data_FINAL-ribo-SDF2 _audit_creation_date 2012-11-15 _audit_creation_method 'MACROM-GROUP' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 29.6030 _cell_length_b 8.4000 _cell_length_c 28.9040 _cell_angle_alpha 90.0000 _cell_angle_beta 84.9900 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N1 N 0.95170 0.13341 -0.14531 0.00000 Uiso 1.00 N2 N 0.88701 0.21413 -0.06178 0.00000 Uiso 1.00 N3 N 0.80577 0.14948 -0.11492 0.00000 Uiso 1.00 N4 N 0.87062 0.09806 -0.20188 0.00000 Uiso 1.00 C5 C 0.97009 0.14746 -0.19066 0.00000 Uiso 1.00 C6 C 0.97980 0.20865 -0.11596 0.00000 Uiso 1.00 C7 C 0.92837 0.20282 -0.04247 0.00000 Uiso 1.00 C8 C 0.85106 0.20913 -0.02639 0.00000 Uiso 1.00 C9 C 0.78636 0.22710 -0.07581 0.00000 Uiso 1.00 C10 C 0.77772 0.16270 -0.15117 0.00000 Uiso 1.00 C11 C 0.82894 0.04544 -0.21431 0.00000 Uiso 1.00 C12 C 0.90615 0.03544 -0.23032 0.00000 Uiso 1.00 C13 C 1.01000 0.24103 -0.19007 0.00000 Uiso 1.00 C14 C 1.01683 0.27710 -0.14534 0.00000 Uiso 1.00 C15 C 0.91804 0.17758 0.00657 0.00000 Uiso 1.00 C16 C 0.87173 0.18151 0.01522 0.00000 Uiso 1.00 C17 C 0.74567 0.29627 -0.08824 0.00000 Uiso 1.00 C18 C 0.73985 0.25889 -0.13287 0.00000 Uiso 1.00 C19 C 0.83982 -0.06671 -0.25120 0.00000 Uiso 1.00 C20 C 0.88610 -0.07075 -0.26144 0.00000 Uiso 1.00 C21 C 0.95255 0.07615 -0.22984 0.00000 Uiso 1.00 C22 C 0.97186 0.21782 -0.06685 0.00000 Uiso 1.00 C23 C 0.80520 0.23484 -0.03212 0.00000 Uiso 1.00 C24 C 0.78548 0.09401 -0.19504 0.00000 Uiso 1.00 C25 C 0.98349 0.04425 -0.27256 0.00000 Uiso 1.00 C26 C 0.96749 0.04234 -0.31705 0.00000 Uiso 1.00 C27 C 0.99774 0.00913 -0.35615 0.00000 Uiso 1.00 C28 C 1.04282 -0.02111 -0.35118 0.00000 Uiso 1.00 S29 S 1.07928 -0.08694 -0.40161 0.00000 Uiso 1.00 C30 C 1.05947 -0.02099 -0.30826 0.00000 Uiso 1.00 C31 C 1.03018 0.01091 -0.26828 0.00000 Uiso 1.00 C32 C 1.01109 0.25127 -0.03959 0.00000 Uiso 1.00 C33 C 1.05577 0.21439 -0.05795 0.00000 Uiso 1.00 C34 C 1.09263 0.24414 -0.03254 0.00000 Uiso 1.00 C35 C 1.08632 0.30486 0.01248 0.00000 Uiso 1.00 S36 S 1.13321 0.31743 0.04882 0.00000 Uiso 1.00 C37 C 1.04260 0.34125 0.03172 0.00000 Uiso 1.00 C38 C 1.00561 0.31664 0.00520 0.00000 Uiso 1.00 C39 C 0.77514 0.27687 0.01025 0.00000 Uiso 1.00 C40 C 0.79242 0.35818 0.04804 0.00000 Uiso 1.00 C41 C 0.76407 0.39103 0.08850 0.00000 Uiso 1.00 C42 C 0.71858 0.34698 0.09193 0.00000 Uiso 1.00 S43 S 0.68298 0.38508 0.14497 0.00000 Uiso 1.00 C44 C 0.70055 0.27175 0.05457 0.00000 Uiso 1.00 C45 C 0.72836 0.23603 0.01452 0.00000 Uiso 1.00 C46 C 0.74689 0.07437 -0.22456 0.00000 Uiso 1.00 C47 C 0.75419 0.05125 -0.27253 0.00000 Uiso 1.00 C48 C 0.71811 0.02887 -0.30051 0.00000 Uiso 1.00 C49 C 0.67388 0.03611 -0.27923 0.00000 Uiso 1.00 S50 S 0.62622 0.00496 -0.31377 0.00000 Uiso 1.00 C51 C 0.66617 0.05920 -0.23220 0.00000 Uiso 1.00 C52 C 0.70166 0.07825 -0.20484 0.00000 Uiso 1.00 O53 O 1.17302 0.35521 0.02031 0.00000 Uiso 1.00 O54 O 1.12519 0.43776 0.08240 0.00000 Uiso 1.00 O55 O 1.13893 0.17051 0.07058 0.00000 Uiso 1.00 O56 O 1.11974 0.00198 -0.40470 0.00000 Uiso 1.00 O57 O 1.08912 -0.24909 -0.39779 0.00000 Uiso 1.00 O58 O 1.05667 -0.06087 -0.44221 0.00000 Uiso 1.00 O59 O 0.58577 0.00363 -0.28440 0.00000 Uiso 1.00 O60 O 0.62464 0.13017 -0.34596 0.00000 Uiso 1.00 O61 O 0.63122 -0.14069 -0.33765 0.00000 Uiso 1.00 O62 O 0.67401 0.23937 0.16900 0.00000 Uiso 1.00 O63 O 0.70538 0.49139 0.17348 0.00000 Uiso 1.00 O64 O 0.64180 0.45306 0.13392 0.00000 Uiso 1.00 H65 H 0.92958 0.05698 -0.13433 0.00000 Uiso 1.00 H66 H 0.88850 0.25734 -0.09307 0.00000 Uiso 1.00 H67 H 0.82110 0.07448 -0.10808 0.00000 Uiso 1.00 H68 H 0.87218 0.17972 -0.18413 0.00000 Uiso 1.00 H69 H 1.02857 0.27234 -0.21615 0.00000 Uiso 1.00 H70 H 1.04088 0.33532 -0.13544 0.00000 Uiso 1.00 H71 H 0.93895 0.16163 0.02834 0.00000 Uiso 1.00 H72 H 0.85624 0.16841 0.04435 0.00000 Uiso 1.00 H73 H 0.72594 0.35794 -0.06886 0.00000 Uiso 1.00 H74 H 0.71559 0.29032 -0.14913 0.00000 Uiso 1.00 H75 H 0.81891 -0.12682 -0.26582 0.00000 Uiso 1.00 H76 H 0.90164 -0.13147 -0.28450 0.00000 Uiso 1.00 H77 H 0.93712 0.06282 -0.32059 0.00000 Uiso 1.00 H78 H 0.98724 0.00758 -0.38553 0.00000 Uiso 1.00 H79 H 1.08995 -0.04218 -0.30565 0.00000 Uiso 1.00 H80 H 1.04134 0.01044 -0.23915 0.00000 Uiso 1.00 H81 H 1.06054 0.16921 -0.08728 0.00000 Uiso 1.00 H82 H 1.12184 0.22379 -0.04576 0.00000 Uiso 1.00 H83 H 1.03806 0.38167 0.06166 0.00000 Uiso 1.00 H84 H 0.97674 0.34419 0.01775 0.00000 Uiso 1.00 H85 H 0.82266 0.38984 0.04599 0.00000 Uiso 1.00 H86 H 0.77574 0.44306 0.11329 0.00000 Uiso 1.00 H87 H 0.66999 0.24556 0.05644 0.00000 Uiso 1.00 H88 H 0.71609 0.18472 -0.00996 0.00000 Uiso 1.00 H89 H 0.78374 0.05077 -0.28629 0.00000 Uiso 1.00 H90 H 0.72361 0.00959 -0.33218 0.00000 Uiso 1.00 H91 H 0.63649 0.06180 -0.21855 0.00000 Uiso 1.00 H92 H 0.69573 0.09400 -0.17305 0.00000 Uiso 1.00 N93 N 0.29983 0.86560 0.39071 0.00000 Uiso 1.00 N94 N 0.38322 0.81274 0.44229 0.00000 Uiso 1.00 N95 N 0.44515 0.89286 0.35706 0.00000 Uiso 1.00 N96 N 0.36150 0.91607 0.30246 0.00000 Uiso 1.00 C97 C 0.27173 0.84107 0.35570 0.00000 Uiso 1.00 C98 C 0.28237 0.78667 0.43062 0.00000 Uiso 1.00 C99 C 0.34865 0.81536 0.47813 0.00000 Uiso 1.00 C100 C 0.42564 0.83202 0.46028 0.00000 Uiso 1.00 C101 C 0.47498 0.82548 0.38592 0.00000 Uiso 1.00 C102 C 0.46307 0.88298 0.31087 0.00000 Uiso 1.00 C103 C 0.39643 0.97821 0.27280 0.00000 Uiso 1.00 C104 C 0.31951 0.96524 0.29066 0.00000 Uiso 1.00 C105 C 0.23654 0.73702 0.37352 0.00000 Uiso 1.00 C106 C 0.24200 0.70464 0.41881 0.00000 Uiso 1.00 C107 C 0.36977 0.84905 0.52005 0.00000 Uiso 1.00 C108 C 0.41562 0.85881 0.50848 0.00000 Uiso 1.00 C109 C 0.51201 0.76619 0.35689 0.00000 Uiso 1.00 C110 C 0.50563 0.79964 0.31212 0.00000 Uiso 1.00 C111 C 0.37436 1.08238 0.24235 0.00000 Uiso 1.00 C112 C 0.32817 1.07262 0.25245 0.00000 Uiso 1.00 C113 C 0.27689 0.91214 0.31104 0.00000 Uiso 1.00 C114 C 0.30210 0.78536 0.47375 0.00000 Uiso 1.00 C115 C 0.46810 0.81798 0.43534 0.00000 Uiso 1.00 C116 C 0.44334 0.94393 0.27249 0.00000 Uiso 1.00 C117 C 0.23652 0.93036 0.28381 0.00000 Uiso 1.00 C118 C 0.24107 0.95108 0.23523 0.00000 Uiso 1.00 C119 C 0.20207 0.97028 0.21125 0.00000 Uiso 1.00 C120 C 0.15959 0.96869 0.23480 0.00000 Uiso 1.00 S121 S 0.11061 1.01782 0.20354 0.00000 Uiso 1.00 C122 C 0.15393 0.94959 0.28225 0.00000 Uiso 1.00 C123 C 0.19217 0.93073 0.30750 0.00000 Uiso 1.00 C124 C 0.27260 0.74488 0.51633 0.00000 Uiso 1.00 C125 C 0.22693 0.79631 0.52178 0.00000 Uiso 1.00 C126 C 0.19918 0.75964 0.56165 0.00000 Uiso 1.00 C127 C 0.21629 0.67738 0.59822 0.00000 Uiso 1.00 S128 S 0.18287 0.65405 0.65351 0.00000 Uiso 1.00 C129 C 0.26134 0.62595 0.59406 0.00000 Uiso 1.00 C130 C 0.28873 0.65810 0.55290 0.00000 Uiso 1.00 C131 C 0.50783 0.78952 0.46260 0.00000 Uiso 1.00 C132 C 0.50215 0.72272 0.50788 0.00000 Uiso 1.00 C133 C 0.53973 0.70256 0.53397 0.00000 Uiso 1.00 C134 C 0.58305 0.74552 0.51559 0.00000 Uiso 1.00 S135 S 0.63082 0.72430 0.55020 0.00000 Uiso 1.00 C136 C 0.58955 0.80639 0.47054 0.00000 Uiso 1.00 C137 C 0.55260 0.82925 0.44456 0.00000 Uiso 1.00 C138 C 0.47206 0.97048 0.22804 0.00000 Uiso 1.00 C139 C 0.45593 0.93667 0.18511 0.00000 Uiso 1.00 C140 C 0.48225 0.96476 0.14298 0.00000 Uiso 1.00 C141 C 0.52633 1.02262 0.14500 0.00000 Uiso 1.00 S142 S 0.56133 1.06357 0.09151 0.00000 Uiso 1.00 C143 C 0.54265 1.05595 0.18692 0.00000 Uiso 1.00 C144 C 0.51637 1.03071 0.22814 0.00000 Uiso 1.00 O145 O 0.16258 0.80214 0.66598 0.00000 Uiso 1.00 O146 O 0.14853 0.54024 0.64980 0.00000 Uiso 1.00 O147 O 0.21107 0.60750 0.68762 0.00000 Uiso 1.00 O148 O 0.11195 1.18072 0.19201 0.00000 Uiso 1.00 O149 O 0.11077 0.92628 0.16305 0.00000 Uiso 1.00 O150 O 0.07047 0.98629 0.23251 0.00000 Uiso 1.00 O151 O 0.60121 0.97250 0.09044 0.00000 Uiso 1.00 O152 O 0.53724 1.02179 0.05348 0.00000 Uiso 1.00 O153 O 0.57239 1.22619 0.08894 0.00000 Uiso 1.00 O154 O 0.62034 0.60963 0.58557 0.00000 Uiso 1.00 O155 O 0.66951 0.67388 0.52145 0.00000 Uiso 1.00 O156 O 0.63991 0.87166 0.57054 0.00000 Uiso 1.00 H157 H 0.32145 0.94893 0.39151 0.00000 Uiso 1.00 H158 H 0.37526 0.76560 0.41332 0.00000 Uiso 1.00 H159 H 0.43057 0.96440 0.37001 0.00000 Uiso 1.00 H160 H 0.36638 0.83631 0.32007 0.00000 Uiso 1.00 H161 H 0.21343 0.69762 0.35685 0.00000 Uiso 1.00 H162 H 0.22315 0.64143 0.43857 0.00000 Uiso 1.00 H163 H 0.35496 0.86190 0.54957 0.00000 Uiso 1.00 H164 H 0.43708 0.87964 0.52932 0.00000 Uiso 1.00 H165 H 0.53684 0.71250 0.36685 0.00000 Uiso 1.00 H166 H 0.52528 0.77310 0.28645 0.00000 Uiso 1.00 H167 H 0.38905 1.14631 0.21949 0.00000 Uiso 1.00 H168 H 0.30640 1.12631 0.23717 0.00000 Uiso 1.00 H169 H 0.26970 0.95198 0.21917 0.00000 Uiso 1.00 H170 H 0.20502 0.98413 0.17916 0.00000 Uiso 1.00 H171 H 0.12501 0.94917 0.29753 0.00000 Uiso 1.00 H172 H 0.18844 0.91848 0.33961 0.00000 Uiso 1.00 H173 H 0.21532 0.85560 0.49838 0.00000 Uiso 1.00 H174 H 0.16889 0.79024 0.56395 0.00000 Uiso 1.00 H175 H 0.27306 0.57119 0.61823 0.00000 Uiso 1.00 H176 H 0.31837 0.62071 0.54995 0.00000 Uiso 1.00 H177 H 0.47343 0.69191 0.52041 0.00000 Uiso 1.00 H178 H 0.53570 0.65995 0.56372 0.00000 Uiso 1.00 H179 H 0.61859 0.83156 0.45785 0.00000 Uiso 1.00 H180 H 0.55727 0.87124 0.41478 0.00000 Uiso 1.00 H181 H 0.42697 0.89464 0.18438 0.00000 Uiso 1.00 H182 H 0.47058 0.94560 0.11464 0.00000 Uiso 1.00 H183 H 0.57188 1.09607 0.18765 0.00000 Uiso 1.00 H184 H 0.52817 1.05381 0.25620 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type N1 C5 1.380 . A N1 C6 1.391 . A N1 H65 0.951 . S N2 C7 1.392 . A N2 C8 1.411 . A N2 H66 0.972 . S N3 C9 1.385 . A N3 C10 1.397 . A N3 H67 0.811 . S N4 C11 1.387 . A N4 C12 1.381 . A N4 H68 0.860 . S C5 C13 1.420 . A C5 C21 1.419 . S C6 C14 1.446 . A C6 C22 1.420 . S C7 C15 1.439 . S C7 C22 1.418 . S C8 C16 1.415 . S C8 C23 1.399 . D C9 C17 1.412 . A C9 C23 1.426 . S C10 C18 1.444 . A C10 C24 1.394 . S C11 C19 1.438 . A C11 C24 1.417 . S C12 C20 1.432 . A C12 C21 1.417 . S C13 C14 1.360 . A C13 H69 0.931 . S C14 H70 0.929 . S C15 C16 1.372 . D C15 H71 0.930 . S C16 H72 0.930 . S C17 C18 1.353 . A C17 H73 0.931 . S C18 H74 0.930 . S C19 C20 1.376 . A C19 H75 0.929 . S C20 H76 0.929 . S C21 C25 1.496 . S C22 C32 1.486 . S C23 C39 1.492 . S C24 C46 1.494 . S C25 C26 1.409 . A C25 C31 1.426 . A C26 C27 1.407 . A C26 H77 0.930 . S C27 C28 1.378 . A C27 H78 0.930 . S C28 S29 1.822 . S C28 C30 1.374 . A S29 O56 1.408 . D S29 O57 1.399 . D S29 O58 1.418 . S C30 C31 1.408 . A C30 H79 0.929 . S C31 H80 0.931 . S C32 C33 1.416 . A C32 C38 1.403 . A C33 C34 1.390 . A C33 H81 0.928 . S C34 C35 1.395 . A C34 H82 0.930 . S C35 S36 1.816 . S C35 C37 1.397 . A S36 O53 1.414 . D S36 O54 1.407 . D S36 O55 1.402 . S C37 C38 1.406 . A C37 H83 0.929 . S C38 H84 0.928 . S C39 C40 1.421 . A C39 C45 1.421 . A C40 C41 1.406 . A C40 H85 0.931 . S C41 C42 1.392 . A C41 H86 0.931 . S C42 S43 1.811 . S C42 C44 1.397 . A S43 O62 1.421 . D S43 O63 1.418 . D S43 O64 1.408 . S C44 C45 1.393 . A C44 H87 0.928 . S C45 H88 0.929 . S C46 C47 1.398 . A C46 C52 1.409 . A C47 C48 1.408 . A C47 H89 0.929 . S C48 C49 1.398 . A C48 H90 0.930 . S C49 S50 1.817 . S C49 C51 1.372 . A S50 O59 1.406 . D S50 O60 1.408 . D S50 O61 1.406 . S C51 C52 1.379 . A C51 H91 0.931 . S C52 H92 0.930 . S N93 C97 1.380 . A N93 C98 1.390 . A N93 H157 0.950 . S N94 C99 1.391 . A N94 C100 1.410 . A N94 H158 0.974 . S N95 C101 1.387 . A N95 C102 1.395 . A N95 H159 0.812 . S N96 C103 1.386 . A N96 C104 1.381 . A N96 H160 0.861 . S C97 C105 1.422 . A C97 C113 1.418 . S C98 C106 1.446 . A C98 C114 1.422 . S C99 C107 1.439 . S C99 C114 1.417 . S C100 C108 1.417 . S C100 C115 1.398 . D C101 C109 1.412 . A C101 C115 1.427 . S C102 C110 1.444 . A C102 C116 1.395 . S C103 C111 1.438 . A C103 C116 1.418 . S C104 C112 1.432 . A C104 C113 1.417 . S C105 C106 1.360 . A C105 H161 0.931 . S C106 H162 0.929 . S C107 C108 1.372 . D C107 H163 0.931 . S C108 H164 0.929 . S C109 C110 1.353 . A C109 H165 0.929 . S C110 H166 0.929 . S C111 C112 1.376 . A C111 H167 0.929 . S C112 H168 0.929 . S C113 C117 1.495 . S C114 C124 1.485 . S C115 C131 1.491 . S C116 C138 1.494 . S C117 C118 1.410 . A C117 C123 1.427 . A C118 C119 1.407 . A C118 H169 0.930 . S C119 C120 1.377 . A C119 H170 0.931 . S C120 S121 1.821 . S C120 C122 1.376 . A S121 O148 1.408 . D S121 O149 1.400 . D S121 O150 1.418 . S C122 C123 1.408 . A C122 H171 0.928 . S C123 H172 0.931 . S C124 C125 1.415 . A C124 C130 1.402 . A C125 C126 1.390 . A C125 H173 0.930 . S C126 C127 1.395 . A C126 H174 0.930 . S C127 S128 1.815 . S C127 C129 1.397 . A S128 O145 1.414 . D S128 O146 1.406 . D S128 O147 1.402 . S C129 C130 1.406 . A C129 H175 0.929 . S C130 H176 0.929 . S C131 C132 1.420 . A C131 C137 1.421 . A C132 C133 1.408 . A C132 H177 0.931 . S C133 C134 1.392 . A C133 H178 0.930 . S C134 S135 1.811 . S C134 C136 1.396 . A S135 O154 1.419 . D S135 O155 1.420 . D S135 O156 1.407 . S C136 C137 1.393 . A C136 H179 0.929 . S C137 H180 0.929 . S C138 C139 1.397 . A C138 C144 1.406 . A C139 C140 1.407 . A C139 H181 0.929 . S C140 C141 1.398 . A C140 H182 0.930 . S C141 S142 1.817 . S C141 C143 1.372 . A S142 O151 1.405 . D S142 O152 1.406 . D S142 O153 1.405 . S C143 C144 1.381 . A C143 H183 0.930 . S C144 H184 0.931 . S