 | 171.7° | NaN° |
| H73 | C51 | H74 | H75 | 120.0° | 120.0° |
| H76 | C39 | O13 | H77 | 61.0° | 60.0° |
| H76 | C39 | C40 | H78 | 173.2° | 180.0° |
| H76 | C39 | C40 | H79 | 54.2° | 60.0° |
| H78 | C40 | C41 | H80 | 165.8° | 180.0° |
| H78 | C40 | C41 | H81 | 46.7° | 60.0° |
| H79 | C40 | C41 | H80 | 46.8° | 60.0° |
| H79 | C40 | C41 | H81 | 72.3° | 60.0° |
