A1IYM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR67 | C63 | sing | 1.89Å | 1.91Å | |
| O68 | C60 | doub | 1.22Å | 1.23Å | |
| C60 | N59 | sing | 1.34Å | 1.38Å | |
| C60 | C61 | sing | 1.48Å | 1.47Å | |
| C63 | C61 | doub | 1.39Å | 1.41Å | Aromatic |
| C63 | C64 | sing | 1.38Å | 1.39Å | Aromatic |
| N59 | C52 | doub | 1.33Å | 1.31Å | |
| C61 | C62 | sing | 1.40Å | 1.42Å | Aromatic |
| C64 | C65 | doub | 1.39Å | 1.38Å | Aromatic |
| C50 | C49 | sing | 1.53Å | 1.51Å | |
| C50 | C39 | sing | 1.53Å | 1.48Å | |
| C55 | C54 | sing | 1.54Å | 1.54Å | |
| C55 | C56 | sing | 1.55Å | 1.53Å | |
| C52 | N51 | sing | 1.37Å | 1.38Å | |
| C52 | N53 | sing | 1.36Å | 1.39Å | |
| C54 | N51 | sing | 1.46Å | 1.48Å | |
| C54 | C58 | sing | 1.54Å | 1.53Å | |
| C62 | N53 | sing | 1.39Å | 1.44Å | |
| C62 | C66 | doub | 1.39Å | 1.39Å | Aromatic |
| C65 | C66 | sing | 1.38Å | 1.38Å | Aromatic |
| N51 | C43 | sing | 1.39Å | 1.39Å | |
| C56 | C57 | sing | 1.55Å | 1.48Å | |
| N53 | C44 | sing | 1.39Å | 1.41Å | |
| C49 | C39 | sing | 1.53Å | 1.48Å | |
| C57 | C58 | sing | 1.54Å | 1.51Å | |
| C39 | F48 | sing | 1.40Å | 1.41Å | |
| C39 | C37 | sing | 1.51Å | 1.55Å | |
| C43 | C44 | doub | 1.40Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.39Å | 1.38Å | Aromatic |
| C44 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C33 | sing | 1.53Å | 1.53Å | |
| O38 | C37 | doub | 1.21Å | 1.22Å | |
| C37 | N32 | sing | 1.35Å | 1.34Å | |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| N32 | C31 | sing | 1.46Å | 1.45Å | |
| C33 | C36 | sing | 1.53Å | 1.53Å | |
| C33 | C31 | sing | 1.53Å | 1.56Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C41 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C18 | sing | 1.51Å | 1.52Å | |
| C31 | C29 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C29 | O30 | doub | 1.21Å | 1.22Å | |
| C29 | N28 | sing | 1.35Å | 1.35Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C27 | N28 | sing | 1.47Å | 1.47Å | |
| C27 | C26 | sing | 1.55Å | 1.52Å | |
| N28 | C13 | sing | 1.47Å | 1.47Å | |
| O40 | C26 | sing | 1.43Å | 1.42Å | |
| C20 | N15 | sing | 1.47Å | 1.50Å | |
| C26 | C25 | sing | 1.55Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.50Å | |
| C13 | C25 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| N15 | C69 | sing | 1.47Å | 1.50Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N11 | sing | 1.35Å | 1.33Å | |
| C69 | C71 | sing | 1.53Å | 1.51Å | |
| N11 | C10 | sing | 1.46Å | 1.45Å | |
| C71 | C70 | sing | 1.53Å | 1.53Å | |
| C10 | C6 | sing | 1.51Å | 1.51Å | |
| C70 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| O8 | C5 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| S24 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| S24 | C23 | sing | 1.71Å | 1.72Å | Aromatic |
| C7 | C21 | doub | 1.35Å | 1.38Å | Aromatic |
| C21 | C47 | sing | 1.51Å | 1.49Å | |
| C21 | N22 | sing | 1.31Å | 1.38Å | Aromatic |
| C23 | N22 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | H74 | sing | 1.08Å | 1.08Å | |
| C10 | H77 | sing | 1.09Å | 1.10Å | |
| C10 | H78 | sing | 1.09Å | 1.10Å | |
| C13 | H80 | sing | 1.09Å | 1.10Å | |
| C17 | H84 | sing | 1.09Å | 1.10Å | |
| C17 | H85 | sing | 1.09Å | 1.10Å | |
| C20 | H89 | sing | 1.09Å | 1.10Å | |
| C20 | H90 | sing | 1.09Å | 1.10Å | |
| C26 | H94 | sing | 1.09Å | 1.10Å | |
| C1 | H72 | sing | 1.08Å | 1.08Å | |
| C2 | H73 | sing | 1.08Å | 1.08Å | |
| C9 | H76 | sing | 1.09Å | 1.10Å | |
| C9 | H75 | sing | 1.09Å | 1.10Å | |
| N11 | H79 | sing | 0.97Å | 1.00Å | |
| C16 | H82 | sing | 1.09Å | 1.10Å | |
| C16 | H83 | sing | 1.09Å | 1.10Å | |
| C18 | H86 | sing | 1.09Å | 1.10Å | |
| C19 | H88 | sing | 1.09Å | 1.10Å | |
| C19 | H87 | sing | 1.09Å | 1.10Å | |
| C23 | H91 | sing | 1.08Å | 1.08Å | |
| C25 | H92 | sing | 1.09Å | 1.10Å | |
| C25 | H93 | sing | 1.09Å | 1.10Å | |
| C27 | H95 | sing | 1.09Å | 1.10Å | |
| C27 | H96 | sing | 1.09Å | 1.10Å | |
| C31 | H97 | sing | 1.09Å | 1.10Å | |
| N32 | H98 | sing | 0.97Å | 1.00Å | |
| C34 | H100 | sing | 1.09Å | 1.10Å | |
| C34 | H101 | sing | 1.09Å | 1.10Å | |
| C34 | H99 | sing | 1.09Å | 1.10Å | |
| C35 | H103 | sing | 1.09Å | 1.10Å | |
| C35 | H104 | sing | 1.09Å | 1.10Å | |
| C35 | H102 | sing | 1.09Å | 1.10Å | |
| C36 | H107 | sing | 1.09Å | 1.10Å | |
| C36 | H106 | sing | 1.09Å | 1.10Å | |
| C36 | H105 | sing | 1.09Å | 1.10Å | |
| O40 | H108 | sing | 0.97Å | 0.95Å | |
| C42 | H109 | sing | 1.08Å | 1.08Å | |
| C45 | H110 | sing | 1.08Å | 1.08Å | |
| C46 | H111 | sing | 1.08Å | 1.08Å | |
| C47 | H114 | sing | 1.09Å | 1.10Å | |
| C47 | H113 | sing | 1.09Å | 1.10Å | |
| C47 | H112 | sing | 1.09Å | 1.10Å | |
| C49 | H115 | sing | 1.09Å | 1.10Å | |
| C49 | H116 | sing | 1.09Å | 1.10Å | |
| C50 | H118 | sing | 1.09Å | 1.10Å | |
| C50 | H117 | sing | 1.09Å | 1.10Å | |
| C54 | H119 | sing | 1.09Å | 1.10Å | |
| C55 | H120 | sing | 1.09Å | 1.10Å | |
| C55 | H121 | sing | 1.09Å | 1.10Å | |
| C56 | H122 | sing | 1.09Å | 1.10Å | |
| C56 | H123 | sing | 1.09Å | 1.10Å | |
| C57 | H124 | sing | 1.09Å | 1.10Å | |
| C57 | H125 | sing | 1.09Å | 1.10Å | |
| C58 | H126 | sing | 1.09Å | 1.10Å | |
| C58 | H127 | sing | 1.09Å | 1.10Å | |
| C64 | H128 | sing | 1.08Å | 1.08Å | |
| C65 | H129 | sing | 1.08Å | 1.08Å | |
| C66 | H130 | sing | 1.08Å | 1.08Å | |
| C69 | H132 | sing | 1.09Å | 1.10Å | |
| C69 | H131 | sing | 1.09Å | 1.10Å | |
| C70 | H134 | sing | 1.09Å | 1.10Å | |
| C70 | H133 | sing | 1.09Å | 1.10Å | |
| C71 | H136 | sing | 1.09Å | 1.10Å | |
| C71 | H135 | sing | 1.09Å | 1.10Å | |
| N15 | H81 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR67 | C63 | C61 | 122.4° | 120.3° |
| BR67 | C63 | C64 | 116.2° | 120.3° |
| O68 | C60 | N59 | 119.9° | 120.8° |
| O68 | C60 | C61 | 121.9° | 120.7° |
| N59 | C60 | C61 | 117.8° | 118.4° |
| C60 | N59 | C52 | 120.6° | 122.3° |
| C60 | C61 | C63 | 122.3° | 122.0° |
| C60 | C61 | C62 | 119.9° | 117.9° |
| C61 | C63 | C64 | 121.2° | 119.4° |
| C63 | C61 | C62 | 117.8° | 120.1° |
| C63 | C64 | C65 | 119.7° | 120.5° |
| C63 | C64 | H128 | 120.2° | 119.8° |
| N59 | C52 | N51 | 125.8° | 129.3° |
| N59 | C52 | N53 | 125.7° | 122.1° |
| C61 | C62 | N53 | 117.8° | 118.7° |
| C61 | C62 | C66 | 120.1° | 119.7° |
| C64 | C65 | C66 | 120.7° | 120.6° |
| C65 | C64 | H128 | 120.1° | 119.8° |
| C64 | C65 | H129 | 119.6° | 119.7° |
| C49 | C50 | C39 | 59.3° | 60.0° |
| C50 | C49 | C39 | 59.4° | 60.0° |
| C50 | C49 | H115 | 120.1° | 117.5° |
| C50 | C49 | H116 | 120.1° | 117.5° |
| C49 | C50 | H118 | 120.1° | 117.5° |
| C49 | C50 | H117 | 120.1° | 117.5° |
| C50 | C39 | C49 | 61.3° | 60.0° |
| C50 | C39 | F48 | 114.6° | 117.5° |
| C50 | C39 | C37 | 122.3° | 117.5° |
| C39 | C50 | H118 | 120.1° | 117.5° |
| C39 | C50 | H117 | 120.1° | 117.5° |
| C54 | C55 | C56 | 105.7° | 104.2° |
| C55 | C54 | N51 | 114.5° | 110.1° |
| C55 | C54 | C58 | 105.4° | 106.6° |
| C55 | C54 | H119 | 107.2° | 110.1° |
| C54 | C55 | H120 | 110.4° | 110.5° |
| C54 | C55 | H121 | 110.4° | 110.5° |
| C55 | C56 | C57 | 106.1° | 102.7° |
| C56 | C55 | H120 | 110.4° | 110.5° |
| C56 | C55 | H121 | 110.4° | 110.5° |
| C55 | C56 | H122 | 110.3° | 110.7° |
| C55 | C56 | H123 | 110.3° | 110.8° |
| N51 | C52 | N53 | 108.4° | 108.6° |
| C52 | N51 | C54 | 125.1° | 125.8° |
| C52 | N51 | C43 | 108.4° | 108.5° |
| C52 | N53 | C62 | 117.6° | 120.6° |
| C52 | N53 | C44 | 107.8° | 108.5° |
| N51 | C54 | C58 | 114.1° | 110.0° |
| C54 | N51 | C43 | 126.4° | 125.8° |
| N51 | C54 | H119 | 107.9° | 110.1° |
| C54 | C58 | C57 | 104.3° | 106.6° |
| C58 | C54 | H119 | 107.3° | 110.0° |
| C54 | C58 | H126 | 110.8° | 110.0° |
| C54 | C58 | H127 | 110.8° | 110.0° |
| N53 | C62 | C66 | 122.1° | 121.6° |
| C62 | N53 | C44 | 134.5° | 130.9° |
| C62 | C66 | C65 | 120.4° | 119.7° |
| C62 | C66 | H130 | 119.8° | 120.1° |
| C66 | C65 | H129 | 119.7° | 119.7° |
| C65 | C66 | H130 | 119.8° | 120.1° |
| N51 | C43 | C44 | 108.3° | 107.1° |
| N51 | C43 | C42 | 130.0° | 133.1° |
| C56 | C57 | C58 | 104.7° | 104.2° |
| C57 | C56 | H122 | 110.3° | 110.8° |
| C57 | C56 | H123 | 110.3° | 110.7° |
| C56 | C57 | H124 | 110.7° | 110.5° |
| C56 | C57 | H125 | 110.7° | 110.5° |
| N53 | C44 | C43 | 107.1° | 107.2° |
| N53 | C44 | C45 | 132.9° | 132.9° |
| C49 | C39 | F48 | 114.5° | 117.5° |
| C49 | C39 | C37 | 120.6° | 117.5° |
| C39 | C49 | H115 | 120.1° | 117.5° |
| C39 | C49 | H116 | 120.1° | 117.5° |
| C58 | C57 | H124 | 110.7° | 110.5° |
| C58 | C57 | H125 | 110.7° | 110.5° |
| C57 | C58 | H126 | 110.7° | 110.0° |
| C57 | C58 | H127 | 110.7° | 110.0° |
| F48 | C39 | C37 | 113.8° | 115.5° |
| C39 | C37 | O38 | 118.6° | 120.0° |
| C39 | C37 | N32 | 117.7° | 120.0° |
| C44 | C43 | C42 | 121.4° | 119.8° |
| C43 | C44 | C45 | 119.8° | 119.9° |
| C43 | C42 | C41 | 119.3° | 119.8° |
| C43 | C42 | H109 | 120.3° | 120.1° |
| C44 | C45 | C46 | 118.7° | 119.8° |
| C44 | C45 | H110 | 120.7° | 120.0° |
| C35 | C33 | C36 | 108.8° | 109.5° |
| C35 | C33 | C31 | 108.7° | 109.4° |
| C35 | C33 | C34 | 108.9° | 109.5° |
| C33 | C35 | H103 | 109.5° | 109.4° |
| C33 | C35 | H104 | 109.4° | 109.5° |
| C33 | C35 | H102 | 109.5° | 109.5° |
| O38 | C37 | N32 | 123.6° | 120.0° |
| C37 | N32 | C31 | 125.8° | 120.0° |
| C37 | N32 | H98 | 117.1° | 120.0° |
| C42 | C41 | C46 | 119.1° | 120.4° |
| C42 | C41 | C18 | 118.4° | 119.8° |
| C41 | C42 | H109 | 120.4° | 120.1° |
| C45 | C46 | C41 | 121.7° | 120.2° |
| C46 | C45 | H110 | 120.6° | 120.1° |
| C45 | C46 | H111 | 119.1° | 119.8° |
| N32 | C31 | C33 | 112.2° | 109.5° |
| N32 | C31 | C29 | 107.5° | 109.5° |
| N32 | C31 | H97 | 108.4° | 109.5° |
| C31 | N32 | H98 | 117.1° | 120.0° |
| C36 | C33 | C31 | 111.3° | 109.5° |
| C36 | C33 | C34 | 108.6° | 109.5° |
| C33 | C36 | H107 | 109.5° | 109.5° |
| C33 | C36 | H106 | 109.5° | 109.4° |
| C33 | C36 | H105 | 109.5° | 109.4° |
| C31 | C33 | C34 | 110.5° | 109.5° |
| C33 | C31 | C29 | 114.2° | 109.5° |
| C33 | C31 | H97 | 107.1° | 109.5° |
| C33 | C34 | H100 | 109.5° | 109.5° |
| C33 | C34 | H101 | 109.4° | 109.5° |
| C33 | C34 | H99 | 109.5° | 109.5° |
| C46 | C41 | C18 | 122.4° | 119.8° |
| C41 | C46 | H111 | 119.2° | 119.9° |
| C41 | C18 | C17 | 113.6° | 109.5° |
| C41 | C18 | C19 | 116.0° | 109.6° |
| C41 | C18 | H86 | 105.5° | 109.6° |
| C31 | C29 | O30 | 119.3° | 120.0° |
| C31 | C29 | N28 | 119.1° | 120.0° |
| C29 | C31 | H97 | 107.4° | 109.5° |
| C17 | C18 | C19 | 109.7° | 109.1° |
| C18 | C17 | C16 | 111.5° | 109.3° |
| C18 | C17 | H84 | 108.9° | 109.5° |
| C18 | C17 | H85 | 108.9° | 109.5° |
| C17 | C18 | H86 | 105.4° | 109.5° |
| C18 | C19 | C20 | 109.5° | 109.3° |
| C19 | C18 | H86 | 105.5° | 109.6° |
| C18 | C19 | H88 | 109.5° | 109.5° |
| C18 | C19 | H87 | 109.4° | 109.5° |
| O30 | C29 | N28 | 121.5° | 120.0° |
| C29 | N28 | C27 | 128.4° | 125.6° |
| C29 | N28 | C13 | 119.8° | 125.7° |
| C17 | C16 | N15 | 110.9° | 109.6° |
| C16 | C17 | H84 | 109.0° | 109.5° |
| C16 | C17 | H85 | 109.0° | 109.5° |
| C17 | C16 | H82 | 109.1° | 109.4° |
| C17 | C16 | H83 | 109.1° | 109.5° |
| C19 | C20 | N15 | 110.0° | 109.6° |
| C19 | C20 | H89 | 109.3° | 109.5° |
| C19 | C20 | H90 | 109.3° | 109.4° |
| C20 | C19 | H88 | 109.5° | 109.5° |
| C20 | C19 | H87 | 109.5° | 109.5° |
| N28 | C27 | C26 | 102.6° | 104.8° |
| C27 | N28 | C13 | 111.6° | 108.7° |
| N28 | C27 | H95 | 111.1° | 110.4° |
| N28 | C27 | H96 | 111.1° | 110.3° |
| C27 | C26 | O40 | 110.3° | 111.0° |
| C27 | C26 | C25 | 102.8° | 101.6° |
| C27 | C26 | H94 | 111.2° | 111.0° |
| C26 | C27 | H95 | 111.2° | 110.4° |
| C26 | C27 | H96 | 111.2° | 110.4° |
| N28 | C13 | C25 | 103.4° | 107.3° |
| N28 | C13 | C12 | 116.0° | 109.9° |
| N28 | C13 | H80 | 109.7° | 110.0° |
| O40 | C26 | C25 | 108.1° | 111.0° |
| O40 | C26 | H94 | 112.7° | 110.9° |
| C26 | O40 | H108 | 109.5° | 114.0° |
| C20 | N15 | C16 | 111.7° | 109.9° |
| C20 | N15 | C69 | 112.1° | 109.4° |
| N15 | C20 | H89 | 109.3° | 109.4° |
| N15 | C20 | H90 | 109.3° | 109.4° |
| C20 | N15 | H81 | 106.6° | 109.4° |
| C26 | C25 | C13 | 103.0° | 102.9° |
| C25 | C26 | H94 | 111.3° | 111.0° |
| C26 | C25 | H92 | 111.1° | 110.7° |
| C26 | C25 | H93 | 111.0° | 110.7° |
| C16 | N15 | C69 | 112.8° | 109.4° |
| N15 | C16 | H82 | 109.1° | 109.4° |
| N15 | C16 | H83 | 109.1° | 109.5° |
| C16 | N15 | H81 | 106.6° | 109.3° |
| C25 | C13 | C12 | 109.6° | 109.9° |
| C25 | C13 | H80 | 108.9° | 109.9° |
| C13 | C25 | H92 | 111.1° | 110.8° |
| C13 | C25 | H93 | 111.1° | 110.7° |
| C13 | C12 | O14 | 121.2° | 120.0° |
| C13 | C12 | N11 | 114.6° | 120.0° |
| C12 | C13 | H80 | 109.0° | 109.9° |
| N15 | C69 | C71 | 112.1° | 109.5° |
| N15 | C69 | H132 | 108.8° | 109.5° |
| N15 | C69 | H131 | 108.8° | 109.4° |
| C69 | N15 | H81 | 106.6° | 109.4° |
| O14 | C12 | N11 | 124.1° | 120.0° |
| C12 | N11 | C10 | 123.2° | 119.9° |
| C12 | N11 | H79 | 118.4° | 120.0° |
| C69 | C71 | C70 | 114.9° | 109.4° |
| C71 | C69 | H132 | 108.8° | 109.5° |
| C71 | C69 | H131 | 108.8° | 109.4° |
| C69 | C71 | H136 | 108.1° | 109.5° |
| C69 | C71 | H135 | 108.1° | 109.4° |
| N11 | C10 | C6 | 114.6° | 109.4° |
| N11 | C10 | H77 | 108.2° | 109.5° |
| N11 | C10 | H78 | 108.2° | 109.5° |
| C10 | N11 | H79 | 118.4° | 120.1° |
| C71 | C70 | C9 | 115.0° | 109.5° |
| C71 | C70 | H134 | 108.1° | 109.5° |
| C71 | C70 | H133 | 108.1° | 109.5° |
| C70 | C71 | H136 | 108.1° | 109.5° |
| C70 | C71 | H135 | 108.1° | 109.5° |
| C10 | C6 | C1 | 121.7° | 119.9° |
| C10 | C6 | C5 | 120.1° | 119.9° |
| C6 | C10 | H77 | 108.2° | 109.4° |
| C6 | C10 | H78 | 108.2° | 109.5° |
| C70 | C9 | O8 | 107.9° | 109.5° |
| C70 | C9 | H76 | 109.9° | 109.5° |
| C70 | C9 | H75 | 109.9° | 109.5° |
| C9 | C70 | H134 | 108.1° | 109.5° |
| C9 | C70 | H133 | 108.1° | 109.4° |
| C1 | C6 | C5 | 118.1° | 120.3° |
| C6 | C1 | C2 | 121.2° | 120.2° |
| C6 | C1 | H72 | 119.4° | 119.9° |
| C6 | C5 | O8 | 113.8° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C9 | O8 | C5 | 121.6° | 117.1° |
| O8 | C9 | H76 | 109.9° | 109.5° |
| O8 | C9 | H75 | 109.9° | 109.4° |
| O8 | C5 | C4 | 124.8° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | H72 | 119.4° | 119.9° |
| C1 | C2 | H73 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C5 | C4 | H74 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.2° | 119.8° |
| C2 | C3 | C7 | 120.7° | 120.1° |
| C3 | C2 | H73 | 119.7° | 120.1° |
| C4 | C3 | C7 | 120.1° | 120.1° |
| C3 | C4 | H74 | 119.9° | 120.1° |
| C3 | C7 | S24 | 119.0° | 126.1° |
| C3 | C7 | C21 | 131.2° | 126.1° |
| C7 | S24 | C23 | 89.1° | 90.3° |
| S24 | C7 | C21 | 109.7° | 107.8° |
| S24 | C23 | N22 | 116.0° | 110.4° |
| S24 | C23 | H91 | 122.0° | 124.8° |
| C7 | C21 | C47 | 126.9° | 122.9° |
| C7 | C21 | N22 | 114.9° | 114.2° |
| C47 | C21 | N22 | 118.1° | 122.9° |
| C21 | C47 | H114 | 109.5° | 109.5° |
| C21 | C47 | H113 | 109.5° | 109.4° |
| C21 | C47 | H112 | 109.5° | 109.5° |
| C21 | N22 | C23 | 110.3° | 117.3° |
| N22 | C23 | H91 | 122.0° | 124.8° |
| H77 | C10 | H78 | 109.5° | 109.5° |
| H84 | C17 | H85 | 109.5° | 109.5° |
| H89 | C20 | H90 | 109.5° | 109.4° |
| H76 | C9 | H75 | 109.5° | 109.5° |
| H82 | C16 | H83 | 109.5° | 109.5° |
| H88 | C19 | H87 | 109.5° | 109.5° |
| H92 | C25 | H93 | 109.5° | 110.8° |
| H95 | C27 | H96 | 109.5° | 110.4° |
| H100 | C34 | H101 | 109.4° | 109.4° |
| H100 | C34 | H99 | 109.5° | 109.5° |
| H101 | C34 | H99 | 109.5° | 109.4° |
| H103 | C35 | H104 | 109.5° | 109.4° |
| H103 | C35 | H102 | 109.4° | 109.5° |
| H104 | C35 | H102 | 109.5° | 109.5° |
| H107 | C36 | H106 | 109.5° | 109.5° |
| H107 | C36 | H105 | 109.5° | 109.5° |
| H106 | C36 | H105 | 109.5° | 109.4° |
| H114 | C47 | H113 | 109.5° | 109.5° |
| H114 | C47 | H112 | 109.4° | 109.5° |
| H113 | C47 | H112 | 109.5° | 109.5° |
| H115 | C49 | H116 | 109.5° | 115.5° |
| H118 | C50 | H117 | 109.5° | 115.5° |
| H120 | C55 | H121 | 109.5° | 110.5° |
| H122 | C56 | H123 | 109.5° | 110.9° |
| H124 | C57 | H125 | 109.4° | 110.5° |
| H126 | C58 | H127 | 109.5° | 110.1° |
| H132 | C69 | H131 | 109.5° | 109.5° |
| H134 | C70 | H133 | 109.5° | 109.4° |
| H136 | C71 | H135 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR67 | C63 | C61 | C60 | 8.5° | 0.0° |
| BR67 | C63 | C61 | C64 | 174.2° | 179.9° |
| BR67 | C63 | C61 | C62 | 170.3° | 180.0° |
| BR67 | C63 | C64 | C65 | 172.2° | 180.0° |
| BR67 | C63 | C64 | H128 | 7.8° | 0.1° |
| O68 | C60 | N59 | C61 | 172.8° | 180.0° |
| O68 | C60 | C61 | C63 | 14.7° | 0.0° |
| O68 | C60 | N59 | C52 | 169.8° | 180.0° |
| O68 | C60 | C61 | C62 | 166.5° | 180.0° |
| N59 | C60 | C61 | C63 | 172.7° | 180.0° |
| N59 | C60 | C61 | C62 | 6.1° | 0.0° |
| C60 | N59 | C52 | N51 | 179.3° | 180.0° |
| C60 | N59 | C52 | N53 | 3.8° | 0.0° |
| C60 | C61 | C63 | C62 | 178.8° | 179.9° |
| C60 | C61 | C63 | C64 | 177.3° | 180.0° |
| C61 | C60 | N59 | C52 | 3.0° | 0.0° |
| C60 | C61 | C62 | N53 | 2.7° | 0.1° |
| C60 | C61 | C62 | C66 | 178.9° | 180.0° |
| C61 | C63 | C64 | C65 | 2.3° | 0.0° |
| C63 | C61 | C62 | N53 | 176.1° | 179.9° |
| C63 | C61 | C62 | C66 | 2.3° | 0.0° |
| C61 | C63 | C64 | H128 | 177.7° | 180.0° |
| C64 | C63 | C61 | C62 | 3.9° | 0.1° |
| C63 | C64 | C65 | H128 | 180.0° | 180.0° |
| C63 | C64 | C65 | C66 | 0.9° | 0.1° |
| C63 | C64 | C65 | H129 | 179.1° | 180.0° |
| N59 | C52 | N51 | N53 | 176.2° | 180.0° |
| N59 | C52 | N51 | C54 | 1.4° | 0.1° |
| N59 | C52 | N53 | C62 | 7.2° | 0.1° |
| N59 | C52 | N51 | C43 | 175.1° | 180.0° |
| N59 | C52 | N53 | C44 | 174.8° | 180.0° |
| C61 | C62 | N53 | C52 | 3.5° | 0.2° |
| C61 | C62 | N53 | C66 | 178.4° | 179.9° |
| C61 | C62 | C66 | C65 | 0.8° | 0.1° |
| C61 | C62 | N53 | C44 | 179.2° | 180.0° |
| C61 | C62 | C66 | H130 | 179.2° | 180.0° |
| C64 | C65 | C66 | C62 | 2.5° | 0.2° |
| C64 | C65 | C66 | H129 | 180.0° | 179.9° |
| C64 | C65 | C66 | H130 | 177.5° | 180.0° |
| C49 | C50 | C39 | H118 | 109.3° | 107.5° |
| C49 | C50 | C39 | H117 | 109.3° | 107.5° |
| C50 | C49 | C39 | H115 | 109.3° | 107.5° |
| C50 | C49 | C39 | H116 | 109.3° | 107.5° |
| C49 | C50 | C39 | F48 | 105.6° | 107.5° |
| C49 | C50 | C39 | C37 | 109.9° | 107.5° |
| C50 | C49 | H115 | H116 | 145.1° | 145.7° |
| C49 | C50 | H118 | H117 | 145.1° | 145.8° |
| C50 | C39 | F48 | C37 | 147.6° | 145.7° |
| C50 | C39 | C37 | O38 | 47.0° | 58.8° |
| C50 | C39 | C37 | N32 | 135.3° | 121.2° |
| C39 | C50 | H118 | H117 | 145.1° | 145.6° |
| C54 | C55 | C56 | H120 | 119.4° | 118.7° |
| C54 | C55 | C56 | H121 | 119.4° | 118.7° |
| C55 | C54 | N51 | C52 | 130.1° | 57.1° |
| C55 | C54 | N51 | C58 | 121.6° | 117.2° |
| C55 | C54 | N51 | H119 | 119.3° | 121.5° |
| C55 | C54 | C58 | H119 | 114.1° | 119.3° |
| C55 | C54 | N51 | C43 | 54.0° | 122.8° |
| C54 | C55 | C56 | C57 | 17.9° | 37.9° |
| C55 | C54 | C58 | C57 | 25.8° | 0.0° |
| C54 | C55 | H120 | H121 | 121.8° | 122.6° |
| C54 | C55 | C56 | H122 | 101.5° | 156.2° |
| C54 | C55 | C56 | H123 | 137.4° | 80.3° |
| C55 | C54 | C58 | H126 | 144.9° | 119.2° |
| C55 | C54 | C58 | H127 | 93.4° | 119.3° |
| C56 | C55 | C54 | N51 | 131.4° | 142.9° |
| C56 | C55 | C54 | C58 | 5.2° | 23.6° |
| C55 | C56 | C57 | H122 | 119.4° | 118.2° |
| C55 | C56 | C57 | H123 | 119.5° | 118.3° |
| C55 | C56 | C57 | C58 | 34.4° | 37.9° |
| C56 | C55 | C54 | H119 | 109.0° | 95.6° |
| C56 | C55 | H120 | H121 | 121.7° | 122.6° |
| C55 | C56 | H122 | H123 | 121.6° | 123.4° |
| C55 | C56 | C57 | H124 | 153.6° | 80.7° |
| C55 | C56 | C57 | H125 | 84.9° | 156.7° |
| C52 | N51 | C54 | C43 | 175.9° | 179.9° |
| C52 | N51 | C54 | C58 | 108.4° | 60.1° |
| N51 | C52 | N53 | C62 | 176.6° | 179.9° |
| N51 | C52 | N53 | C44 | 1.3° | 0.0° |
| C52 | N51 | C43 | C44 | 0.3° | 0.0° |
| C52 | N51 | C43 | C42 | 173.2° | 180.0° |
| C52 | N51 | C54 | H119 | 10.8° | 178.6° |
| N53 | C52 | N51 | C54 | 177.6° | 179.9° |
| C52 | N53 | C62 | C44 | 177.3° | 179.9° |
| C52 | N53 | C62 | C66 | 174.8° | 179.9° |
| N53 | C52 | N51 | C43 | 1.1° | 0.0° |
| C52 | N53 | C44 | C43 | 1.1° | 0.0° |
| C52 | N53 | C44 | C45 | 172.6° | 180.0° |
| N51 | C54 | C58 | H119 | 119.5° | 121.4° |
| N51 | C54 | C58 | C57 | 152.2° | 119.3° |
| C54 | N51 | C43 | C44 | 176.8° | 179.9° |
| C54 | N51 | C43 | C42 | 3.3° | 0.0° |
| N51 | C54 | C55 | H120 | 12.0° | 24.2° |
| N51 | C54 | C55 | H121 | 109.2° | 98.4° |
| N51 | C54 | C58 | H126 | 88.6° | 121.5° |
| N51 | C54 | C58 | H127 | 33.0° | 0.0° |
| C58 | C54 | N51 | C43 | 67.6° | 120.0° |
| C54 | C58 | C57 | C56 | 37.5° | 23.6° |
| C54 | C58 | C57 | H126 | 119.2° | 119.2° |
| C54 | C58 | C57 | H127 | 119.2° | 119.2° |
| C58 | C54 | C55 | H120 | 114.3° | 95.1° |
| C58 | C54 | C55 | H121 | 124.5° | 142.3° |
| C54 | C58 | C57 | H124 | 156.7° | 95.0° |
| C54 | C58 | C57 | H125 | 81.8° | 142.3° |
| C54 | C58 | H126 | H127 | 122.4° | 121.4° |
| N53 | C62 | C66 | C65 | 179.1° | 179.8° |
| C62 | N53 | C44 | C43 | 176.3° | 179.9° |
| C62 | N53 | C44 | C45 | 10.0° | 0.1° |
| N53 | C62 | C66 | H130 | 0.8° | 0.1° |
| C62 | C66 | C65 | H130 | 180.0° | 179.9° |
| C66 | C62 | N53 | C44 | 2.4° | 0.1° |
| C62 | C66 | C65 | H129 | 177.5° | 179.9° |
| C66 | C65 | C64 | H128 | 179.1° | 179.9° |
| N51 | C43 | C44 | N53 | 0.5° | 0.0° |
| N51 | C43 | C44 | C42 | 174.2° | 180.0° |
| N51 | C43 | C44 | C45 | 174.2° | 180.0° |
| N51 | C43 | C42 | C41 | 172.0° | 180.0° |
| N51 | C43 | C42 | H109 | 8.0° | 0.0° |
| C43 | N51 | C54 | H119 | 173.3° | 1.4° |
| C56 | C57 | C58 | H124 | 119.2° | 118.7° |
| C56 | C57 | C58 | H125 | 119.3° | 118.7° |
| C57 | C56 | C55 | H120 | 137.3° | 80.8° |
| C57 | C56 | C55 | H121 | 101.5° | 156.6° |
| C57 | C56 | H122 | H123 | 121.6° | 123.4° |
| C56 | C57 | H124 | H125 | 122.2° | 122.6° |
| C56 | C57 | C58 | H126 | 156.6° | 95.6° |
| C56 | C57 | C58 | H127 | 81.7° | 142.9° |
| N53 | C44 | C43 | C45 | 174.7° | 180.0° |
| N53 | C44 | C43 | C42 | 174.7° | 179.9° |
| N53 | C44 | C45 | C46 | 172.7° | 179.9° |
| N53 | C44 | C45 | H110 | 7.3° | 0.0° |
| C49 | C39 | F48 | C37 | 144.2° | 145.7° |
| C49 | C39 | C37 | O38 | 26.3° | 9.9° |
| C49 | C39 | C37 | N32 | 151.3° | 170.1° |
| C39 | C49 | H115 | H116 | 145.0° | 145.7° |
| C57 | C58 | C54 | H119 | 88.3° | 119.3° |
| C58 | C57 | C56 | H122 | 85.1° | 156.2° |
| C58 | C57 | C56 | H123 | 153.9° | 80.3° |
| C58 | C57 | H124 | H125 | 122.2° | 122.6° |
| C57 | C58 | H126 | H127 | 122.4° | 121.5° |
| F48 | C39 | C37 | O38 | 168.2° | 155.5° |
| F48 | C39 | C37 | N32 | 9.5° | 24.4° |
| F48 | C39 | C49 | H115 | 3.5° | 145.0° |
| F48 | C39 | C49 | H116 | 144.8° | 0.0° |
| F48 | C39 | C50 | H118 | 145.2° | 0.0° |
| F48 | C39 | C50 | H117 | 3.8° | 145.0° |
| C39 | C37 | O38 | N32 | 177.5° | 180.0° |
| C39 | C37 | N32 | C31 | 179.6° | 180.0° |
| C39 | C37 | N32 | H98 | 0.4° | 0.0° |
| C37 | C39 | C49 | H115 | 138.2° | 0.0° |
| C37 | C39 | C49 | H116 | 3.2° | 145.0° |
| C37 | C39 | C50 | H118 | 0.6° | 145.0° |
| C37 | C39 | C50 | H117 | 140.8° | 0.0° |
| C44 | C43 | C42 | C41 | 0.9° | 0.0° |
| C43 | C44 | C45 | C46 | 0.3° | 0.1° |
| C44 | C43 | C42 | H109 | 179.1° | 179.9° |
| C43 | C44 | C45 | H110 | 179.6° | 180.0° |
| C42 | C43 | C44 | C45 | 0.0° | 0.1° |
| C43 | C42 | C41 | H109 | 180.0° | 180.0° |
| C43 | C42 | C41 | C46 | 1.3° | 0.0° |
| C43 | C42 | C41 | C18 | 177.9° | 179.7° |
| C44 | C45 | C46 | H110 | 180.0° | 179.9° |
| C44 | C45 | C46 | C41 | 0.1° | 0.1° |
| C44 | C45 | C46 | H111 | 179.9° | 179.8° |
| C35 | C33 | C31 | N32 | 62.9° | 54.8° |
| C35 | C33 | C36 | C31 | 119.7° | 120.0° |
| C35 | C33 | C36 | C34 | 118.4° | 120.1° |
| C35 | C33 | C31 | C34 | 119.4° | 120.0° |
| C35 | C33 | C31 | C29 | 174.5° | 65.2° |
| C35 | C33 | C31 | H97 | 55.8° | 174.9° |
| C35 | C33 | C34 | H100 | 180.0° | 180.0° |
| C35 | C33 | C34 | H101 | 60.0° | 60.0° |
| C35 | C33 | C34 | H99 | 60.0° | 60.0° |
| C33 | C35 | H103 | H104 | 120.0° | 120.0° |
| C33 | C35 | H103 | H102 | 120.0° | 120.0° |
| C33 | C35 | H104 | H102 | 120.0° | 120.1° |
| C35 | C33 | C36 | H107 | 180.0° | 175.1° |
| C35 | C33 | C36 | H106 | 60.0° | 55.1° |
| C35 | C33 | C36 | H105 | 60.0° | 64.8° |
| O38 | C37 | N32 | C31 | 2.8° | 0.0° |
| O38 | C37 | N32 | H98 | 177.2° | 179.9° |
| C37 | N32 | C31 | H98 | 180.0° | 180.0° |
| C37 | N32 | C31 | C33 | 119.5° | 85.0° |
| C37 | N32 | C31 | C29 | 114.2° | 155.0° |
| C37 | N32 | C31 | H97 | 1.5° | 35.0° |
| C42 | C41 | C46 | C45 | 1.0° | 0.0° |
| C42 | C41 | C46 | C18 | 179.2° | 179.7° |
| C42 | C41 | C18 | C17 | 61.1° | 120.3° |
| C42 | C41 | C18 | C19 | 170.3° | 120.1° |
| C42 | C41 | C18 | H86 | 53.9° | 0.1° |
| C42 | C41 | C46 | H111 | 179.0° | 179.7° |
| C45 | C46 | C41 | H111 | 180.0° | 179.7° |
| C45 | C46 | C41 | C18 | 178.2° | 179.7° |
| N32 | C31 | C33 | C36 | 56.9° | 174.8° |
| N32 | C31 | C33 | C29 | 122.5° | 120.0° |
| N32 | C31 | C33 | H97 | 118.8° | 120.0° |
| N32 | C31 | C33 | C34 | 177.7° | 65.2° |
| N32 | C31 | C29 | H97 | 116.4° | 120.0° |
| N32 | C31 | C29 | O30 | 40.8° | 39.2° |
| N32 | C31 | C29 | N28 | 136.3° | 140.8° |
| C36 | C33 | C31 | C34 | 120.8° | 120.0° |
| C36 | C33 | C31 | C29 | 65.7° | 54.8° |
| C36 | C33 | C31 | H97 | 175.6° | 65.2° |
| C36 | C33 | C34 | H100 | 61.7° | 60.0° |
| C36 | C33 | C34 | H101 | 178.3° | 180.0° |
| C36 | C33 | C34 | H99 | 58.3° | 60.0° |
| C36 | C33 | C35 | H103 | 180.0° | 60.1° |
| C36 | C33 | C35 | H104 | 60.0° | 180.0° |
| C36 | C33 | C35 | H102 | 60.0° | 60.0° |
| C33 | C36 | H107 | H106 | 120.0° | 120.0° |
| C33 | C36 | H107 | H105 | 120.0° | 120.0° |
| C33 | C36 | H106 | H105 | 120.0° | 119.9° |
| C33 | C31 | C29 | H97 | 118.5° | 120.0° |
| C33 | C31 | C29 | O30 | 84.3° | 80.7° |
| C33 | C31 | C29 | N28 | 98.6° | 99.2° |
| C33 | C31 | N32 | H98 | 60.5° | 95.0° |
| C31 | C33 | C34 | H100 | 60.7° | 60.0° |
| C31 | C33 | C34 | H101 | 59.3° | 60.0° |
| C31 | C33 | C34 | H99 | 179.3° | 180.0° |
| C31 | C33 | C35 | H103 | 58.6° | 180.0° |
| C31 | C33 | C35 | H104 | 61.4° | 60.0° |
| C31 | C33 | C35 | H102 | 178.6° | 60.0° |
| C31 | C33 | C36 | H107 | 60.3° | 64.9° |
| C31 | C33 | C36 | H106 | 179.7° | 175.0° |
| C31 | C33 | C36 | H105 | 59.7° | 55.1° |
| C34 | C33 | C31 | C29 | 55.1° | 174.8° |
| C34 | C33 | C31 | H97 | 63.6° | 54.8° |
| C33 | C34 | H100 | H101 | 120.0° | 120.0° |
| C33 | C34 | H100 | H99 | 120.0° | 120.0° |
| C33 | C34 | H101 | H99 | 120.0° | 120.0° |
| C34 | C33 | C35 | H103 | 61.8° | 60.0° |
| C34 | C33 | C35 | H104 | 178.2° | 60.0° |
| C34 | C33 | C35 | H102 | 58.2° | 180.0° |
| C34 | C33 | C36 | H107 | 61.6° | 55.1° |
| C34 | C33 | C36 | H106 | 58.4° | 65.0° |
| C34 | C33 | C36 | H105 | 178.4° | 175.1° |
| C46 | C41 | C18 | C17 | 118.1° | 60.0° |
| C46 | C41 | C18 | C19 | 10.5° | 59.6° |
| C46 | C41 | C18 | H86 | 126.9° | 179.8° |
| C46 | C41 | C42 | H109 | 178.7° | 180.0° |
| C41 | C46 | C45 | H110 | 179.9° | 180.0° |
| C41 | C18 | C17 | C19 | 131.8° | 119.9° |
| C41 | C18 | C17 | H86 | 115.1° | 120.2° |
| C41 | C18 | C19 | H86 | 116.4° | 120.2° |
| C41 | C18 | C17 | C16 | 107.9° | 176.8° |
| C41 | C18 | C19 | C20 | 169.6° | 176.8° |
| C41 | C18 | C17 | H84 | 131.8° | 56.9° |
| C41 | C18 | C17 | H85 | 12.4° | 63.2° |
| C41 | C18 | C19 | H88 | 49.6° | 63.2° |
| C41 | C18 | C19 | H87 | 70.4° | 56.9° |
| C18 | C41 | C42 | H109 | 2.1° | 0.3° |
| C18 | C41 | C46 | H111 | 1.8° | 0.0° |
| C31 | C29 | O30 | N28 | 177.0° | 180.0° |
| C31 | C29 | N28 | C27 | 7.7° | 4.5° |
| C31 | C29 | N28 | C13 | 178.6° | 175.5° |
| C29 | C31 | N32 | H98 | 65.8° | 25.0° |
| C17 | C18 | C19 | H86 | 113.1° | 119.9° |
| C18 | C17 | C16 | H84 | 120.3° | 119.9° |
| C18 | C17 | C16 | H85 | 120.3° | 120.0° |
| C17 | C18 | C19 | C20 | 39.1° | 56.9° |
| C18 | C17 | C16 | N15 | 64.0° | 59.9° |
| C18 | C17 | H84 | H85 | 119.0° | 120.1° |
| C18 | C17 | C16 | H82 | 175.8° | 60.0° |
| C18 | C17 | C16 | H83 | 56.2° | 180.0° |
| C17 | C18 | C19 | H88 | 80.9° | 176.9° |
| C17 | C18 | C19 | H87 | 159.1° | 63.0° |
| C19 | C18 | C17 | C16 | 23.9° | 56.9° |
| C18 | C19 | C20 | H88 | 120.0° | 119.9° |
| C18 | C19 | C20 | H87 | 120.0° | 119.9° |
| C18 | C19 | C20 | N15 | 69.6° | 60.0° |
| C19 | C18 | C17 | H84 | 96.4° | 63.0° |
| C19 | C18 | C17 | H85 | 144.2° | 176.9° |
| C18 | C19 | C20 | H89 | 170.3° | 60.1° |
| C18 | C19 | C20 | H90 | 50.5° | 180.0° |
| C18 | C19 | H88 | H87 | 120.0° | 120.1° |
| O30 | C29 | N28 | C27 | 169.3° | 175.5° |
| O30 | C29 | N28 | C13 | 4.3° | 4.5° |
| O30 | C29 | C31 | H97 | 157.2° | 159.3° |
| C29 | N28 | C27 | C13 | 174.1° | 180.0° |
| C29 | N28 | C27 | C26 | 155.8° | 155.9° |
| C29 | N28 | C13 | C25 | 178.5° | 179.0° |
| C29 | N28 | C13 | C12 | 58.5° | 59.6° |
| C29 | N28 | C13 | H80 | 65.5° | 61.5° |
| C29 | N28 | C27 | H95 | 36.9° | 37.0° |
| C29 | N28 | C27 | H96 | 85.3° | 85.2° |
| N28 | C29 | C31 | H97 | 19.9° | 20.7° |
| C17 | C16 | N15 | C20 | 34.2° | 63.1° |
| C17 | C16 | N15 | H82 | 120.2° | 120.0° |
| C17 | C16 | N15 | H83 | 120.2° | 120.1° |
| C17 | C16 | N15 | C69 | 93.0° | 176.8° |
| C16 | C17 | H84 | H85 | 119.1° | 120.1° |
| C17 | C16 | H82 | H83 | 119.4° | 120.0° |
| C16 | C17 | C18 | H86 | 137.0° | 63.0° |
| C17 | C16 | N15 | H81 | 150.3° | 57.0° |
| C19 | C20 | N15 | H89 | 120.1° | 120.1° |
| C19 | C20 | N15 | H90 | 120.1° | 120.0° |
| C19 | C20 | N15 | C16 | 29.3° | 63.1° |
| C19 | C20 | N15 | C69 | 156.9° | 176.7° |
| C19 | C20 | H89 | H90 | 119.8° | 119.9° |
| C20 | C19 | C18 | H86 | 74.0° | 63.0° |
| C20 | C19 | H88 | H87 | 120.0° | 120.1° |
| C19 | C20 | N15 | H81 | 86.8° | 56.9° |
| N28 | C27 | C26 | H95 | 118.9° | 118.9° |
| N28 | C27 | C26 | H96 | 118.9° | 118.8° |
| N28 | C27 | C26 | O40 | 79.0° | 155.1° |
| N28 | C27 | C26 | C25 | 36.0° | 37.0° |
| C27 | N28 | C13 | C25 | 6.9° | 1.1° |
| C27 | N28 | C13 | C12 | 126.8° | 120.4° |
| C27 | N28 | C13 | H80 | 109.1° | 118.5° |
| N28 | C27 | C26 | H94 | 155.2° | 81.1° |
| N28 | C27 | H95 | H96 | 123.2° | 122.2° |
| C26 | C27 | N28 | C13 | 18.2° | 24.1° |
| C27 | C26 | O40 | C25 | 111.6° | 112.2° |
| C27 | C26 | O40 | H94 | 125.0° | 123.9° |
| C27 | C26 | C25 | H94 | 119.1° | 118.1° |
| C27 | C26 | C25 | C13 | 40.7° | 35.5° |
| C27 | C26 | C25 | H92 | 159.7° | 153.9° |
| C27 | C26 | C25 | H93 | 78.2° | 82.8° |
| C26 | C27 | H95 | H96 | 123.2° | 122.3° |
| C27 | C26 | O40 | H108 | 180.0° | 67.8° |
| N28 | C13 | C25 | C26 | 29.3° | 22.2° |
| N28 | C13 | C25 | C12 | 124.3° | 119.4° |
| N28 | C13 | C25 | H80 | 116.6° | 119.6° |
| N28 | C13 | C12 | H80 | 124.4° | 121.2° |
| N28 | C13 | C12 | O14 | 31.1° | 0.8° |
| N28 | C13 | C12 | N11 | 149.8° | 179.2° |
| N28 | C13 | C25 | H92 | 148.2° | 140.5° |
| N28 | C13 | C25 | H93 | 89.7° | 96.2° |
| C13 | N28 | C27 | H95 | 137.1° | 143.0° |
| C13 | N28 | C27 | H96 | 100.7° | 94.7° |
| O40 | C26 | C25 | H94 | 124.3° | 123.8° |
| O40 | C26 | C25 | C13 | 75.9° | 153.6° |
| O40 | C26 | C25 | H92 | 43.1° | 88.0° |
| O40 | C26 | C25 | H93 | 165.2° | 35.3° |
| O40 | C26 | C27 | H95 | 39.9° | 86.0° |
| O40 | C26 | C27 | H96 | 162.1° | 36.3° |
| C20 | N15 | C16 | C69 | 127.3° | 120.1° |
| C20 | N15 | C16 | H81 | 116.1° | 120.1° |
| C20 | N15 | C69 | H81 | 116.3° | 119.8° |
| C20 | N15 | C69 | C71 | 76.9° | 175.0° |
| N15 | C20 | H89 | H90 | 119.7° | 119.9° |
| C20 | N15 | C16 | H82 | 154.4° | 56.9° |
| C20 | N15 | C16 | H83 | 86.0° | 176.8° |
| N15 | C20 | C19 | H88 | 50.4° | 179.9° |
| N15 | C20 | C19 | H87 | 170.4° | 60.0° |
| C20 | N15 | C69 | H132 | 43.5° | 55.0° |
| C20 | N15 | C69 | H131 | 162.7° | 65.0° |
| C26 | C25 | C13 | H92 | 119.0° | 118.3° |
| C26 | C25 | C13 | H93 | 118.9° | 118.3° |
| C26 | C25 | C13 | C12 | 153.6° | 97.2° |
| C26 | C25 | C13 | H80 | 87.3° | 141.8° |
| C26 | C25 | H92 | H93 | 123.0° | 123.2° |
| C25 | C26 | C27 | H95 | 154.9° | 155.9° |
| C25 | C26 | C27 | H96 | 82.8° | 81.8° |
| C25 | C26 | O40 | H108 | 68.4° | 180.0° |
| C16 | N15 | C69 | H81 | 116.7° | 119.8° |
| C16 | N15 | C69 | C71 | 156.1° | 64.6° |
| N15 | C16 | C17 | H84 | 56.2° | 60.0° |
| N15 | C16 | C17 | H85 | 175.6° | 179.9° |
| C16 | N15 | C20 | H89 | 149.4° | 56.9° |
| C16 | N15 | C20 | H90 | 90.8° | 176.8° |
| N15 | C16 | H82 | H83 | 119.4° | 119.9° |
| C16 | N15 | C69 | H132 | 83.5° | 175.4° |
| C16 | N15 | C69 | H131 | 35.7° | 55.4° |
| C25 | C13 | C12 | H80 | 119.0° | 121.0° |
| C25 | C13 | C12 | O14 | 85.4° | 118.6° |
| C25 | C13 | C12 | N11 | 93.7° | 61.4° |
| C13 | C25 | C26 | H94 | 159.9° | 82.6° |
| C13 | C25 | H92 | H93 | 123.0° | 123.2° |
| C13 | C12 | O14 | N11 | 179.0° | 180.0° |
| C13 | C12 | N11 | C10 | 169.6° | 180.0° |
| C13 | C12 | N11 | H79 | 10.4° | 0.0° |
| C12 | C13 | C25 | H92 | 87.5° | 21.1° |
| C12 | C13 | C25 | H93 | 34.6° | 144.4° |
| N15 | C69 | C71 | H132 | 120.4° | 120.0° |
| N15 | C69 | C71 | H131 | 120.4° | 119.9° |
| N15 | C69 | C71 | C70 | 106.9° | 180.0° |
| C69 | N15 | C20 | H89 | 83.0° | 63.2° |
| C69 | N15 | C20 | H90 | 36.8° | 56.7° |
| C69 | N15 | C16 | H82 | 27.2° | 63.3° |
| C69 | N15 | C16 | H83 | 146.8° | 56.7° |
| N15 | C69 | H132 | H131 | 118.8° | 120.0° |
| N15 | C69 | C71 | H136 | 13.9° | 60.0° |
| N15 | C69 | C71 | H135 | 132.3° | 60.1° |
| O14 | C12 | N11 | C10 | 9.5° | 0.0° |
| O14 | C12 | C13 | H80 | 155.5° | 120.4° |
| O14 | C12 | N11 | H79 | 170.5° | 180.0° |
| C12 | N11 | C10 | H79 | 180.0° | 180.0° |
| C12 | N11 | C10 | C6 | 90.2° | 180.0° |
| C12 | N11 | C10 | H77 | 30.5° | 60.0° |
| C12 | N11 | C10 | H78 | 149.0° | 60.0° |
| N11 | C12 | C13 | H80 | 25.4° | 59.6° |
| C69 | C71 | C70 | H136 | 120.8° | 120.0° |
| C69 | C71 | C70 | H135 | 120.8° | 119.9° |
| C69 | C71 | C70 | C9 | 130.2° | 180.0° |
| C71 | C69 | H132 | H131 | 118.8° | 120.0° |
| C69 | C71 | C70 | H134 | 109.0° | 60.0° |
| C69 | C71 | C70 | H133 | 9.4° | 60.0° |
| C69 | C71 | H136 | H135 | 117.5° | 120.0° |
| C71 | C69 | N15 | H81 | 39.4° | 55.2° |
| N11 | C10 | C6 | H77 | 120.7° | 120.0° |
| N11 | C10 | C6 | H78 | 120.7° | 120.0° |
| N11 | C10 | C6 | C1 | 24.2° | 100.0° |
| N11 | C10 | C6 | C5 | 157.3° | 79.9° |
| N11 | C10 | H77 | H78 | 117.6° | 120.1° |
| C71 | C70 | C9 | H134 | 120.8° | 120.0° |
| C71 | C70 | C9 | H133 | 120.8° | 120.0° |
| C71 | C70 | C9 | O8 | 35.8° | 180.0° |
| C71 | C70 | C9 | H76 | 155.6° | 60.0° |
| C71 | C70 | C9 | H75 | 83.9° | 60.0° |
| C70 | C71 | C69 | H132 | 132.7° | 60.0° |
| C70 | C71 | C69 | H131 | 13.5° | 60.1° |
| C71 | C70 | H134 | H133 | 117.5° | 120.1° |
| C70 | C71 | H136 | H135 | 117.5° | 120.0° |
| C10 | C6 | C1 | C5 | 178.5° | 179.9° |
| C10 | C6 | C5 | O8 | 10.9° | 0.1° |
| C10 | C6 | C1 | C2 | 176.3° | 179.9° |
| C10 | C6 | C5 | C4 | 177.6° | 180.0° |
| C6 | C10 | H77 | H78 | 117.7° | 120.0° |
| C10 | C6 | C1 | H72 | 3.7° | 0.1° |
| C6 | C10 | N11 | H79 | 89.8° | 0.0° |
| C70 | C9 | O8 | H76 | 119.8° | 120.0° |
| C70 | C9 | O8 | H75 | 119.8° | 120.0° |
| C70 | C9 | O8 | C5 | 84.6° | 180.0° |
| C70 | C9 | H76 | H75 | 120.7° | 120.0° |
| C9 | C70 | H134 | H133 | 117.5° | 119.9° |
| C9 | C70 | C71 | H136 | 9.4° | 60.0° |
| C9 | C70 | C71 | H135 | 109.0° | 60.0° |
| C1 | C6 | C5 | O8 | 170.5° | 180.0° |
| C6 | C1 | C2 | H72 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C1 | C6 | C10 | H77 | 145.0° | 20.0° |
| C1 | C6 | C10 | H78 | 96.5° | 140.0° |
| C6 | C1 | C2 | H73 | 178.9° | 180.0° |
| C6 | C5 | O8 | C9 | 150.6° | 179.9° |
| C6 | C5 | O8 | C4 | 171.1° | 179.9° |
| C5 | C6 | C1 | C2 | 2.2° | 0.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.1° |
| C6 | C5 | C4 | H74 | 178.7° | 179.8° |
| C5 | C6 | C10 | H77 | 36.5° | 160.1° |
| C5 | C6 | C10 | H78 | 82.0° | 40.1° |
| C5 | C6 | C1 | H72 | 177.8° | 180.0° |
| C9 | O8 | C5 | C4 | 20.5° | 0.0° |
| O8 | C9 | H76 | H75 | 120.7° | 119.9° |
| O8 | C9 | C70 | H134 | 85.0° | 59.9° |
| O8 | C9 | C70 | H133 | 156.6° | 60.0° |
| O8 | C5 | C4 | C3 | 171.8° | 180.0° |
| O8 | C5 | C4 | H74 | 8.2° | 0.3° |
| C5 | O8 | C9 | H76 | 35.2° | 60.0° |
| C5 | O8 | C9 | H75 | 155.7° | 60.0° |
| C1 | C2 | C3 | H73 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | C7 | 177.7° | 179.7° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | H74 | 180.0° | 179.7° |
| C5 | C4 | C3 | C7 | 176.5° | 179.7° |
| C2 | C3 | C4 | C7 | 179.0° | 179.7° |
| C2 | C3 | C7 | S24 | 49.2° | 132.3° |
| C2 | C3 | C7 | C21 | 127.4° | 48.0° |
| C2 | C3 | C4 | H74 | 177.6° | 179.7° |
| C3 | C2 | C1 | H72 | 178.9° | 180.0° |
| C4 | C3 | C7 | S24 | 131.9° | 47.4° |
| C4 | C3 | C7 | C21 | 51.5° | 132.3° |
| C4 | C3 | C2 | H73 | 178.8° | 180.0° |
| C3 | C7 | S24 | C21 | 177.3° | 179.7° |
| C3 | C7 | S24 | C23 | 176.7° | 179.9° |
| C3 | C7 | C21 | C47 | 2.9° | 0.0° |
| C3 | C7 | C21 | N22 | 176.5° | 180.0° |
| C7 | C3 | C4 | H74 | 3.4° | 0.0° |
| C7 | C3 | C2 | H73 | 2.3° | 0.3° |
| S24 | C7 | C21 | C47 | 179.8° | 179.7° |
| S24 | C7 | C21 | N22 | 0.3° | 0.3° |
| C7 | S24 | C23 | N22 | 0.9° | 0.3° |
| C7 | S24 | C23 | H91 | 179.1° | 180.0° |
| C23 | S24 | C7 | C21 | 0.6° | 0.4° |
| S24 | C23 | N22 | C21 | 0.8° | 0.2° |
| S24 | C23 | N22 | H91 | 180.0° | 179.7° |
| C7 | C21 | C47 | N22 | 179.5° | 179.9° |
| C7 | C21 | N22 | C23 | 0.3° | 0.1° |
| C7 | C21 | C47 | H114 | 179.4° | 94.5° |
| C7 | C21 | C47 | H113 | 60.6° | 145.5° |
| C7 | C21 | C47 | H112 | 59.4° | 25.5° |
| C47 | C21 | N22 | C23 | 179.2° | 180.0° |
| C21 | C47 | H114 | H113 | 120.0° | 119.9° |
| C21 | C47 | H114 | H112 | 120.0° | 120.0° |
| C21 | C47 | H113 | H112 | 120.0° | 120.0° |
| C21 | N22 | C23 | H91 | 179.2° | 179.9° |
| N22 | C21 | C47 | H114 | 0.0° | 85.4° |
| N22 | C21 | C47 | H113 | 120.0° | 34.6° |
| N22 | C21 | C47 | H112 | 120.0° | 154.5° |
| H77 | C10 | N11 | H79 | 149.5° | 119.9° |
| H78 | C10 | N11 | H79 | 31.0° | 120.0° |
| H80 | C13 | C25 | H92 | 31.6° | 99.9° |
| H80 | C13 | C25 | H93 | 153.7° | 23.4° |
| H84 | C17 | C16 | H82 | 63.9° | 180.0° |
| H84 | C17 | C16 | H83 | 176.4° | 60.1° |
| H84 | C17 | C18 | H86 | 16.7° | 177.0° |
| H85 | C17 | C16 | H82 | 55.5° | 60.0° |
| H85 | C17 | C16 | H83 | 64.2° | 60.0° |
| H85 | C17 | C18 | H86 | 102.7° | 57.0° |
| H89 | C20 | C19 | H88 | 69.7° | 59.8° |
| H89 | C20 | C19 | H87 | 50.4° | 180.0° |
| H89 | C20 | N15 | H81 | 33.3° | 177.0° |
| H90 | C20 | C19 | H88 | 170.5° | 60.1° |
| H90 | C20 | C19 | H87 | 69.5° | 60.0° |
| H90 | C20 | N15 | H81 | 153.1° | 63.1° |
| H94 | C26 | C25 | H92 | 81.2° | 35.8° |
| H94 | C26 | C25 | H93 | 40.9° | 159.1° |
| H94 | C26 | C27 | H95 | 85.9° | 37.8° |
| H94 | C26 | C27 | H96 | 36.3° | 160.1° |
| H94 | C26 | O40 | H108 | 55.0° | 56.1° |
| H72 | C1 | C2 | H73 | 1.1° | 0.0° |
| H76 | C9 | C70 | H134 | 34.8° | 180.0° |
| H76 | C9 | C70 | H133 | 83.6° | 60.1° |
| H75 | C9 | C70 | H134 | 155.3° | 60.0° |
| H75 | C9 | C70 | H133 | 36.9° | 180.0° |
| H82 | C16 | N15 | H81 | 89.5° | 177.0° |
| H83 | C16 | N15 | H81 | 30.1° | 63.1° |
| H86 | C18 | C19 | H88 | 166.0° | 57.0° |
| H86 | C18 | C19 | H87 | 46.0° | 177.1° |
| H97 | C31 | N32 | H98 | 178.5° | 145.0° |
| H100 | C34 | H101 | H99 | 120.0° | 120.0° |
| H103 | C35 | H104 | H102 | 120.0° | 120.0° |
| H107 | C36 | H106 | H105 | 120.0° | 120.0° |
| H110 | C45 | C46 | H111 | 0.1° | 0.4° |
| H114 | C47 | H113 | H112 | 119.9° | 120.1° |
| H115 | C49 | C50 | H118 | 141.4° | 145.0° |
| H115 | C49 | C50 | H117 | 0.0° | 0.1° |
| H116 | C49 | C50 | H118 | 0.0° | 0.0° |
| H116 | C49 | C50 | H117 | 141.4° | 145.1° |
| H119 | C54 | C55 | H120 | 131.6° | 145.6° |
| H119 | C54 | C55 | H121 | 10.4° | 23.1° |
| H119 | C54 | C58 | H126 | 30.9° | 0.0° |
| H119 | C54 | C58 | H127 | 152.5° | 121.4° |
| H120 | C55 | C56 | H122 | 17.9° | 37.5° |
| H120 | C55 | C56 | H123 | 103.2° | 161.0° |
| H121 | C55 | C56 | H122 | 139.1° | 85.1° |
| H121 | C55 | C56 | H123 | 18.0° | 38.4° |
| H122 | C56 | C57 | H124 | 34.2° | 37.5° |
| H122 | C56 | C57 | H125 | 155.7° | 85.1° |
| H123 | C56 | C57 | H124 | 86.9° | 161.0° |
| H123 | C56 | C57 | H125 | 34.6° | 38.4° |
| H124 | C57 | C58 | H126 | 84.1° | 145.7° |
| H124 | C57 | C58 | H127 | 37.5° | 24.2° |
| H125 | C57 | C58 | H126 | 37.4° | 23.1° |
| H125 | C57 | C58 | H127 | 159.0° | 98.4° |
| H128 | C64 | C65 | H129 | 0.9° | 0.1° |
| H129 | C65 | C66 | H130 | 2.5° | 0.0° |
| H132 | C69 | C71 | H136 | 106.5° | 180.0° |
| H132 | C69 | C71 | H135 | 11.9° | 60.0° |
| H132 | C69 | N15 | H81 | 159.8° | 64.9° |
| H131 | C69 | C71 | H136 | 134.3° | 60.0° |
| H131 | C69 | C71 | H135 | 107.3° | NaN° |
| H131 | C69 | N15 | H81 | 81.0° | 175.1° |
| H134 | C70 | C71 | H136 | 130.2° | 60.0° |
| H134 | C70 | C71 | H135 | 11.8° | 180.0° |
| H133 | C70 | C71 | H136 | 111.4° | 180.0° |
| H133 | C70 | C71 | H135 | 130.2° | 60.0° |
