XZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O78 | C79 | sing | 1.43Å | 1.43Å | |
| O78 | C54 | sing | 1.43Å | 1.44Å | |
| C53 | C52 | sing | 1.51Å | 1.51Å | |
| C52 | C54 | sing | 1.51Å | 1.51Å | |
| C52 | C51 | doub | 1.34Å | 1.36Å | |
| O61 | C60 | sing | 1.44Å | 1.44Å | |
| C54 | C56 | sing | 1.52Å | 1.53Å | |
| C68 | C67 | sing | 1.52Å | 1.54Å | |
| C68 | C69 | sing | 1.52Å | 1.52Å | |
| O63 | C62 | doub | 1.21Å | 1.21Å | |
| C56 | C57 | sing | 1.52Å | 1.54Å | |
| C57 | O59 | sing | 1.44Å | 1.44Å | |
| C57 | C77 | sing | 1.53Å | 1.54Å | |
| O59 | C60 | sing | 1.44Å | 1.43Å | |
| C67 | N66 | sing | 1.48Å | 1.51Å | |
| C51 | C50 | sing | 1.46Å | 1.47Å | |
| C50 | C49 | doub | 1.34Å | 1.35Å | |
| C81 | O80 | sing | 1.43Å | 1.42Å | |
| C60 | C62 | sing | 1.48Å | 1.51Å | |
| C60 | C73 | sing | 1.54Å | 1.55Å | |
| C62 | C64 | sing | 1.46Å | 1.49Å | |
| C69 | C70 | sing | 1.53Å | 1.52Å | |
| O80 | C23 | sing | 1.43Å | 1.44Å | |
| C48 | C49 | sing | 1.47Å | 1.47Å | |
| C48 | C47 | doub | 1.33Å | 1.33Å | |
| C27 | C25 | sing | 1.53Å | 1.55Å | |
| N66 | C64 | sing | 1.33Å | 1.37Å | |
| N66 | C71 | sing | 1.46Å | 1.50Å | |
| C77 | C76 | sing | 1.53Å | 1.54Å | |
| C64 | O65 | doub | 1.21Å | 1.22Å | |
| C70 | C71 | sing | 1.54Å | 1.54Å | |
| C73 | C76 | sing | 1.53Å | 1.54Å | |
| C73 | C75 | sing | 1.53Å | 1.54Å | |
| C44 | C47 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.54Å | |
| C44 | C43 | sing | 1.53Å | 1.55Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.52Å | 1.53Å | |
| C71 | C2 | sing | 1.51Å | 1.53Å | |
| C25 | C28 | sing | 1.50Å | 1.52Å | |
| C42 | C40 | sing | 1.53Å | 1.56Å | |
| O3 | C2 | sing | 1.34Å | 1.36Å | |
| O3 | C4 | sing | 1.45Å | 1.47Å | |
| C22 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | O1 | doub | 1.20Å | 1.21Å | |
| C43 | C40 | sing | 1.53Å | 1.55Å | |
| C40 | C38 | sing | 1.51Å | 1.54Å | |
| C28 | C29 | doub | 1.31Å | 1.32Å | |
| C4 | C6 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | C31 | sing | 1.51Å | 1.53Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C38 | O39 | doub | 1.21Å | 1.21Å | |
| C38 | C34 | sing | 1.51Å | 1.52Å | |
| C6 | C9 | sing | 1.53Å | 1.55Å | |
| C34 | C31 | sing | 1.53Å | 1.54Å | |
| C34 | O36 | sing | 1.43Å | 1.44Å | |
| C31 | O33 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C21 | sing | 1.53Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| O36 | C37 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C20 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | O15 | sing | 1.43Å | 1.43Å | |
| C17 | O19 | sing | 1.43Å | 1.43Å | |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.10Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.08Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C40 | H30 | sing | 1.09Å | 1.10Å | |
| C42 | H31 | sing | 1.09Å | 1.10Å | |
| C42 | H32 | sing | 1.09Å | 1.10Å | |
| C42 | H33 | sing | 1.09Å | 1.10Å | |
| C43 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.09Å | 1.10Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.09Å | 1.10Å | |
| C47 | H40 | sing | 1.08Å | 1.08Å | |
| C48 | H41 | sing | 1.08Å | 1.08Å | |
| C49 | H42 | sing | 1.08Å | 1.08Å | |
| C50 | H43 | sing | 1.09Å | 1.08Å | |
| C51 | H44 | sing | 1.07Å | 1.08Å | |
| C53 | H45 | sing | 1.09Å | 1.10Å | |
| C53 | H46 | sing | 1.09Å | 1.10Å | |
| C53 | H47 | sing | 1.09Å | 1.10Å | |
| C54 | H48 | sing | 1.09Å | 1.10Å | |
| C56 | H49 | sing | 1.09Å | 1.10Å | |
| C56 | H50 | sing | 1.09Å | 1.10Å | |
| C57 | H51 | sing | 1.10Å | 1.10Å | |
| C6 | H52 | sing | 1.09Å | 1.10Å | |
| C67 | H53 | sing | 1.09Å | 1.10Å | |
| C67 | H54 | sing | 1.09Å | 1.10Å | |
| C68 | H55 | sing | 1.09Å | 1.10Å | |
| C68 | H56 | sing | 1.09Å | 1.10Å | |
| C69 | H57 | sing | 1.09Å | 1.10Å | |
| C69 | H58 | sing | 1.09Å | 1.10Å | |
| C70 | H59 | sing | 1.09Å | 1.10Å | |
| C70 | H60 | sing | 1.09Å | 1.10Å | |
| C71 | H61 | sing | 1.10Å | 1.10Å | |
| C73 | H62 | sing | 1.09Å | 1.10Å | |
| C75 | H63 | sing | 1.09Å | 1.10Å | |
| C75 | H64 | sing | 1.09Å | 1.10Å | |
| C75 | H65 | sing | 1.09Å | 1.10Å | |
| C76 | H66 | sing | 1.09Å | 1.10Å | |
| C76 | H67 | sing | 1.09Å | 1.10Å | |
| C77 | H68 | sing | 1.09Å | 1.10Å | |
| C77 | H69 | sing | 1.09Å | 1.10Å | |
| C79 | H70 | sing | 1.09Å | 1.10Å | |
| C79 | H71 | sing | 1.09Å | 1.10Å | |
| C79 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H73 | sing | 1.09Å | 1.10Å | |
| C8 | H74 | sing | 1.09Å | 1.10Å | |
| C8 | H75 | sing | 1.09Å | 1.10Å | |
| C81 | H76 | sing | 1.09Å | 1.10Å | |
| C81 | H77 | sing | 1.09Å | 1.10Å | |
| C81 | H78 | sing | 1.09Å | 1.10Å | |
| C9 | H79 | sing | 1.09Å | 1.10Å | |
| C9 | H80 | sing | 1.09Å | 1.10Å | |
| O19 | H81 | sing | 0.97Å | 0.95Å | |
| O33 | H82 | sing | 0.97Å | 0.95Å | |
| O61 | H83 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C79 | O78 | C54 | 115.5° | 114.0° |
| O78 | C79 | H70 | 109.5° | 109.5° |
| O78 | C79 | H71 | 109.5° | 109.5° |
| O78 | C79 | H72 | 109.5° | 109.4° |
| O78 | C54 | C52 | 109.0° | 109.8° |
| O78 | C54 | C56 | 108.2° | 109.6° |
| O78 | C54 | H48 | 109.8° | 109.2° |
| C53 | C52 | C54 | 119.4° | 118.8° |
| C53 | C52 | C51 | 120.7° | 119.5° |
| C52 | C53 | H45 | 109.5° | 109.5° |
| C52 | C53 | H46 | 109.5° | 109.5° |
| C52 | C53 | H47 | 109.5° | 109.5° |
| C54 | C52 | C51 | 119.9° | 121.7° |
| C52 | C54 | C56 | 112.4° | 109.5° |
| C52 | C54 | H48 | 108.8° | 109.1° |
| C52 | C51 | C50 | 125.9° | 119.0° |
| C52 | C51 | H44 | 117.0° | 119.9° |
| O61 | C60 | O59 | 107.7° | 108.3° |
| O61 | C60 | C62 | 111.3° | 110.2° |
| O61 | C60 | C73 | 109.3° | 108.0° |
| C60 | O61 | H83 | 109.5° | 114.0° |
| C54 | C56 | C57 | 115.1° | 111.8° |
| C56 | C54 | H48 | 108.6° | 109.6° |
| C54 | C56 | H49 | 108.1° | 108.9° |
| C54 | C56 | H50 | 108.0° | 110.2° |
| C67 | C68 | C69 | 115.5° | 111.9° |
| C68 | C67 | N66 | 112.6° | 107.7° |
| C68 | C67 | H53 | 108.7° | 110.0° |
| C68 | C67 | H54 | 108.7° | 109.7° |
| C67 | C68 | H55 | 107.9° | 108.9° |
| C67 | C68 | H56 | 107.9° | 109.0° |
| C68 | C69 | C70 | 113.0° | 111.9° |
| C69 | C68 | H55 | 107.9° | 108.8° |
| C69 | C68 | H56 | 107.9° | 108.9° |
| C68 | C69 | H57 | 108.6° | 109.0° |
| C68 | C69 | H58 | 108.6° | 108.9° |
| O63 | C62 | C60 | 119.2° | 115.6° |
| O63 | C62 | C64 | 115.7° | 114.6° |
| C56 | C57 | O59 | 106.0° | 112.1° |
| C56 | C57 | C77 | 111.3° | 111.1° |
| C57 | C56 | H49 | 108.1° | 108.6° |
| C57 | C56 | H50 | 108.1° | 109.1° |
| C56 | C57 | H51 | 109.0° | 108.4° |
| O59 | C57 | C77 | 111.2° | 108.9° |
| C57 | O59 | C60 | 120.5° | 112.5° |
| O59 | C57 | H51 | 110.3° | 107.7° |
| C57 | C77 | C76 | 110.9° | 109.7° |
| C77 | C57 | H51 | 108.9° | 108.6° |
| C57 | C77 | H68 | 109.1° | 109.1° |
| C57 | C77 | H69 | 109.1° | 109.9° |
| O59 | C60 | C62 | 108.3° | 112.3° |
| O59 | C60 | C73 | 108.1° | 108.8° |
| C67 | N66 | C64 | 120.5° | 118.3° |
| C67 | N66 | C71 | 116.0° | 117.9° |
| N66 | C67 | H53 | 108.7° | 109.5° |
| N66 | C67 | H54 | 108.7° | 110.0° |
| C51 | C50 | C49 | 121.5° | 121.6° |
| C51 | C50 | H43 | 119.2° | 119.3° |
| C50 | C51 | H44 | 117.1° | 120.9° |
| C50 | C49 | C48 | 119.0° | 119.3° |
| C50 | C49 | H42 | 120.5° | 120.3° |
| C49 | C50 | H43 | 119.3° | 119.2° |
| C81 | O80 | C23 | 115.6° | 114.0° |
| O80 | C81 | H76 | 109.5° | 109.5° |
| O80 | C81 | H77 | 109.5° | 109.5° |
| O80 | C81 | H78 | 109.5° | 109.5° |
| C62 | C60 | C73 | 112.0° | 109.1° |
| C60 | C62 | C64 | 125.1° | 129.8° |
| C60 | C73 | C76 | 110.4° | 110.4° |
| C60 | C73 | C75 | 113.2° | 110.2° |
| C60 | C73 | H62 | 108.3° | 109.1° |
| C62 | C64 | N66 | 125.4° | 122.2° |
| C62 | C64 | O65 | 113.4° | 118.8° |
| C69 | C70 | C71 | 112.8° | 110.1° |
| C70 | C69 | H57 | 108.6° | 109.1° |
| C70 | C69 | H58 | 108.6° | 108.9° |
| C69 | C70 | H59 | 108.7° | 109.6° |
| C69 | C70 | H60 | 108.7° | 109.2° |
| O80 | C23 | C25 | 109.9° | 109.3° |
| O80 | C23 | C22 | 105.4° | 109.4° |
| O80 | C23 | H15 | 109.9° | 108.4° |
| C49 | C48 | C47 | 120.7° | 120.6° |
| C49 | C48 | H41 | 119.6° | 118.7° |
| C48 | C49 | H42 | 120.5° | 120.4° |
| C48 | C47 | C44 | 121.9° | 121.0° |
| C48 | C47 | H40 | 119.0° | 119.7° |
| C47 | C48 | H41 | 119.6° | 120.7° |
| C27 | C25 | C23 | 113.4° | 111.2° |
| C27 | C25 | C28 | 106.5° | 108.5° |
| C27 | C25 | H16 | 107.9° | 108.4° |
| C25 | C27 | H17 | 109.5° | 109.5° |
| C25 | C27 | H18 | 109.4° | 109.5° |
| C25 | C27 | H19 | 109.5° | 109.5° |
| C64 | N66 | C71 | 123.5° | 123.8° |
| N66 | C64 | O65 | 121.2° | 118.9° |
| N66 | C71 | C70 | 107.7° | 109.2° |
| N66 | C71 | C2 | 116.1° | 112.8° |
| N66 | C71 | H61 | 107.5° | 109.5° |
| C77 | C76 | C73 | 111.7° | 110.5° |
| C77 | C76 | H66 | 108.9° | 109.4° |
| C77 | C76 | H67 | 108.9° | 109.9° |
| C76 | C77 | H68 | 109.1° | 109.2° |
| C76 | C77 | H69 | 109.1° | 110.2° |
| C70 | C71 | C2 | 111.0° | 108.1° |
| C71 | C70 | H59 | 108.6° | 109.4° |
| C71 | C70 | H60 | 108.6° | 109.2° |
| C70 | C71 | H61 | 107.0° | 108.0° |
| C76 | C73 | C75 | 108.1° | 110.6° |
| C76 | C73 | H62 | 108.4° | 108.5° |
| C73 | C76 | H66 | 108.9° | 109.2° |
| C73 | C76 | H67 | 108.9° | 109.3° |
| C75 | C73 | H62 | 108.4° | 107.9° |
| C73 | C75 | H63 | 109.5° | 109.5° |
| C73 | C75 | H64 | 109.5° | 109.4° |
| C73 | C75 | H65 | 109.5° | 109.5° |
| C47 | C44 | C46 | 108.1° | 109.3° |
| C47 | C44 | C43 | 112.6° | 109.8° |
| C47 | C44 | H36 | 108.8° | 109.1° |
| C44 | C47 | H40 | 119.1° | 119.2° |
| C46 | C44 | C43 | 110.4° | 109.4° |
| C46 | C44 | H36 | 108.5° | 109.3° |
| C44 | C46 | H37 | 109.5° | 109.4° |
| C44 | C46 | H38 | 109.5° | 109.5° |
| C44 | C46 | H39 | 109.5° | 109.5° |
| C44 | C43 | C40 | 115.6° | 110.1° |
| C44 | C43 | H34 | 107.9° | 109.5° |
| C44 | C43 | H35 | 107.9° | 109.3° |
| C43 | C44 | H36 | 108.4° | 110.0° |
| C25 | C23 | C22 | 114.5° | 112.2° |
| C23 | C25 | C28 | 112.6° | 109.2° |
| C25 | C23 | H15 | 108.4° | 108.5° |
| C23 | C25 | H16 | 108.0° | 109.5° |
| C23 | C22 | C4 | 116.0° | 109.6° |
| C23 | C22 | H13 | 107.8° | 110.6° |
| C23 | C22 | H14 | 107.8° | 110.7° |
| C22 | C23 | H15 | 108.6° | 109.0° |
| C71 | C2 | O3 | 122.2° | 116.1° |
| C71 | C2 | O1 | 117.3° | 121.7° |
| C2 | C71 | H61 | 107.1° | 109.1° |
| C25 | C28 | C29 | 129.2° | 123.2° |
| C28 | C25 | H16 | 108.3° | 110.1° |
| C25 | C28 | H20 | 115.4° | 118.3° |
| C42 | C40 | C43 | 110.0° | 109.5° |
| C42 | C40 | C38 | 114.5° | 109.0° |
| C42 | C40 | H30 | 106.6° | 109.6° |
| C40 | C42 | H31 | 109.5° | 109.5° |
| C40 | C42 | H32 | 109.5° | 109.4° |
| C40 | C42 | H33 | 109.4° | 109.5° |
| C2 | O3 | C4 | 125.0° | 119.6° |
| O3 | C2 | O1 | 120.5° | 122.1° |
| O3 | C4 | C22 | 107.6° | 107.7° |
| O3 | C4 | C6 | 108.5° | 109.8° |
| O3 | C4 | H29 | 109.7° | 110.4° |
| C22 | C4 | C6 | 113.8° | 108.8° |
| C4 | C22 | H13 | 107.8° | 107.7° |
| C4 | C22 | H14 | 107.8° | 107.8° |
| C22 | C4 | H29 | 108.6° | 109.8° |
| C43 | C40 | C38 | 111.9° | 109.0° |
| C43 | C40 | H30 | 106.7° | 109.9° |
| C40 | C43 | H34 | 107.9° | 109.3° |
| C40 | C43 | H35 | 107.9° | 109.2° |
| C40 | C38 | O39 | 121.6° | 119.8° |
| C40 | C38 | C34 | 120.3° | 119.9° |
| C38 | C40 | H30 | 106.7° | 109.7° |
| C28 | C29 | C30 | 125.0° | 121.8° |
| C28 | C29 | C31 | 120.6° | 119.3° |
| C29 | C28 | H20 | 115.4° | 118.5° |
| C4 | C6 | C8 | 110.9° | 109.5° |
| C4 | C6 | C9 | 116.2° | 109.5° |
| C6 | C4 | H29 | 108.5° | 110.3° |
| C4 | C6 | H52 | 107.7° | 109.5° |
| C30 | C29 | C31 | 114.4° | 118.9° |
| C29 | C30 | H21 | 109.5° | 109.5° |
| C29 | C30 | H22 | 109.4° | 109.5° |
| C29 | C30 | H23 | 109.5° | 109.5° |
| C29 | C31 | C34 | 110.1° | 109.5° |
| C29 | C31 | O33 | 115.2° | 109.0° |
| C29 | C31 | H24 | 106.2° | 109.1° |
| C8 | C6 | C9 | 106.3° | 109.5° |
| C8 | C6 | H52 | 107.8° | 109.4° |
| C6 | C8 | H73 | 109.5° | 109.5° |
| C6 | C8 | H74 | 109.5° | 109.5° |
| C6 | C8 | H75 | 109.5° | 109.5° |
| O39 | C38 | C34 | 118.1° | 120.3° |
| C38 | C34 | C31 | 116.7° | 109.3° |
| C38 | C34 | O36 | 109.4° | 109.3° |
| C38 | C34 | H25 | 107.8° | 109.6° |
| C6 | C9 | C10 | 118.6° | 109.5° |
| C9 | C6 | H52 | 107.7° | 109.5° |
| C6 | C9 | H79 | 107.1° | 109.5° |
| C6 | C9 | H80 | 107.2° | 109.5° |
| C31 | C34 | O36 | 106.2° | 109.6° |
| C34 | C31 | O33 | 111.1° | 109.7° |
| C34 | C31 | H24 | 106.2° | 109.9° |
| C31 | C34 | H25 | 107.7° | 109.6° |
| C34 | O36 | C37 | 116.9° | 114.0° |
| O36 | C34 | H25 | 108.9° | 109.4° |
| O33 | C31 | H24 | 107.5° | 109.6° |
| C31 | O33 | H82 | 109.5° | 114.1° |
| C9 | C10 | C21 | 112.4° | 109.5° |
| C9 | C10 | C12 | 106.7° | 109.5° |
| C9 | C10 | H1 | 109.2° | 109.5° |
| C10 | C9 | H79 | 107.1° | 109.5° |
| C10 | C9 | H80 | 107.1° | 109.5° |
| C21 | C10 | C12 | 110.1° | 109.4° |
| C10 | C21 | C20 | 110.2° | 109.5° |
| C21 | C10 | H1 | 109.2° | 109.5° |
| C10 | C21 | H11 | 109.3° | 109.5° |
| C10 | C21 | H12 | 109.3° | 109.4° |
| C10 | C12 | C13 | 111.8° | 109.5° |
| C12 | C10 | H1 | 109.1° | 109.5° |
| C10 | C12 | H2 | 108.9° | 109.5° |
| C10 | C12 | H3 | 108.9° | 109.5° |
| O36 | C37 | H26 | 109.5° | 109.5° |
| O36 | C37 | H27 | 109.5° | 109.4° |
| O36 | C37 | H28 | 109.5° | 109.5° |
| C21 | C20 | C17 | 110.5° | 109.4° |
| C21 | C20 | H9 | 109.2° | 109.5° |
| C21 | C20 | H10 | 109.2° | 109.4° |
| C20 | C21 | H11 | 109.3° | 109.5° |
| C20 | C21 | H12 | 109.3° | 109.5° |
| C12 | C13 | C17 | 109.9° | 109.5° |
| C12 | C13 | O15 | 109.6° | 109.5° |
| C13 | C12 | H2 | 108.9° | 109.5° |
| C13 | C12 | H3 | 108.9° | 109.5° |
| C12 | C13 | H4 | 109.1° | 109.5° |
| C20 | C17 | C13 | 109.7° | 109.5° |
| C20 | C17 | O19 | 109.4° | 109.4° |
| C20 | C17 | H8 | 109.0° | 109.5° |
| C17 | C20 | H9 | 109.2° | 109.5° |
| C17 | C20 | H10 | 109.2° | 109.5° |
| C17 | C13 | O15 | 108.5° | 109.4° |
| C13 | C17 | O19 | 109.4° | 109.5° |
| C17 | C13 | H4 | 109.1° | 109.4° |
| C13 | C17 | H8 | 109.0° | 109.5° |
| C13 | O15 | C16 | 116.6° | 114.0° |
| O15 | C13 | H4 | 110.6° | 109.5° |
| O19 | C17 | H8 | 110.4° | 109.5° |
| C17 | O19 | H81 | 109.5° | 114.0° |
| O15 | C16 | H5 | 109.5° | 109.4° |
| O15 | C16 | H6 | 109.5° | 109.5° |
| O15 | C16 | H7 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 110.4° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H19 | 109.4° | 109.5° |
| H21 | C30 | H22 | 109.4° | 109.5° |
| H21 | C30 | H23 | 109.5° | 109.4° |
| H22 | C30 | H23 | 109.5° | 109.5° |
| H26 | C37 | H27 | 109.5° | 109.4° |
| H26 | C37 | H28 | 109.5° | 109.5° |
| H27 | C37 | H28 | 109.4° | 109.4° |
| H31 | C42 | H32 | 109.4° | 109.5° |
| H31 | C42 | H33 | 109.5° | 109.5° |
| H32 | C42 | H33 | 109.5° | 109.5° |
| H34 | C43 | H35 | 109.5° | 109.3° |
| H37 | C46 | H38 | 109.4° | 109.5° |
| H37 | C46 | H39 | 109.5° | 109.5° |
| H38 | C46 | H39 | 109.5° | 109.5° |
| H45 | C53 | H46 | 109.5° | 109.5° |
| H45 | C53 | H47 | 109.5° | 109.5° |
| H46 | C53 | H47 | 109.5° | 109.4° |
| H49 | C56 | H50 | 109.5° | 108.1° |
| H53 | C67 | H54 | 109.4° | 109.8° |
| H55 | C68 | H56 | 109.5° | 109.2° |
| H57 | C69 | H58 | 109.5° | 108.9° |
| H59 | C70 | H60 | 109.5° | 109.3° |
| H63 | C75 | H64 | 109.5° | 109.5° |
| H63 | C75 | H65 | 109.5° | 109.5° |
| H64 | C75 | H65 | 109.5° | 109.5° |
| H66 | C76 | H67 | 109.5° | 108.4° |
| H68 | C77 | H69 | 109.5° | 108.7° |
| H70 | C79 | H71 | 109.5° | 109.5° |
| H70 | C79 | H72 | 109.5° | 109.4° |
| H71 | C79 | H72 | 109.4° | 109.5° |
| H73 | C8 | H74 | 109.4° | 109.5° |
| H73 | C8 | H75 | 109.5° | 109.4° |
| H74 | C8 | H75 | 109.5° | 109.5° |
| H76 | C81 | H77 | 109.4° | 109.4° |
| H76 | C81 | H78 | 109.5° | 109.4° |
| H77 | C81 | H78 | 109.5° | 109.5° |
| H79 | C9 | H80 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C79 | O78 | C54 | C52 | 121.3° | 90.0° |
| C79 | O78 | C54 | C56 | 116.1° | 149.7° |
| C79 | O78 | C54 | H48 | 2.2° | 29.5° |
| O78 | C79 | H70 | H71 | 120.0° | 120.0° |
| O78 | C79 | H70 | H72 | 120.0° | 119.9° |
| O78 | C79 | H71 | H72 | 120.0° | 120.0° |
| O78 | C54 | C52 | C53 | 53.9° | 173.8° |
| O78 | C54 | C52 | C56 | 120.0° | 120.4° |
| O78 | C54 | C52 | H48 | 119.7° | 119.6° |
| O78 | C54 | C52 | C51 | 126.1° | 5.6° |
| O78 | C54 | C56 | H48 | 119.1° | 119.9° |
| O78 | C54 | C56 | C57 | 64.8° | 105.5° |
| O78 | C54 | C56 | H49 | 56.0° | 14.4° |
| O78 | C54 | C56 | H50 | 174.4° | 133.0° |
| C54 | O78 | C79 | H70 | 180.0° | 60.0° |
| C54 | O78 | C79 | H71 | 60.0° | 60.0° |
| C54 | O78 | C79 | H72 | 60.0° | 180.0° |
| C53 | C52 | C54 | C51 | 179.9° | 179.4° |
| C53 | C52 | C54 | C56 | 66.0° | 65.8° |
| C53 | C52 | C51 | C50 | 0.3° | 1.1° |
| C53 | C52 | C51 | H44 | 179.7° | 174.6° |
| C52 | C53 | H45 | H46 | 120.0° | 120.0° |
| C52 | C53 | H45 | H47 | 120.0° | 120.0° |
| C52 | C53 | H46 | H47 | 120.0° | 120.0° |
| C53 | C52 | C54 | H48 | 173.7° | 54.1° |
| C52 | C54 | C56 | H48 | 120.4° | 119.6° |
| C52 | C54 | C56 | C57 | 174.7° | 134.0° |
| C54 | C52 | C51 | C50 | 179.8° | 179.5° |
| C54 | C52 | C51 | H44 | 0.2° | 4.8° |
| C54 | C52 | C53 | H45 | 180.0° | 90.0° |
| C54 | C52 | C53 | H46 | 60.0° | 149.9° |
| C54 | C52 | C53 | H47 | 60.0° | 30.0° |
| C52 | C54 | C56 | H49 | 64.4° | 106.0° |
| C52 | C54 | C56 | H50 | 53.9° | 12.5° |
| C51 | C52 | C54 | C56 | 113.9° | 114.8° |
| C52 | C51 | C50 | H44 | 180.0° | 175.6° |
| C52 | C51 | C50 | C49 | 177.2° | 129.0° |
| C52 | C51 | C50 | H43 | 2.8° | 52.2° |
| C51 | C52 | C53 | H45 | 0.1° | 90.6° |
| C51 | C52 | C53 | H46 | 120.0° | 29.4° |
| C51 | C52 | C53 | H47 | 120.1° | 149.4° |
| C51 | C52 | C54 | H48 | 6.4° | 125.2° |
| O61 | C60 | C62 | O63 | 9.5° | 126.8° |
| O61 | C60 | O59 | C57 | 62.8° | 65.5° |
| O61 | C60 | O59 | C62 | 120.5° | 121.9° |
| O61 | C60 | O59 | C73 | 118.0° | 117.1° |
| O61 | C60 | C62 | C73 | 122.6° | 118.4° |
| O61 | C60 | C62 | C64 | 172.6° | 54.5° |
| O61 | C60 | C73 | C76 | 62.8° | 131.3° |
| O61 | C60 | C73 | C75 | 58.5° | 8.8° |
| O61 | C60 | C73 | H62 | 178.7° | 109.5° |
| C54 | C56 | C57 | H49 | 120.8° | 120.2° |
| C54 | C56 | C57 | H50 | 120.8° | 122.2° |
| C54 | C56 | C57 | O59 | 167.9° | 35.5° |
| C54 | C56 | C57 | C77 | 71.0° | 86.6° |
| C54 | C56 | H49 | H50 | 117.4° | 119.8° |
| C54 | C56 | C57 | H51 | 49.2° | 154.2° |
| C67 | C68 | C69 | H55 | 120.9° | 120.4° |
| C67 | C68 | C69 | H56 | 120.9° | 120.6° |
| C68 | C67 | N66 | H53 | 120.5° | 119.7° |
| C68 | C67 | N66 | H54 | 120.5° | 119.5° |
| C67 | C68 | C69 | C70 | 42.2° | 13.9° |
| C68 | C67 | N66 | C64 | 131.0° | 131.8° |
| C68 | C67 | N66 | C71 | 48.4° | 46.2° |
| C68 | C67 | H53 | H54 | 118.5° | 120.9° |
| C67 | C68 | H55 | H56 | 117.2° | 119.0° |
| C67 | C68 | C69 | H57 | 162.8° | 134.7° |
| C67 | C68 | C69 | H58 | 78.3° | 106.6° |
| C69 | C68 | C67 | N66 | 39.4° | 59.7° |
| C68 | C69 | C70 | H57 | 120.5° | 120.7° |
| C68 | C69 | C70 | H58 | 120.5° | 120.5° |
| C68 | C69 | C70 | C71 | 52.0° | 45.2° |
| C69 | C68 | C67 | H53 | 81.1° | 59.6° |
| C69 | C68 | C67 | H54 | 159.9° | 179.4° |
| C69 | C68 | H55 | H56 | 117.3° | 118.8° |
| C68 | C69 | H57 | H58 | 118.4° | 118.8° |
| C68 | C69 | C70 | H59 | 68.4° | 165.6° |
| C68 | C69 | C70 | H60 | 172.5° | 74.7° |
| O63 | C62 | C60 | O59 | 108.7° | 112.4° |
| O63 | C62 | C60 | C64 | 177.9° | 178.7° |
| O63 | C62 | C60 | C73 | 132.1° | 8.4° |
| O63 | C62 | C64 | N66 | 91.8° | 45.7° |
| O63 | C62 | C64 | O65 | 88.7° | 137.6° |
| C56 | C57 | O59 | C77 | 121.1° | 123.3° |
| C56 | C57 | O59 | H51 | 117.9° | 119.1° |
| C56 | C57 | C77 | H51 | 120.2° | 119.1° |
| C56 | C57 | O59 | C60 | 173.3° | 164.8° |
| C56 | C57 | C77 | C76 | 164.9° | 143.8° |
| C57 | C56 | C54 | H48 | 54.3° | 14.4° |
| C57 | C56 | H49 | H50 | 117.5° | 118.2° |
| C56 | C57 | C77 | H68 | 44.7° | 24.2° |
| C56 | C57 | C77 | H69 | 74.9° | 94.9° |
| O59 | C57 | C77 | H51 | 121.8° | 117.0° |
| C57 | O59 | C60 | C62 | 176.7° | 172.6° |
| C57 | O59 | C60 | C73 | 55.2° | 51.6° |
| O59 | C57 | C77 | C76 | 47.0° | 19.9° |
| O59 | C57 | C56 | H49 | 47.1° | 155.7° |
| O59 | C57 | C56 | H50 | 71.3° | 86.7° |
| O59 | C57 | C77 | H68 | 73.2° | 99.7° |
| O59 | C57 | C77 | H69 | 167.2° | 141.2° |
| C77 | C57 | O59 | C60 | 52.2° | 71.9° |
| C57 | C77 | C76 | H68 | 120.2° | 119.5° |
| C57 | C77 | C76 | H69 | 120.2° | 121.1° |
| C57 | C77 | C76 | C73 | 51.9° | 41.5° |
| C77 | C57 | C56 | H49 | 168.2° | 33.6° |
| C77 | C57 | C56 | H50 | 49.8° | 151.2° |
| C57 | C77 | C76 | H66 | 172.3° | 161.9° |
| C57 | C77 | C76 | H67 | 68.4° | 79.2° |
| C57 | C77 | H68 | H69 | 119.4° | 119.8° |
| O59 | C60 | C62 | C73 | 119.2° | 120.8° |
| O59 | C60 | C62 | C64 | 69.2° | 66.3° |
| O59 | C60 | C73 | C76 | 54.2° | 14.0° |
| O59 | C60 | C73 | C75 | 175.5° | 108.5° |
| C60 | O59 | C57 | H51 | 68.8° | 45.7° |
| O59 | C60 | C73 | H62 | 64.3° | 133.2° |
| O59 | C60 | O61 | H83 | 114.4° | 63.2° |
| C67 | N66 | C64 | C62 | 0.6° | 20.7° |
| C67 | N66 | C64 | C71 | 179.4° | 177.9° |
| C67 | N66 | C64 | O65 | 179.9° | 155.9° |
| C67 | N66 | C71 | C70 | 56.9° | 12.1° |
| C67 | N66 | C71 | C2 | 68.2° | 132.3° |
| N66 | C67 | H53 | H54 | 118.6° | 120.9° |
| N66 | C67 | C68 | H55 | 81.5° | 60.6° |
| N66 | C67 | C68 | H56 | 160.3° | 179.8° |
| C67 | N66 | C71 | H61 | 171.8° | 106.0° |
| C51 | C50 | C49 | H43 | 180.0° | 178.8° |
| C51 | C50 | C49 | C48 | 179.9° | 178.7° |
| C51 | C50 | C49 | H42 | 0.1° | 2.5° |
| C50 | C49 | C48 | H42 | 180.0° | 178.8° |
| C50 | C49 | C48 | C47 | 118.7° | 167.1° |
| C50 | C49 | C48 | H41 | 61.4° | 12.6° |
| C49 | C50 | C51 | H44 | 2.8° | 46.6° |
| C81 | O80 | C23 | C25 | 122.8° | 99.3° |
| C81 | O80 | C23 | C22 | 113.3° | 137.5° |
| C81 | O80 | C23 | H15 | 3.6° | 18.7° |
| O80 | C81 | H76 | H77 | 120.0° | 120.0° |
| O80 | C81 | H76 | H78 | 120.0° | 120.0° |
| O80 | C81 | H77 | H78 | 120.0° | 120.1° |
| C60 | C62 | C64 | N66 | 86.2° | 135.6° |
| C60 | C62 | C64 | O65 | 93.3° | 41.1° |
| C62 | C60 | C73 | C76 | 173.5° | 108.9° |
| C62 | C60 | C73 | C75 | 65.2° | 128.6° |
| C62 | C60 | C73 | H62 | 55.0° | 10.3° |
| C62 | C60 | O61 | H83 | 4.2° | 60.0° |
| C73 | C60 | C62 | C64 | 50.0° | 172.9° |
| C60 | C73 | C76 | C77 | 56.1° | 60.9° |
| C60 | C73 | C76 | C75 | 124.3° | 122.2° |
| C60 | C73 | C76 | H62 | 118.4° | 119.5° |
| C60 | C73 | C75 | H62 | 120.1° | 119.0° |
| C60 | C73 | C75 | H63 | 180.0° | 60.1° |
| C60 | C73 | C75 | H64 | 60.0° | 179.9° |
| C60 | C73 | C75 | H65 | 60.0° | 60.0° |
| C60 | C73 | C76 | H66 | 176.4° | 178.7° |
| C60 | C73 | C76 | H67 | 64.2° | 60.2° |
| C73 | C60 | O61 | H83 | 128.4° | 179.1° |
| C62 | C64 | N66 | O65 | 179.5° | 176.7° |
| C62 | C64 | N66 | C71 | 179.9° | 157.2° |
| C69 | C70 | C71 | N66 | 57.9° | 59.5° |
| C69 | C70 | C71 | H59 | 120.5° | 120.5° |
| C69 | C70 | C71 | H60 | 120.5° | 120.0° |
| C69 | C70 | C71 | C2 | 70.2° | 177.4° |
| C70 | C69 | C68 | H55 | 78.6° | 106.5° |
| C70 | C69 | C68 | H56 | 163.1° | 134.5° |
| C70 | C69 | H57 | H58 | 118.4° | 118.7° |
| C69 | C70 | H59 | H60 | 118.5° | 119.7° |
| C69 | C70 | C71 | H61 | 173.2° | 59.5° |
| O80 | C23 | C25 | C27 | 45.2° | 110.4° |
| O80 | C23 | C25 | C22 | 118.5° | 121.6° |
| O80 | C23 | C25 | H15 | 120.1° | 118.0° |
| O80 | C23 | C22 | H15 | 117.7° | 118.3° |
| O80 | C23 | C25 | C28 | 166.2° | 9.2° |
| O80 | C23 | C22 | C4 | 102.0° | 64.0° |
| O80 | C23 | C22 | H13 | 137.1° | 177.4° |
| O80 | C23 | C22 | H14 | 19.0° | 54.8° |
| O80 | C23 | C25 | H16 | 74.3° | 129.8° |
| C23 | O80 | C81 | H76 | 180.0° | 174.5° |
| C23 | O80 | C81 | H77 | 60.0° | 54.5° |
| C23 | O80 | C81 | H78 | 60.0° | 65.6° |
| C49 | C48 | C47 | H41 | 180.0° | 179.7° |
| C49 | C48 | C47 | C44 | 179.6° | 179.7° |
| C49 | C48 | C47 | H40 | 0.4° | 0.2° |
| C48 | C49 | C50 | H43 | 0.1° | 0.1° |
| C48 | C47 | C44 | H40 | 180.0° | 180.0° |
| C48 | C47 | C44 | C46 | 71.4° | 107.4° |
| C48 | C47 | C44 | C43 | 166.4° | 132.7° |
| C48 | C47 | C44 | H36 | 46.2° | 12.1° |
| C47 | C48 | C49 | H42 | 61.3° | 11.7° |
| C27 | C25 | C23 | C28 | 121.0° | 119.7° |
| C27 | C25 | C23 | H16 | 119.5° | 119.8° |
| C27 | C25 | C23 | C22 | 163.7° | 11.1° |
| C27 | C25 | C28 | H16 | 115.8° | 118.5° |
| C27 | C25 | C28 | C29 | 129.2° | 155.8° |
| C27 | C25 | C23 | H15 | 74.9° | 131.6° |
| C25 | C27 | H17 | H18 | 120.0° | 120.0° |
| C25 | C27 | H17 | H19 | 120.0° | 120.0° |
| C25 | C27 | H18 | H19 | 120.0° | 120.0° |
| C27 | C25 | C28 | H20 | 50.8° | 24.2° |
| C64 | N66 | C71 | C70 | 122.6° | 170.0° |
| C64 | N66 | C71 | C2 | 112.3° | 49.8° |
| C64 | N66 | C67 | H53 | 108.5° | 108.5° |
| C64 | N66 | C67 | H54 | 10.5° | 12.3° |
| C64 | N66 | C71 | H61 | 7.6° | 71.9° |
| C71 | N66 | C64 | O65 | 0.5° | 26.1° |
| N66 | C71 | C70 | C2 | 128.1° | 123.1° |
| N66 | C71 | C70 | H61 | 115.3° | 119.1° |
| N66 | C71 | C2 | H61 | 120.1° | 122.0° |
| N66 | C71 | C2 | O3 | 1.5° | 161.3° |
| N66 | C71 | C2 | O1 | 179.7° | 20.1° |
| C71 | N66 | C67 | H53 | 72.0° | 73.4° |
| C71 | N66 | C67 | H54 | 168.9° | 165.7° |
| N66 | C71 | C70 | H59 | 62.6° | 180.0° |
| N66 | C71 | C70 | H60 | 178.4° | 60.4° |
| C77 | C76 | C73 | H66 | 120.3° | 120.5° |
| C77 | C76 | C73 | H67 | 120.3° | 121.0° |
| C77 | C76 | C73 | C75 | 179.6° | 61.4° |
| C76 | C77 | C57 | H51 | 74.9° | 97.1° |
| C77 | C76 | C73 | H62 | 62.3° | 179.6° |
| C77 | C76 | H66 | H67 | 119.0° | 119.8° |
| C76 | C77 | H68 | H69 | 119.3° | 120.3° |
| C70 | C71 | C2 | H61 | 116.5° | 117.2° |
| C70 | C71 | C2 | O3 | 124.9° | 77.8° |
| C70 | C71 | C2 | O1 | 56.3° | 100.8° |
| C71 | C70 | C69 | H57 | 172.6° | 75.5° |
| C71 | C70 | C69 | H58 | 68.5° | 165.7° |
| C71 | C70 | H59 | H60 | 118.5° | 119.5° |
| C76 | C73 | C75 | H62 | 117.3° | 118.6° |
| C76 | C73 | C75 | H63 | 57.4° | 177.6° |
| C76 | C73 | C75 | H64 | 62.6° | 57.6° |
| C76 | C73 | C75 | H65 | 177.4° | 62.4° |
| C73 | C76 | H66 | H67 | 119.0° | 119.0° |
| C73 | C76 | C77 | H68 | 68.3° | 161.1° |
| C73 | C76 | C77 | H69 | 172.2° | 79.6° |
| C73 | C75 | H63 | H64 | 120.0° | 120.0° |
| C73 | C75 | H63 | H65 | 120.0° | 120.0° |
| C73 | C75 | H64 | H65 | 120.0° | 120.0° |
| C75 | C73 | C76 | H66 | 59.3° | 59.1° |
| C75 | C73 | C76 | H67 | 60.1° | 177.6° |
| C47 | C44 | C46 | C43 | 123.5° | 120.2° |
| C47 | C44 | C46 | H36 | 117.8° | 119.3° |
| C47 | C44 | C43 | H36 | 120.4° | 120.0° |
| C47 | C44 | C43 | C40 | 56.1° | 87.7° |
| C47 | C44 | C43 | H34 | 177.0° | 32.6° |
| C47 | C44 | C43 | H35 | 64.8° | 152.4° |
| C47 | C44 | C46 | H37 | 180.0° | 60.0° |
| C47 | C44 | C46 | H38 | 60.0° | 180.0° |
| C47 | C44 | C46 | H39 | 60.0° | 60.0° |
| C44 | C47 | C48 | H41 | 0.4° | 0.0° |
| C46 | C44 | C43 | H36 | 118.7° | 120.1° |
| C46 | C44 | C43 | C40 | 177.0° | 152.4° |
| C46 | C44 | C43 | H34 | 62.1° | 87.3° |
| C46 | C44 | C43 | H35 | 56.1° | 32.4° |
| C44 | C46 | H37 | H38 | 120.0° | 120.0° |
| C44 | C46 | H37 | H39 | 120.0° | 120.0° |
| C44 | C46 | H38 | H39 | 120.0° | 120.0° |
| C46 | C44 | C47 | H40 | 108.6° | 72.7° |
| C44 | C43 | C40 | C42 | 84.5° | 80.2° |
| C44 | C43 | C40 | H34 | 120.9° | 120.4° |
| C44 | C43 | C40 | H35 | 120.9° | 120.1° |
| C44 | C43 | C40 | C38 | 147.0° | 160.6° |
| C44 | C43 | C40 | H30 | 30.7° | 40.3° |
| C44 | C43 | H34 | H35 | 117.2° | 119.8° |
| C43 | C44 | C46 | H37 | 56.5° | 60.2° |
| C43 | C44 | C46 | H38 | 176.4° | 59.7° |
| C43 | C44 | C46 | H39 | 63.6° | 179.7° |
| C43 | C44 | C47 | H40 | 13.6° | 47.3° |
| C25 | C23 | C22 | H15 | 121.3° | 120.2° |
| C23 | C25 | C28 | H16 | 119.3° | 120.2° |
| C25 | C23 | C22 | C4 | 137.0° | 174.6° |
| C23 | C25 | C28 | C29 | 106.0° | 82.8° |
| C25 | C23 | C22 | H13 | 16.1° | 56.0° |
| C25 | C23 | C22 | H14 | 102.0° | 66.7° |
| C23 | C25 | C27 | H17 | 180.0° | 59.9° |
| C23 | C25 | C27 | H18 | 60.0° | 180.0° |
| C23 | C25 | C27 | H19 | 60.0° | 60.0° |
| C23 | C25 | C28 | H20 | 74.1° | 97.1° |
| C22 | C23 | C25 | C28 | 75.3° | 130.8° |
| C23 | C22 | C4 | O3 | 80.3° | 152.9° |
| C23 | C22 | C4 | H13 | 120.9° | 120.4° |
| C23 | C22 | C4 | H14 | 121.0° | 120.5° |
| C23 | C22 | C4 | C6 | 159.4° | 88.1° |
| C23 | C22 | H13 | H14 | 117.0° | 122.8° |
| C22 | C23 | C25 | H16 | 44.2° | 108.6° |
| C23 | C22 | C4 | H29 | 38.4° | 32.6° |
| C71 | C2 | O3 | O1 | 178.7° | 178.7° |
| C71 | C2 | O3 | C4 | 166.1° | 168.8° |
| C2 | C71 | C70 | H59 | 169.3° | 56.9° |
| C2 | C71 | C70 | H60 | 50.3° | 62.7° |
| C25 | C28 | C29 | H20 | 180.0° | 179.9° |
| C25 | C28 | C29 | C30 | 2.5° | 0.7° |
| C25 | C28 | C29 | C31 | 177.9° | 178.8° |
| C28 | C25 | C23 | H15 | 46.1° | 108.7° |
| C28 | C25 | C27 | H17 | 55.7° | 180.0° |
| C28 | C25 | C27 | H18 | 64.4° | 59.9° |
| C28 | C25 | C27 | H19 | 175.7° | 60.0° |
| C42 | C40 | C43 | C38 | 128.5° | 119.2° |
| C42 | C40 | C43 | H30 | 115.2° | 120.5° |
| C42 | C40 | C38 | H30 | 117.7° | 120.1° |
| C42 | C40 | C38 | O39 | 15.5° | 80.7° |
| C42 | C40 | C38 | C34 | 164.9° | 99.4° |
| C40 | C42 | H31 | H32 | 120.0° | 119.9° |
| C40 | C42 | H31 | H33 | 120.0° | 120.0° |
| C40 | C42 | H32 | H33 | 120.0° | 120.0° |
| C42 | C40 | C43 | H34 | 36.4° | 159.4° |
| C42 | C40 | C43 | H35 | 154.6° | 39.9° |
| C2 | O3 | C4 | C22 | 157.9° | 169.2° |
| C2 | O3 | C4 | C6 | 78.5° | 72.4° |
| C2 | O3 | C4 | H29 | 39.9° | 49.4° |
| O3 | C2 | C71 | H61 | 118.6° | 39.3° |
| O3 | C4 | C22 | C6 | 120.3° | 119.0° |
| O3 | C4 | C22 | H29 | 118.7° | 120.3° |
| C4 | O3 | C2 | O1 | 12.6° | 9.8° |
| O3 | C4 | C6 | H29 | 119.1° | 121.9° |
| O3 | C4 | C6 | C8 | 69.4° | 63.3° |
| O3 | C4 | C6 | C9 | 169.2° | 176.7° |
| O3 | C4 | C22 | H13 | 158.8° | 86.7° |
| O3 | C4 | C22 | H14 | 40.7° | 32.4° |
| O3 | C4 | C6 | H52 | 48.4° | 56.7° |
| C22 | C4 | C6 | H29 | 121.1° | 120.4° |
| C22 | C4 | C6 | C8 | 50.5° | 54.4° |
| C22 | C4 | C6 | C9 | 71.0° | 65.6° |
| C4 | C22 | H13 | H14 | 117.0° | 117.4° |
| C4 | C22 | C23 | H15 | 15.7° | 54.4° |
| C22 | C4 | C6 | H52 | 168.2° | 174.3° |
| O1 | C2 | C71 | H61 | 60.2° | 142.0° |
| C43 | C40 | C38 | H30 | 116.3° | 120.4° |
| C43 | C40 | C38 | O39 | 110.5° | 38.8° |
| C43 | C40 | C38 | C34 | 69.1° | 141.1° |
| C43 | C40 | C42 | H31 | 180.0° | 179.2° |
| C43 | C40 | C42 | H32 | 60.0° | 60.8° |
| C43 | C40 | C42 | H33 | 60.0° | 59.2° |
| C40 | C43 | H34 | H35 | 117.2° | 119.5° |
| C40 | C43 | C44 | H36 | 64.3° | 32.3° |
| C40 | C38 | O39 | C34 | 179.6° | 179.8° |
| C40 | C38 | C34 | C31 | 94.6° | 136.0° |
| C40 | C38 | C34 | O36 | 145.0° | 104.0° |
| C40 | C38 | C34 | H25 | 26.7° | 15.9° |
| C38 | C40 | C42 | H31 | 53.0° | 60.1° |
| C38 | C40 | C42 | H32 | 173.0° | 180.0° |
| C38 | C40 | C42 | H33 | 67.0° | 60.0° |
| C38 | C40 | C43 | H34 | 92.1° | 40.2° |
| C38 | C40 | C43 | H35 | 26.2° | 79.3° |
| C28 | C29 | C30 | C31 | 179.7° | 179.5° |
| C28 | C29 | C31 | C34 | 97.1° | 73.3° |
| C28 | C29 | C31 | O33 | 29.5° | 166.7° |
| C29 | C28 | C25 | H16 | 13.4° | 37.4° |
| C28 | C29 | C30 | H21 | 180.0° | 5.3° |
| C28 | C29 | C30 | H22 | 60.0° | 125.3° |
| C28 | C29 | C30 | H23 | 60.0° | 114.7° |
| C28 | C29 | C31 | H24 | 148.3° | 47.0° |
| C4 | C6 | C8 | C9 | 127.1° | 120.0° |
| C4 | C6 | C8 | H52 | 117.6° | 120.0° |
| C4 | C6 | C9 | H52 | 120.8° | 120.0° |
| C4 | C6 | C9 | C10 | 57.7° | 63.7° |
| C6 | C4 | C22 | H13 | 38.5° | 32.3° |
| C6 | C4 | C22 | H14 | 79.6° | 151.4° |
| C4 | C6 | C8 | H73 | 180.0° | 56.7° |
| C4 | C6 | C8 | H74 | 60.0° | 63.3° |
| C4 | C6 | C8 | H75 | 60.0° | 176.7° |
| C4 | C6 | C9 | H79 | 63.5° | 176.3° |
| C4 | C6 | C9 | H80 | 179.0° | 56.3° |
| C30 | C29 | C31 | C34 | 83.2° | 106.3° |
| C30 | C29 | C31 | O33 | 150.2° | 13.7° |
| C30 | C29 | C28 | H20 | 177.5° | 179.4° |
| C29 | C30 | H21 | H22 | 120.0° | 120.0° |
| C29 | C30 | H21 | H23 | 120.0° | 120.0° |
| C29 | C30 | H22 | H23 | 120.0° | 120.0° |
| C30 | C29 | C31 | H24 | 31.4° | 133.4° |
| C29 | C31 | C34 | C38 | 79.0° | 161.1° |
| C29 | C31 | C34 | O33 | 128.8° | 119.6° |
| C29 | C31 | C34 | H24 | 114.6° | 119.9° |
| C29 | C31 | C34 | O36 | 158.9° | 79.1° |
| C29 | C31 | O33 | H24 | 118.1° | 119.4° |
| C31 | C29 | C28 | H20 | 2.1° | 1.1° |
| C31 | C29 | C30 | H21 | 0.3° | 174.3° |
| C31 | C29 | C30 | H22 | 120.3° | 54.2° |
| C31 | C29 | C30 | H23 | 119.7° | 65.8° |
| C29 | C31 | C34 | H25 | 42.4° | 41.0° |
| C29 | C31 | O33 | H82 | 180.0° | 60.0° |
| C8 | C6 | C9 | H52 | 115.3° | 120.0° |
| C8 | C6 | C9 | C10 | 178.4° | 176.3° |
| C8 | C6 | C4 | H29 | 171.5° | 174.8° |
| C6 | C8 | H73 | H74 | 120.0° | 120.0° |
| C6 | C8 | H73 | H75 | 120.0° | 120.0° |
| C6 | C8 | H74 | H75 | 120.0° | 120.0° |
| C8 | C6 | C9 | H79 | 60.3° | 56.3° |
| C8 | C6 | C9 | H80 | 57.1° | 63.7° |
| O39 | C38 | C34 | C31 | 85.8° | 44.1° |
| O39 | C38 | C34 | O36 | 34.7° | 75.9° |
| O39 | C38 | C34 | H25 | 152.9° | 164.2° |
| O39 | C38 | C40 | H30 | 133.2° | 159.2° |
| C38 | C34 | C31 | O36 | 122.1° | 119.8° |
| C38 | C34 | C31 | H25 | 121.4° | 120.1° |
| C38 | C34 | O36 | H25 | 117.6° | 120.0° |
| C38 | C34 | C31 | O33 | 49.8° | 41.5° |
| C38 | C34 | O36 | C37 | 86.6° | 90.2° |
| C38 | C34 | C31 | H24 | 166.4° | 79.0° |
| C34 | C38 | C40 | H30 | 47.2° | 20.7° |
| C6 | C9 | C10 | H79 | 121.3° | 120.0° |
| C6 | C9 | C10 | H80 | 121.3° | 120.0° |
| C6 | C9 | C10 | C21 | 59.0° | 66.8° |
| C6 | C9 | C10 | C12 | 179.8° | 173.2° |
| C6 | C9 | C10 | H1 | 62.4° | 53.2° |
| C9 | C6 | C4 | H29 | 50.1° | 54.8° |
| C9 | C6 | C8 | H73 | 52.9° | 63.3° |
| C9 | C6 | C8 | H74 | 67.1° | 176.7° |
| C9 | C6 | C8 | H75 | 172.9° | 56.7° |
| C6 | C9 | H79 | H80 | 115.9° | 120.0° |
| C31 | C34 | O36 | H25 | 115.7° | 120.2° |
| C34 | C31 | O33 | H24 | 115.8° | 120.7° |
| C31 | C34 | O36 | C37 | 146.7° | 150.0° |
| C34 | C31 | O33 | H82 | 53.9° | 179.9° |
| O36 | C34 | C31 | O33 | 72.3° | 161.4° |
| O36 | C34 | C31 | H24 | 44.3° | 40.8° |
| C34 | O36 | C37 | H26 | 180.0° | 180.0° |
| C34 | O36 | C37 | H27 | 60.0° | 60.0° |
| C34 | O36 | C37 | H28 | 60.0° | 59.9° |
| O33 | C31 | C34 | H25 | 171.2° | 78.5° |
| C9 | C10 | C21 | C12 | 118.9° | 120.0° |
| C9 | C10 | C21 | H1 | 121.3° | 120.0° |
| C9 | C10 | C12 | H1 | 117.8° | 120.0° |
| C9 | C10 | C21 | C20 | 175.1° | 180.0° |
| C9 | C10 | C12 | C13 | 178.1° | 180.0° |
| C9 | C10 | C12 | H2 | 61.5° | 60.0° |
| C9 | C10 | C12 | H3 | 57.8° | 60.0° |
| C9 | C10 | C21 | H11 | 55.0° | 60.0° |
| C9 | C10 | C21 | H12 | 64.8° | 60.0° |
| C10 | C9 | C6 | H52 | 63.1° | 56.4° |
| C10 | C9 | H79 | H80 | 115.9° | 120.0° |
| C21 | C10 | C12 | H1 | 119.9° | 120.0° |
| C10 | C21 | C20 | H11 | 120.1° | 120.0° |
| C10 | C21 | C20 | H12 | 120.1° | 119.9° |
| C21 | C10 | C12 | C13 | 55.8° | 60.0° |
| C10 | C21 | C20 | C17 | 59.0° | 60.0° |
| C21 | C10 | C12 | H2 | 176.2° | 180.0° |
| C21 | C10 | C12 | H3 | 64.5° | 60.0° |
| C10 | C21 | C20 | H9 | 179.1° | 60.0° |
| C10 | C21 | C20 | H10 | 61.2° | 180.0° |
| C10 | C21 | H11 | H12 | 119.7° | 120.0° |
| C21 | C10 | C9 | H79 | 179.7° | 53.2° |
| C21 | C10 | C9 | H80 | 62.3° | 173.2° |
| C12 | C10 | C21 | C20 | 56.2° | 60.0° |
| C10 | C12 | C13 | H2 | 120.4° | 120.0° |
| C10 | C12 | C13 | H3 | 120.3° | 120.0° |
| C10 | C12 | C13 | C17 | 56.9° | 60.1° |
| C10 | C12 | C13 | O15 | 176.1° | 180.0° |
| C10 | C12 | H2 | H3 | 118.9° | 120.0° |
| C10 | C12 | C13 | H4 | 62.7° | 60.0° |
| C12 | C10 | C21 | H11 | 63.9° | 60.0° |
| C12 | C10 | C21 | H12 | 176.3° | 180.0° |
| C12 | C10 | C9 | H79 | 58.9° | 66.8° |
| C12 | C10 | C9 | H80 | 58.5° | 53.2° |
| C37 | O36 | C34 | H25 | 31.0° | 29.8° |
| O36 | C37 | H26 | H27 | 120.0° | 120.0° |
| O36 | C37 | H26 | H28 | 120.0° | 120.1° |
| O36 | C37 | H27 | H28 | 120.0° | 120.0° |
| C21 | C20 | C17 | H9 | 120.2° | 120.0° |
| C21 | C20 | C17 | H10 | 120.2° | 120.0° |
| C21 | C20 | C17 | C13 | 60.0° | 60.0° |
| C21 | C20 | C17 | O19 | 179.9° | 180.0° |
| C20 | C21 | C10 | H1 | 63.6° | 60.0° |
| C21 | C20 | C17 | H8 | 59.3° | 60.0° |
| C21 | C20 | H9 | H10 | 119.5° | 120.0° |
| C20 | C21 | H11 | H12 | 119.7° | 120.0° |
| C12 | C13 | C17 | C20 | 58.3° | 60.0° |
| C12 | C13 | C17 | O15 | 119.8° | 120.0° |
| C12 | C13 | C17 | H4 | 119.7° | 120.1° |
| C12 | C13 | O15 | H4 | 120.3° | 120.1° |
| C12 | C13 | C17 | O19 | 178.3° | 180.0° |
| C12 | C13 | O15 | C16 | 87.0° | 150.0° |
| C13 | C12 | C10 | H1 | 64.0° | 60.0° |
| C13 | C12 | H2 | H3 | 119.0° | 120.0° |
| C12 | C13 | C17 | H8 | 60.9° | 60.0° |
| C20 | C17 | C13 | O19 | 120.0° | 120.0° |
| C20 | C17 | C13 | H8 | 119.2° | 120.0° |
| C20 | C17 | C13 | O15 | 178.1° | 180.0° |
| C20 | C17 | O19 | H8 | 119.9° | 120.0° |
| C20 | C17 | C13 | H4 | 61.4° | 60.1° |
| C17 | C20 | H9 | H10 | 119.5° | 120.0° |
| C17 | C20 | C21 | H11 | 61.1° | 60.0° |
| C17 | C20 | C21 | H12 | 179.1° | 179.9° |
| C20 | C17 | O19 | H81 | 180.0° | 60.0° |
| C17 | C13 | O15 | H4 | 119.6° | 119.9° |
| C13 | C17 | O19 | H8 | 119.9° | 120.0° |
| C17 | C13 | O15 | C16 | 153.0° | 90.0° |
| C17 | C13 | C12 | H2 | 177.3° | 180.0° |
| C17 | C13 | C12 | H3 | 63.4° | 60.0° |
| C13 | C17 | C20 | H9 | 179.9° | 60.0° |
| C13 | C17 | C20 | H10 | 60.2° | 179.9° |
| C13 | C17 | O19 | H81 | 59.8° | 180.0° |
| O15 | C13 | C17 | O19 | 61.9° | 60.0° |
| O15 | C13 | C12 | H2 | 63.6° | 60.0° |
| O15 | C13 | C12 | H3 | 55.7° | 60.0° |
| C13 | O15 | C16 | H5 | 180.0° | 60.0° |
| C13 | O15 | C16 | H6 | 60.0° | 60.0° |
| C13 | O15 | C16 | H7 | 60.0° | 180.0° |
| O15 | C13 | C17 | H8 | 58.9° | 60.0° |
| O19 | C17 | C13 | H4 | 58.6° | 59.9° |
| O19 | C17 | C20 | H9 | 59.9° | 60.1° |
| O19 | C17 | C20 | H10 | 59.8° | 60.0° |
| C16 | O15 | C13 | H4 | 33.3° | 29.9° |
| O15 | C16 | H5 | H6 | 120.0° | 120.0° |
| O15 | C16 | H5 | H7 | 120.0° | 120.0° |
| O15 | C16 | H6 | H7 | 120.0° | 120.0° |
| H1 | C10 | C12 | H2 | 56.3° | 60.0° |
| H1 | C10 | C12 | H3 | 175.6° | NaN° |
| H1 | C10 | C21 | H11 | 176.3° | 180.0° |
| H1 | C10 | C21 | H12 | 56.5° | 60.0° |
| H1 | C10 | C9 | H79 | 58.9° | 173.2° |
| H1 | C10 | C9 | H80 | 176.3° | 66.8° |
| H2 | C12 | C13 | H4 | 57.6° | 60.0° |
| H3 | C12 | C13 | H4 | 176.9° | 180.0° |
| H4 | C13 | C17 | H8 | 179.4° | 180.0° |
| H5 | C16 | H6 | H7 | 120.0° | 120.0° |
| H8 | C17 | C20 | H9 | 60.9° | 180.0° |
| H8 | C17 | C20 | H10 | 179.4° | 60.0° |
| H8 | C17 | O19 | H81 | 60.1° | 60.0° |
| H9 | C20 | C21 | H11 | 59.0° | 180.0° |
| H9 | C20 | C21 | H12 | 60.7° | 59.9° |
| H10 | C20 | C21 | H11 | 178.7° | 59.9° |
| H10 | C20 | C21 | H12 | 59.0° | 60.1° |
| H13 | C22 | C23 | H15 | 105.2° | 64.2° |
| H13 | C22 | C4 | H29 | 82.6° | 153.0° |
| H14 | C22 | C23 | H15 | 136.7° | 173.1° |
| H14 | C22 | C4 | H29 | 159.3° | 87.9° |
| H15 | C23 | C25 | H16 | 165.7° | 11.9° |
| H16 | C25 | C27 | H17 | 60.5° | 60.5° |
| H16 | C25 | C27 | H18 | 179.5° | 59.6° |
| H16 | C25 | C27 | H19 | 59.6° | 179.6° |
| H16 | C25 | C28 | H20 | 166.6° | 142.7° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
| H21 | C30 | H22 | H23 | 120.0° | 120.0° |
| H24 | C31 | C34 | H25 | 72.2° | 160.9° |
| H24 | C31 | O33 | H82 | 61.9° | 59.4° |
| H26 | C37 | H27 | H28 | 120.0° | 120.0° |
| H29 | C4 | C6 | H52 | 70.7° | 65.3° |
| H30 | C40 | C42 | H31 | 64.7° | 60.1° |
| H30 | C40 | C42 | H32 | 55.2° | 59.9° |
| H30 | C40 | C42 | H33 | 175.3° | 179.8° |
| H30 | C40 | C43 | H34 | 151.6° | 80.1° |
| H30 | C40 | C43 | H35 | 90.2° | 160.4° |
| H31 | C42 | H32 | H33 | 120.0° | 120.1° |
| H34 | C43 | C44 | H36 | 56.6° | 152.6° |
| H35 | C43 | C44 | H36 | 174.9° | 87.6° |
| H36 | C44 | C46 | H37 | 62.2° | 179.3° |
| H36 | C44 | C46 | H38 | 57.8° | 60.7° |
| H36 | C44 | C46 | H39 | 177.8° | 59.3° |
| H36 | C44 | C47 | H40 | 133.8° | 167.9° |
| H37 | C46 | H38 | H39 | 120.0° | 120.0° |
| H40 | C47 | C48 | H41 | 179.5° | 179.9° |
| H41 | C48 | C49 | H42 | 118.6° | 168.5° |
| H42 | C49 | C50 | H43 | 179.9° | 178.7° |
| H43 | C50 | C51 | H44 | 177.2° | 132.2° |
| H45 | C53 | H46 | H47 | 120.0° | 120.0° |
| H48 | C54 | C56 | H49 | 175.2° | 134.3° |
| H48 | C54 | C56 | H50 | 66.5° | 107.1° |
| H49 | C56 | C57 | H51 | 71.6° | 85.7° |
| H50 | C56 | C57 | H51 | 170.0° | 32.0° |
| H51 | C57 | C77 | H68 | 164.9° | 143.3° |
| H51 | C57 | C77 | H69 | 45.3° | 24.2° |
| H52 | C6 | C8 | H73 | 62.4° | 176.7° |
| H52 | C6 | C8 | H74 | 177.7° | 56.7° |
| H52 | C6 | C8 | H75 | 57.7° | 63.3° |
| H52 | C6 | C9 | H79 | 175.6° | 63.7° |
| H52 | C6 | C9 | H80 | 58.2° | 176.4° |
| H53 | C67 | C68 | H55 | 158.1° | 179.9° |
| H53 | C67 | C68 | H56 | 39.8° | 60.9° |
| H54 | C67 | C68 | H55 | 39.0° | 59.1° |
| H54 | C67 | C68 | H56 | 79.2° | 60.0° |
| H55 | C68 | C69 | H57 | 41.9° | 14.2° |
| H55 | C68 | C69 | H58 | 160.8° | 133.0° |
| H56 | C68 | C69 | H57 | 76.3° | 104.7° |
| H56 | C68 | C69 | H58 | 42.6° | 14.0° |
| H57 | C69 | C70 | H59 | 52.1° | 44.8° |
| H57 | C69 | C70 | H60 | 67.0° | 164.5° |
| H58 | C69 | C70 | H59 | 171.0° | 73.9° |
| H58 | C69 | C70 | H60 | 52.0° | 45.8° |
| H59 | C70 | C71 | H61 | 52.7° | 61.0° |
| H60 | C70 | C71 | H61 | 66.3° | 179.5° |
| H62 | C73 | C75 | H63 | 59.9° | 59.0° |
| H62 | C73 | C75 | H64 | 179.9° | 61.0° |
| H62 | C73 | C75 | H65 | 60.1° | 179.0° |
| H62 | C73 | C76 | H66 | 58.0° | 59.1° |
| H62 | C73 | C76 | H67 | 177.4° | 59.4° |
| H63 | C75 | H64 | H65 | 120.0° | 120.0° |
| H66 | C76 | C77 | H68 | 52.0° | 78.6° |
| H66 | C76 | C77 | H69 | 67.5° | 40.7° |
| H67 | C76 | C77 | H68 | 171.4° | 40.3° |
| H67 | C76 | C77 | H69 | 51.8° | 159.7° |
| H70 | C79 | H71 | H72 | 120.0° | 120.0° |
| H73 | C8 | H74 | H75 | 120.0° | 120.0° |
| H76 | C81 | H77 | H78 | 120.0° | 119.9° |
