1 166 CLN025 XTAL STRUCTURE (JACS, 130, 15327 '08) 2 1 N 234 3 2 CA 8 1 1.45464 4 3 C 9 2 1.52097 1 107.7289 5 4 O 11 3 1.23362 2 116.2471 1 -31.5873 0 6 5 H 235 1 1.01000 2 109.5000 3 180.0000 0 7 6 H 235 1 1.01000 2 109.5000 5 109.4424 1 8 7 H 235 1 1.01000 2 109.5000 5 109.4424 -1 9 8 H 12 2 1.10000 1 109.5000 3 109.5000 -1 10 9 C 73 2 1.53058 1 111.4967 3 107.6211 1 11 10 C 75 9 1.50745 2 112.5347 1 -46.0333 0 12 11 C 76 10 1.39312 9 124.4337 2 96.1895 0 13 12 C 76 10 1.39848 9 117.2689 11 118.2963 1 14 13 C 78 11 1.40059 10 120.5827 9 179.9344 0 15 14 C 78 12 1.36773 10 123.5395 9 179.5225 0 16 15 C 80 13 1.37937 11 117.4481 10 0.5115 0 17 16 OH 81 15 1.40970 13 116.7768 11 178.0917 0 18 17 H 74 9 1.10000 2 107.9000 10 110.0000 1 19 18 H 74 9 1.10000 2 107.9000 10 110.0000 -1 20 19 H 77 11 1.09000 10 120.0000 13 119.4173 1 21 20 H 77 12 1.09000 10 120.0000 14 116.4589 1 22 21 H 79 13 1.09000 11 120.0000 15 122.5499 -1 23 22 H 79 14 1.09000 12 120.0000 10 180.0000 0 24 23 HO 82 16 0.97000 15 108.0000 13 -178.2099 0 25 24 N 7 3 1.31575 2 121.2993 4 122.4211 1 26 25 CA 8 24 1.44210 3 121.6070 2 169.3794 0 27 26 C 9 25 1.52086 24 109.7260 3 -93.2641 0 28 27 O 11 26 1.20507 25 122.7961 24 -41.9620 0 29 28 HN 10 24 1.01000 3 119.0000 25 119.0000 1 30 29 H 12 25 1.10000 24 109.5000 26 109.5000 -1 31 30 C 73 25 1.51102 24 111.8705 26 110.7341 1 32 31 C 75 30 1.49267 25 116.5700 24 -67.3117 0 33 32 C 76 31 1.38238 30 121.6603 25 -82.0676 0 34 33 C 76 31 1.38243 30 121.5522 32 116.7704 1 35 34 C 78 32 1.38274 31 121.9032 30 -177.5989 0 36 35 C 78 33 1.38445 31 120.9941 30 179.1467 0 37 36 C 80 34 1.36303 32 121.4666 31 -2.8051 0 38 37 OH 81 36 1.35160 34 119.4586 32 178.8164 0 39 38 H 74 30 1.10000 25 107.9000 31 110.0000 1 40 39 H 74 30 1.10000 25 107.9000 31 110.0000 -1 41 40 H 77 32 1.09000 31 120.0000 34 118.0549 -1 42 41 H 77 33 1.09000 31 120.0000 35 119.0006 1 43 42 H 79 34 1.09000 32 120.0000 36 118.4757 1 44 43 H 79 35 1.09000 33 120.0000 31 180.0000 0 45 44 HO 82 37 0.97000 36 108.0000 34 -175.6143 0 46 45 N 7 26 1.33394 25 114.7171 27 122.4855 1 47 46 CA 8 45 1.45440 26 122.9554 25 178.5524 0 48 47 C 9 46 1.53444 45 111.3079 26 -75.5765 0 49 48 O 11 47 1.23077 46 118.4101 45 -45.7897 0 50 49 HN 10 45 1.01000 26 118.5223 46 118.5223 1 51 50 H 12 46 1.10000 45 109.5000 47 109.5000 -1 52 51 C 140 46 1.51694 45 108.2891 47 110.7068 1 53 52 C 142 51 1.48516 46 113.4782 45 -174.8061 0 54 53 O 143 52 1.23124 51 121.6819 46 -77.3456 0 55 54 O 143 52 1.29888 51 113.8833 53 124.4294 -1 56 55 H 141 51 1.10000 46 107.9000 52 110.0000 1 57 56 H 141 51 1.10000 46 107.9000 52 110.0000 -1 58 57 N 53 47 1.31303 46 118.8802 48 122.7070 -1 59 58 CA 54 57 1.46812 47 119.9057 46 -174.3073 0 60 59 C 55 58 1.51424 57 114.9191 47 -71.8014 0 61 60 O 56 59 1.23439 58 118.3228 57 162.2393 0 62 61 H 57 58 1.10000 57 109.5000 59 109.5000 -1 63 62 C 58 58 1.55282 57 103.5381 59 110.6100 1 64 63 C 60 62 1.47368 58 102.5458 57 26.2350 0 65 64 C 62 57 1.47417 47 128.2866 58 111.5762 -1 66 65 H 59 62 1.10000 58 111.2000 63 111.2000 1 67 66 H 59 62 1.10000 58 111.2000 63 111.2000 -1 68 67 H 61 63 1.10000 62 111.2000 58 -158.1669 0 69 68 H 61 63 1.10000 62 111.2000 67 104.9122 1 70 69 H 63 64 1.10000 57 111.2000 47 -69.6578 0 71 70 H 63 64 1.10000 57 111.2000 69 109.4901 -1 72 71 N 7 59 1.33449 58 117.6495 60 123.9461 -1 73 72 CA 8 71 1.44580 59 123.8278 58 179.4193 0 74 73 C 9 72 1.50959 71 112.4800 59 -91.8747 0 75 74 O 11 73 1.25393 72 119.8226 71 140.5579 0 76 75 HN 10 71 1.01000 59 118.0861 72 118.0861 1 77 76 H 12 72 1.10000 71 109.5000 73 109.5000 -1 78 77 C 156 72 1.55417 71 112.0634 73 110.8833 1 79 78 C 158 77 1.49477 72 114.0478 71 -78.1040 0 80 79 C 160 78 1.50628 77 118.3305 72 -66.8666 0 81 80 O 161 79 1.24703 78 117.7674 77 -31.5665 0 82 81 O 161 79 1.26268 78 119.8194 80 122.3380 1 83 82 H 157 77 1.10000 72 107.9000 78 110.0000 1 84 83 H 157 77 1.10000 72 107.9000 78 110.0000 -1 85 84 H 159 78 1.10000 77 109.5000 79 109.5000 1 86 85 H 159 78 1.10000 77 109.5000 79 109.5000 -1 87 86 N 7 73 1.32823 72 118.1290 74 122.0342 -1 88 87 CA 33 86 1.44780 73 120.9181 72 -172.8721 0 89 88 C 9 87 1.51704 86 112.4610 73 -106.2769 0 90 89 O 11 88 1.23660 87 119.8881 86 164.3977 0 91 90 HN 10 86 1.01000 73 119.0000 87 119.0000 1 92 91 H 12 87 1.10000 86 109.5000 88 109.5000 -1 93 92 C 38 87 1.52075 86 112.8635 88 106.8011 1 94 93 OH 42 92 1.42202 87 108.8850 86 63.0506 0 95 94 C 40 92 1.52868 87 112.3003 93 106.3546 1 96 95 H 39 92 1.10000 87 107.0000 93 108.2000 -1 97 96 HO 43 93 0.94000 92 106.9000 87 -180.0000 0 98 97 H 41 94 1.10000 92 111.6000 87 -180.0000 0 99 98 H 41 94 1.10000 92 111.6000 97 107.2611 1 100 99 H 41 94 1.10000 92 111.6000 97 107.2611 -1 101 100 N 1 88 1.33227 87 120.3627 89 119.7330 -1 102 101 CA 2 100 1.44611 88 122.9513 87 -179.3949 0 103 102 C 3 101 1.49669 100 114.6276 88 70.3975 0 104 103 O 5 102 1.23239 101 120.2335 100 -164.8011 0 105 104 HN 4 100 1.01000 88 118.5244 101 118.5244 1 106 105 H 6 101 1.10000 100 109.5000 102 109.5000 -1 107 106 H 6 101 1.10000 100 109.5000 102 109.5000 1 108 107 N 7 102 1.29602 101 120.1783 103 119.5627 1 109 108 CA 33 107 1.41889 102 126.4816 101 -178.6343 0 110 109 C 9 108 1.53515 107 110.1158 102 -103.9972 0 111 110 O 11 109 1.25269 108 121.8497 107 -26.7676 0 112 111 HN 10 107 1.01000 102 116.7592 108 116.7592 -1 113 112 H 12 108 1.10000 107 109.5000 109 109.5000 -1 114 113 C 38 108 1.52658 107 113.2726 109 110.1209 1 115 114 OH 42 113 1.43016 108 109.2548 107 55.7633 0 116 115 C 40 113 1.52040 108 111.5425 114 107.9848 1 117 116 H 39 113 1.10000 108 107.0000 114 108.2000 -1 118 117 HO 43 114 0.94000 113 106.9000 108 -180.0000 0 119 118 H 41 115 1.10000 113 111.6000 108 -180.0000 0 120 119 H 41 115 1.10000 113 111.6000 118 107.2611 1 121 120 H 41 115 1.10000 113 111.6000 118 107.2611 -1 122 121 N 7 109 1.29210 108 115.9514 110 122.1988 1 123 122 CA 8 121 1.46385 109 124.3211 108 -177.8669 0 124 123 C 9 122 1.51803 121 108.9834 109 -80.5716 0 125 124 O 11 123 1.24284 122 119.8089 121 -48.4203 0 126 125 HN 10 121 1.01000 109 117.8395 122 117.8395 1 127 126 H 12 122 1.10000 121 109.5000 123 109.5000 -1 128 127 C 92 122 1.49277 121 110.0888 123 110.0953 1 129 128 C 94 127 1.50392 122 114.5154 121 -175.1721 0 130 129 C 95 128 1.34005 127 127.6945 122 -98.1175 0 131 130 C 97 128 1.42926 127 125.5094 129 106.7939 -1 132 131 N 98 129 1.37427 128 110.1282 127 179.5973 0 133 132 C 100 130 1.39779 128 107.2441 127 179.5083 0 134 133 C 101 130 1.39618 128 135.4540 132 117.2884 1 135 134 C 103 132 1.38837 130 122.4816 128 -178.8090 0 136 135 C 105 133 1.37522 130 120.7127 128 178.6444 0 137 136 C 107 134 1.36363 132 118.7829 130 -0.8270 0 138 137 H 93 127 1.10000 122 107.9000 128 110.0000 1 139 138 H 93 127 1.10000 122 107.9000 128 110.0000 -1 140 139 H 96 129 1.09000 128 126.0000 131 123.8705 1 141 140 HN 99 131 1.01000 129 126.3000 128 -180.0000 0 142 141 H 102 133 1.09000 130 119.2864 135 120.0000 1 143 142 H 104 134 1.09000 132 121.2031 136 120.0000 1 144 143 H 106 135 1.09000 133 119.6387 130 179.2144 0 145 144 H 108 136 1.09000 134 119.6202 132 -179.7754 0 146 145 N 7 123 1.32787 122 118.0134 124 122.1559 1 147 146 CA 8 145 1.43930 123 122.4532 122 174.2696 0 148 147 C 238 146 1.51856 145 111.9772 123 -136.8248 0 149 148 O 239 147 1.24493 146 120.2576 145 -11.2663 0 150 149 HN 10 145 1.01000 123 118.7734 146 118.7734 -1 151 150 H 12 146 1.10000 145 109.5000 147 109.5000 -1 152 151 C 73 146 1.55283 145 111.3290 147 110.8674 1 153 152 C 75 151 1.48773 146 112.3868 145 68.6497 0 154 153 C 76 152 1.39201 151 121.1988 146 -84.0303 0 155 154 C 76 152 1.39820 151 123.7872 153 115.0095 -1 156 155 C 78 153 1.37655 152 121.5099 151 179.0246 0 157 156 C 78 154 1.36275 152 123.6278 151 -179.6879 0 158 157 C 80 155 1.37602 153 121.8906 152 0.4515 0 159 158 OH 81 157 1.34992 155 122.8844 153 -179.4692 0 160 159 H 74 151 1.10000 146 107.9000 152 110.0000 1 161 160 H 74 151 1.10000 146 107.9000 152 110.0000 -1 162 161 H 77 153 1.09000 152 120.0000 155 118.4831 1 163 162 H 77 154 1.09000 152 120.0000 156 116.3715 -1 164 163 H 79 155 1.09000 153 120.0000 157 118.1079 -1 165 164 H 79 156 1.09000 154 120.0000 152 180.0000 0 166 165 HO 82 158 0.97000 157 108.0000 155 179.4748 0 167 166 O 239 147 1.25099 146 113.3478 148 126.3761 1 168 169 14 15 170 35 36 171 63 64 172 131 132 173 135 136 174 156 157 175