#------------------------------------------------------------------------------ #$Date: 2018-04-23 15:18:36 +0300 (Mon, 23 Apr 2018) $ #$Revision: 207438 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230543.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7230543 loop_ _publ_author_name 'da Silva, Cameron Capeletti' 'Valdo, Ana Karoline Silva Medanha' 'do Nascimento Neto, Jos\'e Ant\^onio' 'Ribeiro, Leandro' 'Sarotti, Ariel Marcelo' 'Martins, Felipe' _publ_section_title ; Why lamivudine assembles into double-stranded helices in crystals? Salt heterosynthon versus base-pairing homosynthon ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C8CE00100F _journal_year 2018 _chemical_absolute_configuration rmad _chemical_formula_moiety '2(C8 H12 N3 O3 S), 2(C8 H11 N3 O3 S), 2(C2 F3 O2), H2 O' _chemical_formula_sum 'C36 H48 F6 N12 O17 S4' _chemical_formula_weight 1163.10 _chemical_name_common 'lamivudine duplex V' _chemical_name_systematic ; ? ; _space_group_crystal_system trigonal _space_group_IT_number 145 _space_group_name_Hall 'P 32' _space_group_name_H-M_alt 'P 32' _symmetry_space_group_name_Hall 'P 32' _symmetry_space_group_name_H-M 'P 32' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014 _audit_update_record ; 2017-10-14 deposited with the CCDC. 2018-04-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 29.3603(5) _cell_length_b 29.3603(5) _cell_length_c 20.4187(4) _cell_measurement_reflns_used 9947 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.88 _cell_measurement_theta_min 2.43 _cell_volume 15243.3(5) _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_unetI/netI 0.0729 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 115389 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.376 _diffrn_reflns_theta_min 1.387 _exptl_absorpt_coefficient_mu 0.289 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_correction_T_min 0.771 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Blessing, R. H. (1995) Acta Cryst., A51, 33-38' _exptl_crystal_density_diffrn 1.520 _exptl_crystal_description rectangular _exptl_crystal_F_000 7224 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.661 _refine_diff_density_min -0.302 _refine_diff_density_rms 0.072 _refine_ls_abs_structure_details ; Flack x determined using 6726 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2756 _refine_ls_number_reflns 29358 _refine_ls_number_restraints 2692 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0922 _refine_ls_R_factor_gt 0.0649 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1197P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1625 _refine_ls_wR_factor_ref 0.1863 _reflns_Friedel_coverage 0.998 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 21654 _reflns_number_total 29358 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8ce00100f2.cif _cod_data_source_block shelxl _cod_original_cell_volume 15243.3(7) _cod_database_code 7230543 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL CAM11_3 in P3(2) CELL 0.71073 29.3603 29.3603 20.4187 90.000 90.000 120.000 ZERR 3.00 0.0005 0.0005 0.0004 0.000 0.000 0.000 LATT -1 SYMM - Y, X - Y, 2/3 + Z SYMM - X + Y, - X, 1/3 + Z SFAC C H N O F S UNIT 426 429 120 144 45 48 MERG 2 TWIN 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 2 simu delu DFIX 1.500 0.020 C1XA C2XA DFIX 1.328 C2XA F1XA C2XA F2XA C2XA F3XA DFIX 2.125 F1XA F2XA F1XA F3XA F2XA F3XA DFIX 1.500 0.020 C1XB C2XB DFIX 1.328 C2XB F1XB C2XB F2XB C2XB F3XB DFIX 2.125 F1XB F2XB F1XB F3XB F2XB F3XB DFIX 1.500 0.020 C1XC C2XC DFIX 1.328 C2XC F1XC C2XC F2XC C2XC F3XC DFIX 2.125 F1XC F2XC F1XC F3XC F2XC F3XC DFIX 1.500 0.020 C1XD C2XD DFIX 1.328 C2XD F1XD C2XD F2XD C2XD F3XD DFIX 2.125 F1XD F2XD F1XD F3XD F2XD F3XD DFIX 1.500 0.020 C1XE C2XE DFIX 1.328 C2XE F1XE C2XE F2XE C2XE F3XE DFIX 2.125 F1XE F2XE F1XE F3XE F2XE F3XE DFIX 1.500 0.020 C1XF C2XF DFIX 1.328 C2XF F1XF C2XF F2XF C2XF F3XF DFIX 2.125 F1XF F2XF F1XF F3XF F2XF F3XF DFIX 1.500 0.020 C1XG C2XG DFIX 1.328 C2XG F1XG C2XG F2XG C2XG F3XG DFIX 2.125 F1XG F2XG F1XG F3XG F2XG F3XG DFIX 1.500 0.020 C1XH C2XH DFIX 1.328 C2XH F1XH C2XH F2XH C2XH F3XH DFIX 2.125 F1XH F2XH F1XH F3XH F2XH F3XH DFIX 1.400 0.020 C5'D O5'D DFIX 1.400 0.020 C5'D O5D DFIX 1.400 0.020 C5'H O5'8 DFIX 1.400 0.020 C5'H O5H DFIX 1.500 0.020 C4'P C5'P DFIX 1.400 0.020 C5'P O5'P FMAP 2 PLAN 30 ACTA 50.00 BOND $H CONF L.S. 8 TEMP 23.00 WGHT 0.119700 BASF 0.28318 FVAR 0.01611 S3'K 6 0.312586 0.263040 0.594863 11.00000 0.07340 0.09354 = 0.07142 0.00095 -0.00461 0.05471 S3'A 6 0.327850 0.119798 0.551057 11.00000 0.05348 0.05148 = 0.05959 -0.00067 -0.00552 0.02101 S3'J 6 0.082027 0.115169 0.582253 11.00000 0.08811 0.04358 = 0.12875 -0.00219 0.03477 0.02963 S3'O 6 0.771339 0.596381 0.265331 11.00000 0.05423 0.04861 = 0.06932 -0.00862 -0.00786 0.02671 S3'L 6 0.048774 0.478296 0.603593 11.00000 0.04532 0.05771 = 0.05161 -0.00457 -0.00693 0.02698 S3'H 6 0.268513 0.094417 0.265328 11.00000 0.05457 0.04754 = 0.06554 -0.00380 -0.00863 0.02738 PART 1 S3'P 6 0.501031 0.091006 0.240327 10.50000 0.02975 0.02448 = 0.07301 -0.00096 0.00853 -0.00105 PART 0 S3'N 6 0.552013 0.096481 0.575026 11.00000 0.04319 0.04490 = 0.04872 -0.00398 0.00284 0.01766 S3'D 6 0.020273 0.070598 0.263392 11.00000 0.05671 0.07315 = 0.08701 0.02391 0.00551 0.03097 S3'I 6 0.320933 0.617259 0.563166 11.00000 0.06472 0.05616 = 0.07194 0.00848 -0.00931 0.03035 PART 1 S3'C 6 0.239304 0.552322 0.267698 10.50000 0.03903 0.04006 = 0.06865 -0.00085 -0.00426 0.01106 PART 0 S3'G 6 0.000939 0.594307 0.237570 11.00000 0.05056 0.04229 = 0.08665 -0.00414 0.02519 0.00850 S3'B 6 0.383375 0.471528 0.263114 11.00000 0.05030 0.06118 = 0.10912 0.02545 -0.00410 0.01262 S3'F 6 0.302837 0.205350 0.913281 11.00000 0.09469 0.11113 = 0.15179 0.05244 0.05661 0.07835 S3'E 6 0.554734 0.598900 0.557458 11.00000 0.05930 0.04862 = 0.05973 -0.00171 0.00240 0.02381 O2A 4 0.184918 -0.027090 0.658451 11.00000 0.03019 0.04752 = 0.08591 0.00721 0.00377 0.01564 N4J 3 0.078259 0.373641 0.665639 11.00000 0.04708 0.05087 = 0.07144 -0.00325 -0.00087 0.02530 AFIX 93 H4J1 2 0.105906 0.404227 0.668421 11.00000 -1.20000 H4J2 2 0.047606 0.370689 0.665033 11.00000 -1.20000 AFIX 0 O2XD 4 0.404256 0.566312 -0.013954 11.00000 0.05556 0.07014 = 0.07110 0.01980 0.00398 0.00151 N4P 3 0.770556 0.347595 0.172911 11.00000 0.04466 0.04717 = 0.06887 -0.00273 -0.00522 0.02248 AFIX 93 H4P1 2 0.772537 0.377818 0.171865 11.00000 -1.20000 H4P2 2 0.798804 0.345624 0.173875 11.00000 -1.20000 AFIX 0 O1'P 4 0.578069 0.126505 0.155858 11.00000 0.08706 0.04091 = 0.06921 -0.00495 0.01577 0.02304 O2P 4 0.591211 0.266410 0.170228 11.00000 0.03774 0.05004 = 0.11101 0.00219 0.00606 0.02471 N4D 3 0.211673 0.307130 0.151400 11.00000 0.03509 0.04038 = 0.07036 0.00709 0.00388 0.01790 AFIX 93 H4D1 2 0.211539 0.336348 0.152200 11.00000 -1.20000 H4D2 2 0.240968 0.307266 0.148600 11.00000 -1.20000 AFIX 0 N4G 3 0.271295 0.849082 0.156846 11.00000 0.04184 0.03620 = 0.07667 -0.00064 0.00703 0.01650 AFIX 93 H4G1 2 0.274218 0.879483 0.151444 11.00000 -1.20000 H4G2 2 0.299010 0.846237 0.159295 11.00000 -1.20000 AFIX 0 O2G 4 0.090799 0.767351 0.158863 11.00000 0.04004 0.03458 = 0.09970 0.00249 0.00974 0.02155 F2XF 5 0.578239 0.070586 0.400711 11.00000 0.09989 0.05230 = 0.12522 -0.00811 0.03929 0.01055 F1XF 5 0.604089 0.150452 0.420616 11.00000 0.11729 0.06407 = 0.12032 0.00569 0.05817 0.04669 F3XF 5 0.643665 0.113274 0.463737 11.00000 0.13249 0.15073 = 0.06111 0.01108 0.01584 0.06042 O2XF 4 0.662762 0.097245 0.325560 11.00000 0.13450 0.06097 = 0.08222 0.01554 0.04051 0.05830 O1'K 4 0.316402 0.280878 0.469521 11.00000 0.06912 0.08611 = 0.05695 -0.00846 -0.00859 0.05397 O2XA 4 0.462561 0.648425 0.504341 11.00000 0.08556 0.08248 = 0.17283 -0.06195 -0.01521 0.04757 N4A 3 0.276588 -0.115530 0.664978 11.00000 0.03442 0.04338 = 0.05422 0.00748 0.00511 0.01262 AFIX 93 H4A1 2 0.247313 -0.144835 0.665298 11.00000 -1.20000 H4A2 2 0.305887 -0.115477 0.666471 11.00000 -1.20000 AFIX 0 F2XA 5 0.452709 0.540777 0.433109 11.00000 0.20129 0.07980 = 0.10659 -0.00881 0.00619 0.08614 N3A 3 0.231399 -0.069863 0.659842 11.00000 0.03046 0.04186 = 0.03547 -0.00177 0.00328 0.01278 AFIX 43 H3A 2 0.202642 -0.099648 0.658934 11.00000 -1.20000 AFIX 0 O1W 4 0.208535 0.008684 0.815423 11.00000 0.09514 0.07584 = 0.09267 -0.00333 -0.01280 0.05698 AFIX 3 H11W 2 0.228993 0.019886 0.848360 11.00000 -1.50000 H21W 2 0.189705 0.023276 0.816279 11.00000 -1.50000 AFIX 0 C5A 1 0.324077 -0.021102 0.659595 11.00000 0.02607 0.04190 = 0.05484 0.01176 0.00752 0.01544 AFIX 43 H5A 2 0.356494 -0.019553 0.658848 11.00000 -1.20000 AFIX 0 O2W 4 0.101409 0.481622 0.329610 11.00000 0.06324 0.04966 = 0.09233 0.00544 0.00815 0.02938 AFIX 3 H12W 2 0.076064 0.476052 0.304366 11.00000 -1.50000 H22W 2 0.129864 0.500627 0.309026 11.00000 -1.50000 AFIX 0 O1'J 4 0.052479 0.154748 0.676504 11.00000 0.08767 0.04237 = 0.06566 0.00119 0.00665 0.02159 O5'G 4 0.081097 0.533651 0.145867 11.00000 0.07233 0.05488 = 0.09975 0.00216 0.00633 0.04045 AFIX 83 H5'G 2 0.111531 0.546332 0.158640 11.00000 -1.50000 AFIX 0 C5J 1 0.035429 0.280128 0.656596 11.00000 0.03773 0.05369 = 0.06388 -0.00840 -0.00814 0.01883 AFIX 43 H5J 2 0.002315 0.277022 0.656887 11.00000 -1.20000 AFIX 0 F1XA 5 0.424643 0.582240 0.378757 11.00000 0.30036 0.20973 = 0.08702 -0.05435 -0.09116 0.16594 O2J 4 0.177439 0.293995 0.657446 11.00000 0.03999 0.03464 = 0.12648 -0.00681 -0.01952 0.01297 O2O 4 0.758850 0.440604 0.179125 11.00000 0.03647 0.04529 = 0.07834 -0.00432 -0.00649 0.02492 O4W 4 0.378334 0.395186 0.675585 11.00000 0.04442 0.05965 = 0.15480 -0.01793 -0.01402 0.03148 AFIX 3 H14W 2 0.376707 0.365505 0.678059 11.00000 -1.50000 H24W 2 0.410226 0.418294 0.668469 11.00000 -1.50000 AFIX 0 O1'M 4 0.434674 0.252082 0.358434 11.00000 0.03573 0.11947 = 0.07491 -0.01996 -0.00802 0.03490 O3W 4 0.491593 0.368851 0.174746 11.00000 0.04991 0.13430 = 0.15659 0.04302 0.01660 0.05054 AFIX 3 H13W 2 0.519953 0.390989 0.206234 11.00000 -1.50000 H23W 2 0.456354 0.337390 0.181635 11.00000 -1.50000 AFIX 0 N4M 3 0.654450 0.448736 0.341434 11.00000 0.06590 0.05357 = 0.08906 -0.00835 -0.01363 0.03699 AFIX 93 H4M1 2 0.685006 0.451576 0.343937 11.00000 -1.20000 H4M2 2 0.651654 0.476502 0.339658 11.00000 -1.20000 AFIX 0 F1XC 5 0.481023 0.140674 0.395464 11.00000 0.28888 0.10820 = 0.09102 0.01562 0.03097 -0.01406 O2M 4 0.575740 0.268970 0.342593 11.00000 0.04484 0.04985 = 0.09642 -0.00809 -0.00779 0.02501 O2L 4 0.186794 0.470366 0.494402 11.00000 0.03298 0.04825 = 0.09663 -0.00350 0.00326 0.01797 F3XA 5 0.502199 0.619592 0.409657 11.00000 0.19448 0.09261 = 0.12379 0.01560 0.07221 0.04313 N4F 3 0.041786 0.203933 0.999977 11.00000 0.03988 0.03603 = 0.08518 -0.00762 -0.00065 0.01445 AFIX 93 H4F1 2 0.040667 0.232526 1.003827 11.00000 -1.20000 H4F2 2 0.013120 0.174054 1.000062 11.00000 -1.20000 AFIX 0 N3F 3 0.130548 0.251749 0.993937 11.00000 0.04181 0.04036 = 0.04904 -0.00758 0.00080 0.02665 O2F 4 0.219314 0.297402 0.987795 11.00000 0.04657 0.04522 = 0.09809 0.00131 0.01188 0.02746 O2H 4 0.261043 -0.054862 0.163355 11.00000 0.04184 0.04230 = 0.07797 -0.01107 -0.01123 0.02508 O1XD 4 0.321395 0.500194 -0.013710 11.00000 0.05147 0.07391 = 0.09555 0.01888 -0.01507 0.00371 C5P 1 0.720731 0.254308 0.176807 11.00000 0.06341 0.04132 = 0.05962 -0.00144 0.00066 0.03220 AFIX 43 H5P 2 0.750785 0.251300 0.177966 11.00000 -1.20000 AFIX 0 O5'N 4 0.440164 0.009527 0.615192 11.00000 0.04881 0.05138 = 0.08415 0.00082 0.00611 0.01868 AFIX 3 H5'N 2 0.435914 0.026745 0.583881 11.00000 -1.50000 AFIX 0 O2N 4 0.690323 0.245359 0.675138 11.00000 0.03452 0.03818 = 0.09184 -0.01289 -0.00559 0.02131 C5D 1 0.166127 0.213955 0.152260 11.00000 0.04923 0.04128 = 0.06629 0.00419 0.01590 0.02843 AFIX 43 H5D 2 0.197011 0.212558 0.149245 11.00000 -1.20000 AFIX 0 O2D 4 0.031866 0.219514 0.164391 11.00000 0.03701 0.04899 = 0.07866 0.00580 0.00498 0.02665 O5'I 4 0.422212 0.633671 0.642751 11.00000 0.04607 0.06720 = 0.07397 -0.00416 -0.00495 0.02962 AFIX 83 H5'I 2 0.413968 0.619225 0.606876 11.00000 -1.50000 AFIX 0 O2I 4 0.185186 0.470592 0.661865 11.00000 0.03476 0.04686 = 0.08291 0.01051 0.00063 0.01971 O2C 4 0.205931 0.395464 0.160812 11.00000 0.04509 0.03803 = 0.10126 -0.00622 -0.00460 0.02380 C5G 1 0.221496 0.755806 0.168021 11.00000 0.04870 0.04127 = 0.05644 0.00541 0.00584 0.02699 AFIX 43 H5G 2 0.251953 0.753523 0.169407 11.00000 -1.20000 AFIX 0 C6G 1 0.173640 0.713390 0.171912 11.00000 0.04403 0.03168 = 0.05508 0.00741 0.00352 0.01823 AFIX 43 H6G 2 0.170826 0.680608 0.177091 11.00000 -1.20000 AFIX 0 O2B 4 0.204316 0.383667 0.330040 11.00000 0.04718 0.05010 = 0.10005 -0.00953 -0.00153 0.02683 O5'E 4 0.448029 0.505192 0.687493 11.00000 0.06099 0.04668 = 0.09168 0.01106 0.00770 0.01535 AFIX 83 H5'E 2 0.460511 0.518851 0.722953 11.00000 -1.50000 AFIX 0 O2E 4 0.690178 0.743483 0.663286 11.00000 0.03893 0.03595 = 0.07957 0.00187 -0.00359 0.02097 O1XF 4 0.684094 0.180095 0.338125 11.00000 0.08545 0.05201 = 0.12138 0.02456 0.04442 0.03889 N4K 3 0.289816 0.475327 0.503965 11.00000 0.04784 0.05891 = 0.08165 0.00474 0.00168 0.02857 AFIX 93 H4K1 2 0.261664 0.477412 0.501729 11.00000 -1.20000 H4K2 2 0.319920 0.503434 0.507992 11.00000 -1.20000 AFIX 0 O2K 4 0.191034 0.296946 0.486883 11.00000 0.04723 0.05760 = 0.09630 -0.00659 -0.01463 0.02757 N4O 3 0.579792 0.353193 0.173747 11.00000 0.03114 0.04872 = 0.07271 -0.00047 0.00260 0.02217 AFIX 93 H4O1 2 0.579963 0.323990 0.174238 11.00000 -1.20000 H4O2 2 0.550421 0.353019 0.172809 11.00000 -1.20000 AFIX 0 N3O 3 0.670008 0.397781 0.175899 11.00000 0.03444 0.03880 = 0.05178 0.00164 0.00084 0.02408 AFIX 43 H3O 2 0.668775 0.367893 0.176154 11.00000 -1.20000 AFIX 0 N1O 3 0.719419 0.489973 0.173604 11.00000 0.03542 0.03376 = 0.05342 -0.00551 -0.00352 0.01729 C1'O 1 0.770895 0.538411 0.169670 11.00000 0.03560 0.04205 = 0.07487 -0.00217 0.00214 0.01754 AFIX 13 H1'O 2 0.793856 0.531555 0.141548 11.00000 -1.20000 AFIX 0 O1'O 4 0.764507 0.577639 0.140727 11.00000 0.06297 0.04781 = 0.06088 0.00187 0.00429 0.03272 O5'M 4 0.372558 0.289372 0.301425 11.00000 0.11325 0.11249 = 0.16688 0.03543 0.00393 0.07777 AFIX 83 H5'M 2 0.381775 0.290165 0.263334 11.00000 -1.50000 AFIX 0 N4L 3 0.095291 0.290383 0.488202 11.00000 0.04522 0.04290 = 0.06187 -0.00389 -0.00688 0.02448 AFIX 93 H4L1 2 0.124721 0.290675 0.487341 11.00000 -1.20000 H4L2 2 0.066140 0.260968 0.487232 11.00000 -1.20000 AFIX 0 N1L 3 0.096644 0.429279 0.495498 11.00000 0.03434 0.04272 = 0.05771 -0.00782 -0.00659 0.02090 C5'L 1 -0.036075 0.446753 0.516741 11.00000 0.03606 0.09991 = 0.07923 -0.02190 -0.01264 0.03364 AFIX 23 H5L1 2 -0.047521 0.454265 0.475614 11.00000 -1.20000 H5L2 2 -0.043060 0.410794 0.515416 11.00000 -1.20000 AFIX 0 N3L 3 0.140734 0.380986 0.492516 11.00000 0.02497 0.05029 = 0.05070 -0.00024 0.00047 0.02220 AFIX 43 H3L 2 0.169553 0.380080 0.491511 11.00000 -1.20000 AFIX 0 C5F 1 0.087581 0.156763 0.985941 11.00000 0.05242 0.04266 = 0.06996 0.00105 0.01211 0.02370 AFIX 43 H5F 2 0.056864 0.124222 0.984982 11.00000 -1.20000 AFIX 0 C4P 1 0.724302 0.304368 0.173036 11.00000 0.04458 0.04831 = 0.04610 0.00731 0.00397 0.02716 N3P 3 0.680296 0.308287 0.171502 11.00000 0.03947 0.03721 = 0.05717 0.00159 0.00386 0.02175 N1N 3 0.601724 0.197343 0.675868 11.00000 0.03184 0.03668 = 0.05054 0.00207 0.00296 0.01884 N3N 3 0.644463 0.288525 0.675895 11.00000 0.02324 0.02976 = 0.05517 0.00191 0.00841 0.01149 AFIX 43 H3N 2 0.673355 0.318198 0.675509 11.00000 -1.20000 AFIX 0 N4N 3 0.598528 0.333301 0.679638 11.00000 0.04344 0.03977 = 0.08008 -0.00218 -0.00167 0.02402 AFIX 93 H4N1 2 0.627855 0.362507 0.681369 11.00000 -1.20000 H4N2 2 0.569283 0.333391 0.679994 11.00000 -1.20000 AFIX 0 C2'N 1 0.615713 0.132452 0.611552 11.00000 0.03209 0.03245 = 0.06352 -0.00170 0.00076 0.01340 AFIX 23 H2'1 2 0.631744 0.110670 0.616289 11.00000 -1.20000 H2'2 2 0.638765 0.163298 0.585843 11.00000 -1.20000 AFIX 0 C6D 1 0.117306 0.168787 0.154766 11.00000 0.04421 0.04910 = 0.06739 0.00958 0.00207 0.03161 AFIX 43 H6D 2 0.115456 0.136248 0.153103 11.00000 -1.20000 AFIX 0 N4I 3 0.276573 0.382352 0.669163 11.00000 0.03509 0.03668 = 0.06397 0.00710 0.00457 0.01583 AFIX 93 H4I1 2 0.247193 0.353248 0.666735 11.00000 -1.20000 H4I2 2 0.305643 0.382012 0.671592 11.00000 -1.20000 AFIX 0 N3I 3 0.230923 0.426766 0.665307 11.00000 0.03271 0.03080 = 0.05476 -0.00143 0.00419 0.01165 AFIX 43 H3I 2 0.202191 0.396973 0.663978 11.00000 -1.20000 AFIX 0 N1I 3 0.274269 0.518747 0.665159 11.00000 0.03270 0.02861 = 0.06943 -0.00092 -0.00045 0.01463 N4C 3 0.027267 0.320898 0.161078 11.00000 0.05855 0.06478 = 0.06711 -0.00092 0.00288 0.04238 AFIX 93 H4C1 2 0.023958 0.290208 0.157368 11.00000 -1.20000 H4C2 2 -0.000229 0.324153 0.163042 11.00000 -1.20000 AFIX 0 N3C 3 0.115702 0.356152 0.160562 11.00000 0.05306 0.04519 = 0.05087 -0.00347 0.00187 0.03490 N1C 3 0.171386 0.448683 0.167961 11.00000 0.05840 0.03734 = 0.05756 -0.00655 -0.00720 0.02937 O1'C 4 0.226191 0.537888 0.142032 11.00000 0.06685 0.04818 = 0.05869 0.00053 0.00059 0.02739 O1'G 4 0.080412 0.627378 0.154435 11.00000 0.05194 0.02803 = 0.06454 -0.00315 0.01666 0.01103 C2'G 1 0.055025 0.661219 0.241289 11.00000 0.06051 0.03786 = 0.07437 -0.00978 0.02262 0.01040 AFIX 23 H2'3 2 0.043082 0.685366 0.253937 11.00000 -1.20000 H2'4 2 0.081848 0.664502 0.271768 11.00000 -1.20000 AFIX 0 N4B 3 0.123049 0.204809 0.321769 11.00000 0.05098 0.04402 = 0.08547 0.01232 0.01157 0.02553 AFIX 93 H4B1 2 0.092915 0.202993 0.323427 11.00000 -1.20000 H4B2 2 0.124833 0.176477 0.319980 11.00000 -1.20000 AFIX 0 N3B 3 0.162634 0.294291 0.324772 11.00000 0.03902 0.04708 = 0.06515 0.00663 0.00361 0.02559 N1B 3 0.254671 0.345461 0.320914 11.00000 0.03894 0.04589 = 0.06214 0.01275 0.00649 0.02470 C2'F 1 0.252450 0.221046 0.910499 11.00000 0.08704 0.10436 = 0.11077 0.03610 0.04226 0.07873 AFIX 23 H2'5 2 0.266010 0.257036 0.896094 11.00000 -1.20000 H2'6 2 0.224696 0.197695 0.880889 11.00000 -1.20000 AFIX 0 C4'F 1 0.272089 0.163398 0.983177 11.00000 0.05255 0.06339 = 0.10144 0.00242 0.00824 0.04073 AFIX 13 H4'F 2 0.297124 0.178792 1.019434 11.00000 -1.20000 AFIX 0 C5'F 1 0.257368 0.107263 0.980168 11.00000 0.07899 0.06843 = 0.08323 0.01727 0.01925 0.04645 AFIX 23 H5F1 2 0.289116 0.104857 0.978446 11.00000 -1.20000 H5F2 2 0.238546 0.089785 1.019827 11.00000 -1.20000 AFIX 0 N1E 3 0.601095 0.697014 0.662557 11.00000 0.02827 0.02882 = 0.05829 -0.00420 -0.00090 0.01439 N4E 3 0.603920 0.837234 0.662723 11.00000 0.04386 0.04808 = 0.06851 -0.00381 -0.00001 0.03376 AFIX 93 H4E1 2 0.634229 0.865388 0.662934 11.00000 -1.20000 H4E2 2 0.575765 0.839388 0.662939 11.00000 -1.20000 AFIX 0 N3E 3 0.646255 0.789193 0.661746 11.00000 0.02681 0.03408 = 0.04951 0.00272 0.00153 0.01533 AFIX 43 H3E 2 0.675357 0.818658 0.660901 11.00000 -1.20000 AFIX 0 N1K 3 0.278342 0.332566 0.495777 11.00000 0.03974 0.05786 = 0.06198 -0.00549 -0.00400 0.03043 N3K 3 0.239486 0.386179 0.494961 11.00000 0.03710 0.05083 = 0.05858 0.00323 -0.00707 0.02400 O2XC 4 0.410209 0.055089 0.518668 11.00000 0.06758 0.05201 = 0.09001 0.01470 0.00802 0.01478 C4A 1 0.276552 -0.070671 0.662198 11.00000 0.03054 0.05087 = 0.03574 0.00246 -0.00022 0.01954 C2A 1 0.227360 -0.025457 0.658764 11.00000 0.03388 0.04021 = 0.04308 0.00697 0.00806 0.01439 N1A 3 0.274656 0.021607 0.657151 11.00000 0.02702 0.03518 = 0.04878 -0.00249 0.00203 0.00770 C1'A 1 0.271332 0.071653 0.653630 11.00000 0.03538 0.03922 = 0.06578 -0.00942 -0.00343 0.01713 AFIX 13 H1'A 2 0.241951 0.067616 0.680653 11.00000 -1.20000 AFIX 0 O1'A 4 0.317745 0.112027 0.677915 11.00000 0.04846 0.03878 = 0.05566 -0.01028 0.00231 0.01714 C4'A 1 0.348501 0.151891 0.629612 11.00000 0.05129 0.03091 = 0.07048 -0.00694 -0.00841 0.02202 AFIX 13 H4'A 2 0.339152 0.179557 0.631971 11.00000 -1.20000 AFIX 0 C5'A 1 0.404863 0.175340 0.645320 11.00000 0.04752 0.04441 = 0.06932 -0.00544 -0.00657 0.01317 AFIX 23 H5A2 2 0.424946 0.203282 0.614194 11.00000 -1.20000 H5A1 2 0.411019 0.191161 0.688474 11.00000 -1.20000 AFIX 0 O5'A 4 0.424437 0.139107 0.644405 11.00000 0.05182 0.05099 = 0.06487 0.00464 -0.00527 0.02645 AFIX 83 H5'A 2 0.420413 0.126242 0.607743 11.00000 -1.50000 AFIX 0 C2'A 1 0.263882 0.084250 0.583599 11.00000 0.04121 0.03907 = 0.08579 -0.00923 -0.01127 0.01678 AFIX 23 H2'7 2 0.246788 0.105232 0.582760 11.00000 -1.20000 H2'8 2 0.242737 0.052225 0.558862 11.00000 -1.20000 AFIX 0 C6A 1 0.321519 0.022695 0.658255 11.00000 0.02496 0.03605 = 0.05452 -0.00009 0.00546 0.01024 AFIX 43 H6A 2 0.352542 0.054985 0.658063 11.00000 -1.20000 AFIX 0 O5'J 4 -0.037080 0.079340 0.607541 11.00000 0.07242 0.13544 = 0.11294 -0.02144 0.00203 0.05166 AFIX 3 H5'J 2 -0.020744 0.080798 0.564198 11.00000 -1.50000 AFIX 0 C5'J 1 -0.012266 0.067457 0.653728 11.00000 0.06671 0.05154 = 0.10601 -0.00376 0.01126 0.02684 AFIX 23 H5J2 2 -0.016333 0.033325 0.643686 11.00000 -1.20000 H5J1 2 -0.029334 0.064476 0.695457 11.00000 -1.20000 AFIX 0 C4'J 1 0.045281 0.106421 0.660815 11.00000 0.05781 0.04463 = 0.09868 0.00272 0.01354 0.01781 AFIX 13 H4'J 2 0.060274 0.094684 0.695313 11.00000 -1.20000 AFIX 0 C1'J 1 0.095854 0.196823 0.645623 11.00000 0.05553 0.04134 = 0.07103 -0.00438 -0.01223 0.01654 AFIX 13 H1'J 2 0.128577 0.203160 0.666486 11.00000 -1.20000 AFIX 0 N1'J 3 0.089492 0.242637 0.653398 11.00000 0.04357 0.03367 = 0.06887 -0.00962 -0.01228 0.01400 C6J 1 0.041623 0.238587 0.650978 11.00000 0.03575 0.04611 = 0.06399 -0.00889 -0.00607 0.00501 AFIX 43 H6J 2 0.012070 0.205587 0.645184 11.00000 -1.20000 AFIX 0 C4J 1 0.082955 0.330457 0.662238 11.00000 0.03688 0.04901 = 0.04955 -0.00536 -0.00274 0.01866 C2'J 1 0.094634 0.180965 0.574936 11.00000 0.07300 0.04195 = 0.09105 -0.00548 0.02389 0.02173 AFIX 23 H2'9 2 0.128024 0.203318 0.553449 11.00000 -1.20000 H2'X 2 0.066861 0.182301 0.550821 11.00000 -1.20000 AFIX 0 C2J 1 0.134961 0.291605 0.659139 11.00000 0.03439 0.03460 = 0.05760 0.00002 0.00278 0.00741 N3J 3 0.129611 0.334703 0.663140 11.00000 0.03022 0.03851 = 0.05415 -0.00190 -0.00560 0.01203 C4O 1 0.624495 0.398168 0.174433 11.00000 0.04399 0.04305 = 0.05065 -0.00165 -0.00601 0.02811 C2O 1 0.718575 0.442809 0.177015 11.00000 0.03896 0.03514 = 0.05469 -0.00977 -0.00934 0.01545 C4'O 1 0.777005 0.621042 0.183539 11.00000 0.04719 0.03581 = 0.07452 0.00828 0.00849 0.01671 AFIX 13 H4'O 2 0.813431 0.648744 0.175799 11.00000 -1.20000 AFIX 0 C5'O 1 0.740452 0.642240 0.167951 11.00000 0.07409 0.06023 = 0.09146 0.01302 0.00236 0.04151 AFIX 23 H5O2 2 0.752188 0.674367 0.192802 11.00000 -1.20000 H5O1 2 0.744513 0.651663 0.121927 11.00000 -1.20000 AFIX 0 O5'O 4 0.687630 0.609721 0.180183 11.00000 0.08212 0.09562 = 0.12955 0.00307 -0.00279 0.05744 AFIX 3 H5'O 2 0.682744 0.601135 0.227595 11.00000 -1.50000 AFIX 0 C2'O 1 0.796670 0.556291 0.234367 11.00000 0.03476 0.03687 = 0.08549 -0.01327 -0.01372 0.02161 AFIX 23 H2'Y 2 0.834613 0.576541 0.229793 11.00000 -1.20000 H2'Z 2 0.787559 0.526622 0.263073 11.00000 -1.20000 AFIX 0 C5O 1 0.625884 0.446938 0.175063 11.00000 0.03806 0.04845 = 0.06461 -0.00896 -0.00319 0.03068 AFIX 43 H5O 2 0.594954 0.448345 0.176656 11.00000 -1.20000 AFIX 0 C6O 1 0.672828 0.491173 0.173312 11.00000 0.04030 0.04353 = 0.07448 -0.01484 -0.00971 0.02982 AFIX 43 H6O 2 0.674159 0.523477 0.171865 11.00000 -1.20000 AFIX 0 C5'M 1 0.351024 0.239426 0.324885 11.00000 0.04225 0.08101 = 0.08955 -0.00534 -0.00419 0.02665 AFIX 23 H5M2 2 0.320420 0.216321 0.298837 11.00000 -1.20000 H5M1 2 0.339455 0.238489 0.369613 11.00000 -1.20000 AFIX 0 PART 1 C4'M 1 0.389548 0.219640 0.323248 11.00000 0.04137 0.06258 = 0.09969 -0.01623 -0.00208 0.02145 AFIX 13 H4'M 2 0.373349 0.182985 0.337764 11.00000 -1.20000 AFIX 0 PART 0 N1M 3 0.523231 0.304890 0.336774 11.00000 0.04217 0.06456 = 0.06114 -0.00083 -0.01117 0.02940 C2M 1 0.573386 0.309556 0.339085 11.00000 0.04237 0.05883 = 0.06261 -0.00534 0.00004 0.03038 N3M 3 0.616264 0.358527 0.343090 11.00000 0.03882 0.04930 = 0.04830 -0.00028 0.00364 0.02598 C4M 1 0.611384 0.401253 0.340307 11.00000 0.05077 0.05789 = 0.04135 0.00039 0.00010 0.03021 C6M 1 0.518635 0.348522 0.333501 11.00000 0.06008 0.08251 = 0.06524 -0.00281 -0.00478 0.04695 AFIX 43 H6M 2 0.485322 0.344722 0.330073 11.00000 -1.20000 AFIX 0 C5M 1 0.560848 0.397085 0.335070 11.00000 0.05896 0.07891 = 0.06547 -0.01408 -0.00817 0.05112 AFIX 43 H5M 2 0.557368 0.426839 0.332841 11.00000 -1.20000 AFIX 0 C4L 1 0.094868 0.334441 0.490973 11.00000 0.03644 0.04227 = 0.04771 0.00090 -0.00575 0.02270 C5L 1 0.047013 0.335409 0.493265 11.00000 0.03583 0.04408 = 0.06321 0.00189 0.00149 0.01872 AFIX 43 H5L 2 0.014661 0.304457 0.493368 11.00000 -1.20000 AFIX 0 C6L 1 0.050185 0.383250 0.495305 11.00000 0.03477 0.04204 = 0.06008 0.00135 -0.00168 0.01978 AFIX 43 H6L 2 0.019148 0.384466 0.496626 11.00000 -1.20000 AFIX 0 C1'L 1 0.099344 0.480593 0.496069 11.00000 0.04816 0.04479 = 0.06309 0.01080 -0.00191 0.03066 AFIX 13 H1'L 2 0.126963 0.504429 0.465857 11.00000 -1.20000 AFIX 0 O1'L 4 0.051028 0.473549 0.474990 11.00000 0.05301 0.06347 = 0.04641 0.00615 0.00042 0.03948 C4'L 1 0.024510 0.485688 0.526730 11.00000 0.04349 0.05085 = 0.05990 -0.01349 -0.01370 0.03334 AFIX 13 H4'L 2 0.032040 0.522014 0.521882 11.00000 -1.20000 AFIX 0 O5'L 4 -0.063487 0.453011 0.568900 11.00000 0.08612 0.11859 = 0.15067 -0.03808 0.00442 0.06017 AFIX 3 H5'L 2 -0.051589 0.444651 0.610437 11.00000 -1.50000 AFIX 0 C2L 1 0.144354 0.428976 0.495539 11.00000 0.03677 0.05138 = 0.05434 0.00150 0.00423 0.02721 C2'L 1 0.111283 0.505326 0.565529 11.00000 0.04367 0.03500 = 0.07061 -0.00437 -0.01293 0.02104 AFIX 23 H2'A 2 0.128116 0.543339 0.563013 11.00000 -1.20000 H2'B 2 0.133995 0.496033 0.589512 11.00000 -1.20000 AFIX 0 C4F 1 0.087151 0.205891 0.993985 11.00000 0.04135 0.04260 = 0.04728 -0.00377 0.00852 0.02405 C2F 1 0.178784 0.255218 0.987286 11.00000 0.04838 0.04105 = 0.04926 -0.00348 0.00353 0.02663 N1F 3 0.179644 0.208320 0.982772 11.00000 0.04732 0.05293 = 0.06607 0.00437 0.01270 0.03523 C6F 1 0.135434 0.161798 0.980017 11.00000 0.06536 0.04363 = 0.09436 -0.00516 0.00211 0.03645 AFIX 43 H6F 2 0.137862 0.131708 0.973753 11.00000 -1.20000 AFIX 0 PART 2 O5H 4 0.186656 0.109672 0.180255 10.50000 0.03452 0.03249 = 0.06580 -0.02269 -0.02181 0.02604 AFIX 3 H5H2 2 0.180556 0.097327 0.217355 10.50000 -1.50000 AFIX 0 PART 1 C5'H 1 0.239725 0.146057 0.173940 11.00000 0.08838 0.05185 = 0.06541 -0.00125 -0.01095 0.04675 PART 2 AFIX 3 H5HC 2 0.248778 0.174506 0.204703 10.50000 -1.20000 H5HD 2 0.245874 0.160839 0.130181 10.50000 -1.20000 PART 1 H5HA 2 0.241117 0.156247 0.128471 10.50000 -1.20000 H5HB 2 0.203680 0.120180 0.184642 10.50000 -1.20000 AFIX 0 PART 0 C4'H 1 0.276283 0.123481 0.185456 11.00000 0.04862 0.02983 = 0.06780 0.00656 0.00096 0.01394 AFIX 13 H4'H 2 0.312863 0.151576 0.179997 11.00000 -1.20000 AFIX 0 O1'H 4 0.265139 0.082560 0.139593 11.00000 0.06062 0.04349 = 0.06604 0.00701 0.00055 0.03260 C1'H 1 0.271309 0.041008 0.164095 11.00000 0.04998 0.03866 = 0.07085 0.01019 0.00586 0.02673 AFIX 13 H1'H 2 0.295180 0.036030 0.135312 11.00000 -1.20000 AFIX 0 N1H 3 0.219974 -0.007125 0.164395 11.00000 0.03609 0.03259 = 0.06158 -0.00443 0.00406 0.01927 C6H 1 0.173344 -0.006901 0.166022 11.00000 0.05194 0.03819 = 0.06496 -0.00980 -0.00780 0.02988 AFIX 43 H6H 2 0.174168 0.024978 0.171143 11.00000 -1.20000 AFIX 0 C5H 1 0.126835 -0.050938 0.160494 11.00000 0.04003 0.03905 = 0.07194 0.00080 -0.00281 0.02846 AFIX 43 H5H 2 0.095729 -0.049846 0.159418 11.00000 -1.20000 AFIX 0 C4H 1 0.126308 -0.098763 0.156371 11.00000 0.03077 0.03806 = 0.04767 -0.00937 -0.00305 0.01861 N4H 3 0.082120 -0.144033 0.151224 11.00000 0.02862 0.03799 = 0.08232 -0.00495 -0.00222 0.01701 AFIX 93 H4H1 2 0.082907 -0.172877 0.148893 11.00000 -1.20000 H4H2 2 0.052494 -0.144732 0.150195 11.00000 -1.20000 AFIX 0 C2'H 1 0.296127 0.057321 0.232070 11.00000 0.04029 0.03668 = 0.08964 0.00074 -0.00965 0.02134 AFIX 23 H2'C 2 0.334098 0.078649 0.228971 11.00000 -1.20000 H2'D 2 0.287252 0.026715 0.258879 11.00000 -1.20000 AFIX 0 N3H 3 0.172168 -0.098742 0.157878 11.00000 0.04182 0.02724 = 0.05158 -0.00895 -0.01228 0.02272 AFIX 43 H3H 2 0.171160 -0.128488 0.155786 11.00000 -1.20000 AFIX 0 C2H 1 0.220421 -0.053941 0.162561 11.00000 0.03751 0.03412 = 0.05418 -0.00318 -0.00276 0.02014 C1XD 1 0.364466 0.528749 0.008847 11.00000 0.03217 0.05043 = 0.06923 0.00355 -0.00733 0.01177 C2P 1 0.630565 0.263029 0.172050 11.00000 0.05137 0.04010 = 0.05228 0.00726 0.00909 0.02750 N1P 3 0.628577 0.216290 0.175317 11.00000 0.05420 0.03482 = 0.05791 0.00720 0.01241 0.02375 C1'P 1 0.575846 0.170140 0.177945 11.00000 0.05776 0.04591 = 0.06625 0.01076 0.01797 0.02518 PART 1 AFIX 13 H1'P 2 0.551664 0.175791 0.150636 11.00000 -1.20000 AFIX 0 C4'P 1 0.536044 0.079330 0.178066 11.00000 0.07836 0.04958 = 0.16611 -0.01258 0.05383 0.00998 AFIX 13 H4'P 2 0.511932 0.063093 0.141109 11.00000 -1.20000 AFIX 0 PART 0 C6P 1 0.673050 0.211973 0.178620 11.00000 0.05972 0.04470 = 0.06800 0.00861 0.00570 0.03057 AFIX 43 H6P 2 0.669700 0.178854 0.182184 11.00000 -1.20000 AFIX 0 PART 1 C2'P 1 0.554721 0.156142 0.247041 11.00000 0.08854 0.04724 = 0.08096 0.00639 0.03527 0.01394 AFIX 23 H20P 2 0.543108 0.179842 0.262773 11.00000 -1.20000 H21P 2 0.581276 0.157614 0.276623 11.00000 -1.20000 AFIX 0 PART 0 C5'N 1 0.469756 0.047429 0.661866 11.00000 0.04099 0.03939 = 0.06658 -0.00047 0.00114 0.00677 AFIX 23 H5N2 2 0.458595 0.032492 0.705255 11.00000 -1.20000 H5N1 2 0.463362 0.076678 0.657781 11.00000 -1.20000 AFIX 0 C4'N 1 0.527631 0.067287 0.654346 11.00000 0.05040 0.03010 = 0.05836 0.00239 -0.00067 0.01820 AFIX 13 H4'N 2 0.534193 0.037956 0.660498 11.00000 -1.20000 AFIX 0 O1'N 4 0.556330 0.106677 0.702677 11.00000 0.04730 0.03751 = 0.04558 0.00469 0.00243 0.01956 C1'N 1 0.603965 0.147925 0.678554 11.00000 0.02922 0.03942 = 0.06660 0.00069 -0.00277 0.01740 AFIX 13 H1'N 2 0.632113 0.153246 0.708827 11.00000 -1.20000 AFIX 0 C2N 1 0.647490 0.243251 0.675881 11.00000 0.03204 0.02926 = 0.05133 -0.00289 0.00275 0.01602 C4N 1 0.598404 0.289054 0.676484 11.00000 0.03194 0.03426 = 0.05330 -0.00562 -0.00256 0.01781 C5N 1 0.550669 0.239862 0.674777 11.00000 0.03074 0.04612 = 0.07452 -0.01122 0.00065 0.02171 AFIX 43 H5N 2 0.518272 0.238348 0.673699 11.00000 -1.20000 AFIX 0 C6N 1 0.553681 0.195925 0.674766 11.00000 0.02933 0.03846 = 0.04627 -0.00108 0.00147 0.01420 AFIX 43 H6N 2 0.522800 0.163518 0.674000 11.00000 -1.20000 AFIX 0 C4D 1 0.166629 0.261784 0.154492 11.00000 0.03777 0.04271 = 0.04706 0.00268 0.00022 0.02378 N1D 3 0.072890 0.170382 0.159481 11.00000 0.03309 0.03468 = 0.05668 0.00317 0.00031 0.01785 C1'D 1 0.019804 0.121693 0.160120 11.00000 0.03598 0.03663 = 0.07463 -0.00683 -0.00420 0.01814 AFIX 13 H1'D 2 -0.003656 0.126311 0.130162 11.00000 -1.20000 AFIX 0 O1'D 4 0.027479 0.079842 0.136538 11.00000 0.05894 0.03511 = 0.07506 -0.00807 0.00199 0.02404 C4'D 1 0.012469 0.039351 0.184364 11.00000 0.05396 0.03591 = 0.10703 0.01267 0.01969 0.02017 AFIX 13 H4'D 2 -0.024283 0.012002 0.177839 11.00000 -1.20000 AFIX 0 C2'D 1 -0.004990 0.107041 0.226448 11.00000 0.03507 0.04483 = 0.07355 -0.00441 0.00311 0.01189 AFIX 23 H20E 2 -0.042958 0.086140 0.222739 11.00000 -1.20000 H20F 2 0.003905 0.138290 0.251922 11.00000 -1.20000 AFIX 0 C2D 1 0.072329 0.217537 0.161196 11.00000 0.03776 0.03749 = 0.05306 0.00437 0.00371 0.01846 N3D 3 0.121421 0.261791 0.158819 11.00000 0.03406 0.03609 = 0.05558 0.00177 -0.00028 0.02043 AFIX 43 H3D 2 0.122987 0.291817 0.160245 11.00000 -1.20000 AFIX 0 C4I 1 0.277039 0.426921 0.669160 11.00000 0.03071 0.03887 = 0.04235 0.00671 0.00261 0.01856 C2I 1 0.227802 0.472179 0.663406 11.00000 0.03088 0.03692 = 0.05086 -0.00039 0.00054 0.01743 C1'I 1 0.269754 0.567699 0.667206 11.00000 0.03859 0.03833 = 0.07715 -0.00077 0.00698 0.02371 AFIX 13 H1'I 2 0.241896 0.562407 0.697961 11.00000 -1.20000 AFIX 0 O1'I 4 0.318757 0.608748 0.690549 11.00000 0.04759 0.03513 = 0.07098 0.00246 -0.00314 0.01644 C4'I 1 0.347027 0.648151 0.641446 11.00000 0.04051 0.03496 = 0.07108 0.00823 0.00027 0.01865 AFIX 13 H4'I 2 0.339419 0.676812 0.647316 11.00000 -1.20000 AFIX 0 C5'I 1 0.404995 0.670182 0.647599 11.00000 0.04690 0.04561 = 0.08533 0.01244 -0.00043 0.01303 AFIX 23 H5I1 2 0.422324 0.696558 0.613798 11.00000 -1.20000 H5I2 2 0.416228 0.687828 0.689575 11.00000 -1.20000 AFIX 0 C2'I 1 0.258311 0.581404 0.602970 11.00000 0.05242 0.04509 = 0.09614 0.00206 -0.01215 0.03262 AFIX 23 H2'G 2 0.242015 0.602973 0.607333 11.00000 -1.20000 H2'H 2 0.234930 0.549990 0.578377 11.00000 -1.20000 AFIX 0 C5I 1 0.324408 0.475141 0.669735 11.00000 0.02409 0.04038 = 0.06825 0.00829 0.00397 0.01097 AFIX 43 H5I 2 0.356739 0.476521 0.670973 11.00000 -1.20000 AFIX 0 C6I 1 0.321189 0.520129 0.668401 11.00000 0.02781 0.02830 = 0.06737 0.00080 -0.00529 0.00902 AFIX 43 H6I 2 0.352022 0.552559 0.669755 11.00000 -1.20000 AFIX 0 C4C 1 0.074119 0.362628 0.163731 11.00000 0.04926 0.04961 = 0.03253 0.00273 -0.00003 0.02731 C2C 1 0.165062 0.399788 0.162337 11.00000 0.05770 0.03995 = 0.04386 -0.00238 0.00835 0.03078 C1'C 1 0.226430 0.493249 0.167526 11.00000 0.06716 0.04072 = 0.07766 -0.00614 -0.00968 0.02550 AFIX 13 H1'C 2 0.246576 0.484185 0.137244 11.00000 -1.20000 AFIX 0 PART 1 C4'C 1 0.252940 0.581981 0.181018 11.00000 0.04790 0.03893 = 0.09743 0.00962 0.00697 0.01410 AFIX 13 H4'C 2 0.290698 0.599937 0.171482 11.00000 -1.20000 AFIX 0 PART 0 C5'C 1 0.231846 0.619015 0.171933 11.00000 0.05662 0.03475 = 0.09957 0.00243 -0.01887 0.01232 AFIX 23 H5C2 2 0.253192 0.650601 0.197349 11.00000 -1.20000 H5C1 2 0.235320 0.629152 0.126193 11.00000 -1.20000 AFIX 0 O5'C 4 0.179868 0.598083 0.190339 11.00000 0.07125 0.07613 = 0.07127 -0.00411 -0.00124 0.04235 AFIX 83 H5'C 2 0.176720 0.590314 0.229301 11.00000 -1.50000 AFIX 0 C5C 1 0.079311 0.413772 0.168183 11.00000 0.07460 0.06160 = 0.05422 -0.00543 -0.00484 0.05121 AFIX 43 H5C 2 0.049990 0.418001 0.170087 11.00000 -1.20000 AFIX 0 C6C 1 0.128740 0.455633 0.169493 11.00000 0.07697 0.05185 = 0.05458 -0.00588 -0.01116 0.04558 AFIX 43 H6C 2 0.133704 0.489468 0.171457 11.00000 -1.20000 AFIX 0 C4G 1 0.222906 0.805563 0.161509 11.00000 0.04613 0.03394 = 0.04180 0.01020 0.00849 0.01806 N1G 3 0.128811 0.716168 0.168608 11.00000 0.04228 0.02645 = 0.05206 0.00334 0.00341 0.01480 C1'G 1 0.075012 0.670828 0.172112 11.00000 0.04043 0.03098 = 0.06037 -0.00592 0.00413 0.01653 AFIX 13 H1'G 2 0.051123 0.675041 0.142468 11.00000 -1.20000 AFIX 0 C4'G 1 0.034438 0.579126 0.172780 11.00000 0.03734 0.03522 = 0.06288 -0.00561 0.00432 0.01094 AFIX 13 H4'G 2 0.011042 0.564715 0.134839 11.00000 -1.20000 AFIX 0 C2G 1 0.131505 0.765690 0.160119 11.00000 0.04862 0.02696 = 0.04468 0.00202 0.00230 0.02077 N3G 3 0.180826 0.809381 0.157883 11.00000 0.03693 0.03413 = 0.04910 0.00681 0.00927 0.01776 C4B 1 0.166522 0.251039 0.321971 11.00000 0.04081 0.05015 = 0.05288 0.00121 -0.00246 0.02716 C2B 1 0.206596 0.342209 0.325192 11.00000 0.04813 0.04818 = 0.05185 -0.00113 -0.00243 0.02996 C1'B 1 0.301329 0.398043 0.319866 11.00000 0.04057 0.05475 = 0.08207 0.00737 -0.00739 0.02349 AFIX 13 H1'B 2 0.295348 0.422679 0.345752 11.00000 -1.20000 AFIX 0 O1'B 4 0.342723 0.393066 0.346499 11.00000 0.03821 0.07439 = 0.06830 0.01995 -0.00475 0.02015 C4'B 1 0.392129 0.436492 0.330548 11.00000 0.04411 0.04520 = 0.07875 -0.00564 -0.01669 0.01539 AFIX 13 H4'B 2 0.404734 0.460066 0.368501 11.00000 -1.20000 AFIX 0 PART 1 C5'B 1 0.431406 0.418149 0.316754 11.00000 0.07435 0.10045 = 0.09601 0.01881 0.00871 0.05246 AFIX 3 H5BD 2 0.465311 0.450022 0.313005 10.50000 -1.20000 H5BC 2 0.432922 0.400920 0.356557 10.50000 -1.20000 PART 2 H5BA 2 0.423291 0.399381 0.275437 10.50000 -1.20000 H5BB 2 0.466036 0.449058 0.312849 10.50000 -1.20000 AFIX 0 PART 0 C2'B 1 0.318087 0.418507 0.250805 11.00000 0.04852 0.07310 = 0.08641 0.02397 -0.01177 0.01807 AFIX 23 H2'I 2 0.295680 0.430726 0.232261 11.00000 -1.20000 H2'J 2 0.317652 0.391778 0.222463 11.00000 -1.20000 AFIX 0 C5B 1 0.215281 0.254079 0.313664 11.00000 0.05304 0.05507 = 0.06256 0.00751 0.00184 0.03489 AFIX 43 H5B 2 0.217431 0.223819 0.307572 11.00000 -1.20000 AFIX 0 C6B 1 0.258657 0.301409 0.314682 11.00000 0.04287 0.06681 = 0.06262 0.01280 0.00579 0.03767 AFIX 43 H6B 2 0.291573 0.304280 0.311135 11.00000 -1.20000 AFIX 0 O1'F 4 0.227074 0.167004 1.001313 11.00000 0.06351 0.07655 = 0.09237 0.02376 0.01994 0.05069 C5'E 1 0.470359 0.543546 0.637346 11.00000 0.04683 0.06190 = 0.08302 0.01697 -0.00067 0.02322 AFIX 23 H5E1 2 0.461759 0.570948 0.645343 11.00000 -1.20000 H5E2 2 0.455108 0.527336 0.595588 11.00000 -1.20000 AFIX 0 C4'E 1 0.528393 0.567482 0.633823 11.00000 0.04186 0.03491 = 0.06900 -0.00059 -0.00505 0.01813 AFIX 13 H4'E 2 0.537427 0.539881 0.640473 11.00000 -1.20000 AFIX 0 O1'E 4 0.553654 0.606831 0.683591 11.00000 0.04440 0.02714 = 0.05918 0.00692 0.01169 0.01111 C1'E 1 0.602677 0.647250 0.663641 11.00000 0.03058 0.03190 = 0.06029 0.00280 0.00461 0.01137 AFIX 13 H1'E 2 0.629185 0.650674 0.695486 11.00000 -1.20000 AFIX 0 C6E 1 0.554484 0.696890 0.663417 11.00000 0.02748 0.03847 = 0.05121 -0.00157 0.00129 0.01550 AFIX 43 H6E 2 0.523197 0.664848 0.664132 11.00000 -1.20000 AFIX 0 C5E 1 0.552414 0.742044 0.663262 11.00000 0.03388 0.04766 = 0.06003 -0.00228 0.00261 0.02474 AFIX 43 H5E 2 0.520405 0.741358 0.663923 11.00000 -1.20000 AFIX 0 C4E 1 0.600573 0.790146 0.662059 11.00000 0.04205 0.03684 = 0.04204 0.00121 0.00350 0.02412 C2'E 1 0.616246 0.634086 0.597250 11.00000 0.04849 0.03478 = 0.06305 -0.00032 0.01006 0.01993 AFIX 23 H2'K 2 0.632637 0.612618 0.601824 11.00000 -1.20000 H2'L 2 0.639785 0.665801 0.573271 11.00000 -1.20000 AFIX 0 C2E 1 0.648431 0.742675 0.662729 11.00000 0.03025 0.03273 = 0.03967 0.00311 0.00610 0.01651 C1XF 1 0.659809 0.132597 0.350736 11.00000 0.06293 0.03631 = 0.07077 0.00898 0.01630 0.02174 C2XF 1 0.621979 0.116519 0.407608 11.00000 0.08867 0.04303 = 0.07302 -0.00335 0.01856 0.02817 C4K 1 0.286784 0.428466 0.501186 11.00000 0.04229 0.04867 = 0.04256 0.00590 0.00371 0.02428 C5K 1 0.333611 0.423790 0.506656 11.00000 0.03447 0.07036 = 0.06513 -0.00521 -0.00228 0.02779 AFIX 43 H5K 2 0.366770 0.453188 0.512105 11.00000 -1.20000 AFIX 0 C6K 1 0.327068 0.376591 0.503586 11.00000 0.04342 0.07471 = 0.05979 0.00599 0.00087 0.03993 AFIX 43 H6K 2 0.356407 0.372477 0.506790 11.00000 -1.20000 AFIX 0 C1'K 1 0.269898 0.278766 0.491542 11.00000 0.05843 0.06509 = 0.07561 -0.00942 -0.01043 0.04443 AFIX 13 H1'K 2 0.242588 0.259689 0.458584 11.00000 -1.20000 AFIX 0 C2K 1 0.234033 0.337101 0.492023 11.00000 0.03823 0.05510 = 0.05631 -0.00894 -0.01181 0.02802 O1XC 4 0.463646 0.141271 0.523817 11.00000 0.05231 0.06043 = 0.08192 -0.01580 -0.00044 0.01517 C1XA 1 0.435819 0.601880 0.490708 11.00000 0.08272 0.07291 = 0.07070 -0.01508 -0.01256 0.03575 O1XA 4 0.401044 0.565808 0.524504 11.00000 0.09535 0.13805 = 0.09253 0.02315 0.02595 0.05771 C5'G 1 0.051313 0.542170 0.193258 11.00000 0.06282 0.04716 = 0.09511 0.01723 0.02285 0.02549 AFIX 23 H5G1 2 0.072102 0.555361 0.232886 11.00000 -1.20000 H5G2 2 0.020427 0.508757 0.203737 11.00000 -1.20000 AFIX 0 C4'K 1 0.334239 0.255551 0.514059 11.00000 0.07652 0.07104 = 0.07812 0.00181 0.00582 0.05284 AFIX 13 H4'K 2 0.322285 0.218872 0.502526 11.00000 -1.20000 AFIX 0 C1'F 1 0.232823 0.214095 0.978142 11.00000 0.06193 0.07206 = 0.08777 0.01271 0.01445 0.04853 AFIX 13 H1'F 2 0.257782 0.243418 1.005544 11.00000 -1.20000 AFIX 0 C5'K 1 0.400053 0.293901 0.513881 11.00000 0.10479 0.29941 = 0.08054 0.07505 0.04042 0.16295 AFIX 23 H5K2 2 0.413679 0.296175 0.469992 11.00000 -1.20000 H5K1 2 0.409945 0.329102 0.528455 11.00000 -1.20000 AFIX 0 C2'K 1 0.251370 0.248163 0.555698 11.00000 0.05498 0.06638 = 0.08746 -0.00342 -0.00303 0.04076 AFIX 23 H2'M 2 0.229502 0.210730 0.547740 11.00000 -1.20000 H2'N 2 0.231901 0.260174 0.581992 11.00000 -1.20000 AFIX 0 C2XA 1 0.453066 0.585698 0.429270 11.00000 0.13645 0.05734 = 0.06138 -0.00266 -0.00280 0.05052 O5'F 4 0.225381 0.080712 0.924939 11.00000 0.12954 0.09608 = 0.13889 -0.01839 -0.02090 0.06754 AFIX 83 H5'F 2 0.198153 0.082021 0.926585 11.00000 -1.50000 AFIX 0 C1XC 1 0.437527 0.098392 0.495613 11.00000 0.06713 0.04774 = 0.06785 -0.00351 0.00509 0.02674 F1XD 5 0.414047 0.519118 0.090488 11.00000 0.08973 0.31541 = 0.21173 0.17018 -0.05054 0.01568 F2XC 5 0.398744 0.091550 0.394103 11.00000 0.29981 0.35250 = 0.14624 0.04659 -0.11054 0.06155 C2XC 1 0.442496 0.099436 0.422653 11.00000 0.19430 0.05559 = 0.07755 -0.00791 -0.02315 -0.03077 F3XD 5 0.331890 0.474792 0.103430 11.00000 0.11179 0.22968 = 0.13271 0.10920 -0.01143 -0.01752 PART 1 C5'D 1 0.049243 0.016083 0.174272 11.00000 0.08576 0.07691 = 0.20821 0.05424 0.06899 0.05650 AFIX 3 H5DB 2 0.054434 0.012723 0.127993 10.50000 -1.20000 H5DA 2 0.083269 0.038697 0.194187 10.50000 -1.20000 PART 2 H5DD 2 0.038054 -0.013580 0.203679 10.50000 -1.20000 H5DC 2 0.045172 0.002843 0.129870 10.50000 -1.20000 AFIX 0 PART 0 O1XB 4 0.379169 0.043210 -0.025450 11.00000 0.06998 0.08279 = 0.13136 0.00534 -0.03235 0.02750 PART 1 C2'C 1 0.253374 0.505000 0.232852 11.00000 0.07687 0.04897 = 0.10393 0.00189 -0.01866 0.02840 AFIX 23 H2'O 2 0.290963 0.519392 0.227779 11.00000 -1.20000 H2'P 2 0.239284 0.473608 0.259746 11.00000 -1.20000 AFIX 0 PART 0 C1XB 1 0.418394 0.074323 0.006074 11.00000 0.04401 0.06519 = 0.10495 0.03051 -0.00023 0.00792 O2XB 4 0.465153 0.094909 -0.010833 11.00000 0.05952 0.07081 = 0.13655 0.00944 0.02235 0.02187 F2XB 5 0.390623 0.048595 0.114999 11.00000 0.15806 0.28248 = 0.16977 0.14182 0.06745 0.11186 F3XB 5 0.370392 0.101217 0.074430 11.00000 0.14121 0.21017 = 0.16192 0.06973 0.07982 0.09318 C2XB 1 0.408685 0.088526 0.074232 11.00000 0.07250 0.17533 = 0.08904 0.03694 0.01577 0.03403 F1XB 5 0.450758 0.127431 0.100370 11.00000 0.12541 0.30160 = 0.13265 -0.06722 0.01838 0.00913 C2XD 1 0.370587 0.519688 0.079186 11.00000 0.06159 0.13805 = 0.07517 0.02483 -0.00221 -0.01854 F2XD 5 0.371691 0.557464 0.115537 11.00000 0.36781 0.29608 = 0.10703 -0.09192 0.00301 0.06125 PART 2 O5'B 4 0.432596 0.387190 0.367267 10.50000 0.06094 0.07284 = 0.12105 0.01888 -0.01276 0.04325 AFIX 3 H5B2 2 0.441245 0.403774 0.401705 10.50000 -1.50000 AFIX 0 PART 0 C1'M 1 0.479092 0.250820 0.333460 11.00000 0.03559 0.08528 = 0.09986 -0.02582 -0.01173 0.03053 AFIX 13 H1'M 2 0.486513 0.227658 0.360388 11.00000 -1.20000 AFIX 0 PART 1 C2'M 1 0.469433 0.231737 0.262375 11.00000 0.03791 0.18853 = 0.13477 -0.09184 -0.00914 0.01212 AFIX 23 H2'Q 2 0.499259 0.255544 0.235659 11.00000 -1.20000 H2'R 2 0.465965 0.197144 0.259983 11.00000 -1.20000 AFIX 0 PART 0 O5'P 4 0.570567 0.024685 0.151131 11.00000 0.19055 0.13829 = 0.20664 -0.04838 -0.00698 0.10856 AFIX 83 H5'P 2 0.546362 0.009491 0.124968 11.00000 -1.50000 AFIX 0 C5'P 1 0.554558 0.039876 0.200626 11.00000 0.12449 0.06601 = 0.23389 0.05050 0.12229 0.04260 AFIX 23 H5P1 2 0.582836 0.056950 0.232232 11.00000 -1.20000 H5P2 2 0.525582 0.009628 0.221631 11.00000 -1.20000 AFIX 0 F3XC 5 0.448249 0.060177 0.399219 11.00000 0.34856 0.14761 = 0.18190 -0.07917 0.10996 0.01497 O1XG 4 0.143819 0.046545 0.345137 11.00000 0.08724 0.05229 = 0.14369 -0.00046 0.01059 0.04017 O2XG 4 0.161995 0.124259 0.305768 11.00000 0.11834 0.07914 = 0.09307 0.00304 -0.00739 0.05950 C1XG 1 0.161824 0.093913 0.348949 11.00000 0.06656 0.03921 = 0.09337 0.01966 0.02495 0.02955 F1XG 5 0.233538 0.165666 0.402150 11.00000 0.16461 0.07568 = 0.14002 0.01980 -0.02669 -0.00971 C2XG 1 0.189584 0.120409 0.410125 11.00000 0.09530 0.07639 = 0.09508 0.01986 -0.00433 0.01281 F2XG 5 0.158880 0.132025 0.444787 11.00000 0.22118 0.46036 = 0.15335 -0.14897 0.00572 0.13580 F3XG 5 0.204358 0.093966 0.445244 11.00000 0.24580 0.13881 = 0.22166 0.08893 -0.12122 -0.00352 O1XE 4 0.298695 0.289338 0.154057 11.00000 0.05771 0.11623 = 0.14316 0.04380 0.01990 0.04846 O2XE 4 0.380819 0.308437 0.172034 11.00000 0.09359 0.32049 = 0.19524 0.15966 0.05407 0.13158 C1XE 1 0.344602 0.309038 0.142094 11.00000 0.06470 0.11699 = 0.11268 0.04021 0.00989 0.05399 F3XE 5 0.411074 0.382394 0.086949 11.00000 0.13049 0.26044 = 0.26897 0.17038 -0.02968 -0.01492 F1XE 5 0.331243 0.362638 0.067629 11.00000 0.15441 0.27727 = 0.28267 0.17594 -0.02428 0.07992 F2XE 5 0.363402 0.317265 0.028493 11.00000 0.44880 0.32145 = 0.15090 0.05444 0.12926 0.10498 C2XE 1 0.363848 0.344050 0.081357 11.00000 0.11363 0.17392 = 0.13831 0.07924 0.01503 0.04708 PART 2 O5'D 4 0.103665 0.051971 0.184412 10.50000 0.08005 0.16164 = 0.16112 0.06851 0.04596 0.06811 AFIX 3 H5D2 2 0.108641 0.063162 0.222066 10.50000 -1.50000 AFIX 0 PART 1 O5D 4 0.028981 -0.029507 0.208878 10.50000 0.22539 0.17037 = 0.29172 0.16710 0.19039 0.16846 AFIX 3 H5D1 2 0.005039 -0.052216 0.184262 10.50000 -1.50000 AFIX 0 O5'H 4 0.258407 0.189758 0.214054 10.50000 0.18836 0.07267 = 0.12083 0.00539 0.00710 0.08222 AFIX 3 H5H1 2 0.272000 0.226902 0.198892 10.50000 -1.50000 AFIX 0 S3'M 6 0.419790 0.229174 0.236000 10.50000 0.05688 0.07487 = 0.06606 -0.01977 -0.01098 0.03345 PART 2 S3MA 6 0.401194 0.193225 0.255748 10.50000 0.03859 0.06299 = 0.10741 -0.03142 -0.00297 0.01425 PART 0 O5'K 4 0.418662 0.273474 0.552311 11.00000 0.14047 0.16830 = 0.14138 -0.01086 -0.03415 0.10039 AFIX 83 H5'K 2 0.406866 0.271623 0.589231 11.00000 -1.50000 AFIX 0 PART 1 O5B 4 0.429362 0.387606 0.270775 10.50000 0.29260 0.20545 = 0.17210 -0.00875 0.01320 0.20309 AFIX 3 H5B1 2 0.402296 0.358999 0.273446 10.50000 -1.50000 AFIX 0 PART 0 O2XH 4 0.129985 0.124753 0.809962 11.00000 0.14415 0.07624 = 0.22656 -0.00587 -0.02109 0.07532 C2XH 1 0.191089 0.133446 0.739281 11.00000 0.29109 0.35483 = 0.13771 -0.09719 -0.07530 0.29707 F1XH 5 0.239096 0.140361 0.753350 11.00000 0.31116 0.49336 = 0.20804 -0.07452 -0.04828 0.35188 F2XH 5 0.200769 0.182173 0.725088 11.00000 0.35298 0.42471 = 0.22532 0.08786 0.12374 0.33727 O1XH 4 0.132157 0.048125 0.797033 11.00000 0.52570 0.26265 = 0.28550 -0.06583 -0.09769 0.33893 C1XH 1 0.149146 0.100880 0.789648 11.00000 0.26792 0.20825 = 0.20107 -0.09503 -0.08469 0.19481 F3XH 5 0.176879 0.103385 0.686756 11.00000 0.44515 0.69450 = 0.23605 -0.27172 -0.12677 0.44683 PART 2 S3CA 6 0.258823 0.565041 0.259418 10.50000 0.17723 0.08187 = 0.09116 -0.03477 -0.07052 0.08466 S3PA 6 0.521747 0.099279 0.258025 10.50000 0.24348 0.14184 = 0.19998 0.08026 0.15782 0.11445 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM CAM11_3 in P3(2) REM R1 = 0.0649 for 21654 Fo > 4sig(Fo) and 0.0922 for all 29358 data REM 2756 parameters refined using 2692 restraints END WGHT 0.1197 0.0000 REM Highest difference peak 0.661, deepest hole -0.302, 1-sigma level 0.072 Q1 1 0.2627 0.1828 0.8936 11.00000 0.05 0.65 Q2 1 0.3670 0.4308 0.2309 11.00000 0.05 0.60 Q3 1 0.3170 0.2278 0.5951 11.00000 0.05 0.52 Q4 1 0.2942 0.2222 0.5751 11.00000 0.05 0.52 Q5 1 0.7389 0.6745 0.2180 11.00000 0.05 0.47 Q6 1 0.4034 0.4557 0.2296 11.00000 0.05 0.45 Q7 1 0.2736 0.5970 0.2673 11.00000 0.05 0.44 Q8 1 0.4198 0.1493 0.4202 11.00000 0.05 0.44 Q9 1 0.4469 0.2733 0.0890 11.00000 0.05 0.43 Q10 1 0.0541 0.1326 0.5463 11.00000 0.05 0.42 Q11 1 0.0965 -0.0367 0.7609 11.00000 0.05 0.40 Q12 1 0.5151 0.0699 0.2677 11.00000 0.05 0.39 Q13 1 0.2932 0.1735 0.8894 11.00000 0.05 0.39 Q14 1 0.5491 0.1179 0.2811 11.00000 0.05 0.37 Q15 1 0.1612 0.1040 0.4489 11.00000 0.05 0.37 Q16 1 0.0084 0.0907 0.2475 11.00000 0.05 0.36 Q17 1 0.5738 0.1082 0.5839 11.00000 0.05 0.36 Q18 1 0.3735 0.0693 0.3989 11.00000 0.05 0.36 Q19 1 0.5806 0.6111 0.5847 11.00000 0.05 0.35 Q20 1 0.1704 0.0793 0.7463 11.00000 0.05 0.35 Q21 1 0.3918 0.5455 0.1158 11.00000 0.05 0.35 Q22 1 0.7419 0.5582 0.2616 11.00000 0.05 0.35 Q23 1 0.2183 0.5125 0.2587 11.00000 0.05 0.35 Q24 1 0.4189 0.0799 0.3961 11.00000 0.05 0.34 Q25 1 0.0204 0.5752 0.2705 11.00000 0.05 0.34 Q26 1 0.0784 0.0084 0.8074 11.00000 0.05 0.33 Q27 1 0.1889 0.1683 0.4112 11.00000 0.05 0.33 Q28 1 0.3814 0.2023 0.2343 11.00000 0.05 0.33 Q29 1 0.2454 0.0588 0.2580 11.00000 0.05 0.33 Q30 1 0.3941 0.5314 0.4144 11.00000 0.05 0.32 ; _shelx_res_checksum 55907 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 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 _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S3'K S 0.31259(15) 0.26304(16) 0.59486(18) 0.0737(9) Uani 1 1 d . U . . . S3'A S 0.32785(12) 0.11980(11) 0.55106(15) 0.0572(7) Uani 1 1 d . U . . . S3'J S 0.08203(17) 0.11517(13) 0.5823(2) 0.0883(12) Uani 1 1 d . U . . . S3'O S 0.77134(12) 0.59638(11) 0.26533(16) 0.0569(7) Uani 1 1 d . U . . . S3'L S 0.04877(11) 0.47830(11) 0.60359(14) 0.0510(6) Uani 1 1 d . U . . . S3'H S 0.26851(12) 0.09442(11) 0.26533(15) 0.0551(7) Uani 1 1 d . U . . . S3'P S 0.5010(3) 0.0910(3) 0.2403(5) 0.0489(17) Uani 0.5 1 d . U P A 1 S3'N S 0.55201(10) 0.09648(10) 0.57503(13) 0.0475(6) Uani 1 1 d . U . . . S3'D S 0.02027(13) 0.07060(15) 0.26339(19) 0.0730(9) Uani 1 1 d . U . . . S3'I S 0.32093(13) 0.61726(13) 0.56317(17) 0.0642(8) Uani 1 1 d . U . . . S3'C S 0.2393(3) 0.5523(5) 0.2677(8) 0.053(2) Uani 0.5 1 d . U P B 1 S3'G S 0.00094(12) 0.59431(11) 0.23757(18) 0.0664(9) Uani 1 1 d . U . . . S3'B S 0.38338(13) 0.47153(14) 0.2631(2) 0.0803(11) Uani 1 1 d . U . . . S3'F S 0.30284(18) 0.2054(2) 0.9133(3) 0.1072(17) Uani 1 1 d . U . . . S3'E S 0.55473(12) 0.59890(11) 0.55746(15) 0.0573(7) Uani 1 1 d . U . . . O2A O 0.1849(3) -0.0271(3) 0.6585(4) 0.0562(19) Uani 1 1 d . U . . . N4J N 0.0783(4) 0.3736(4) 0.6656(5) 0.056(2) Uani 1 1 d . U . . . H4J1 H 0.1059 0.4042 0.6684 0.067 Uiso 1 1 calc R U . . . H4J2 H 0.0476 0.3707 0.6650 0.067 Uiso 1 1 calc R U . . . O2XD O 0.4043(3) 0.5663(4) -0.0140(5) 0.079(3) Uani 1 1 d . U . . . N4P N 0.7706(4) 0.3476(4) 0.1729(5) 0.054(2) Uani 1 1 d . U . . . H4P1 H 0.7725 0.3778 0.1719 0.065 Uiso 1 1 calc R U . . . H4P2 H 0.7988 0.3456 0.1739 0.065 Uiso 1 1 calc R U . . . O1'P O 0.5781(4) 0.1265(3) 0.1559(4) 0.070(2) Uani 1 1 d . U . . . O2P O 0.5912(3) 0.2664(3) 0.1702(5) 0.065(2) Uani 1 1 d . U . . . N4D N 0.2117(3) 0.3071(3) 0.1514(5) 0.049(2) Uani 1 1 d . U . . . H4D1 H 0.2115 0.3363 0.1522 0.059 Uiso 1 1 calc R U . . . H4D2 H 0.2410 0.3073 0.1486 0.059 Uiso 1 1 calc R U . . . N4G N 0.2713(3) 0.8491(3) 0.1568(5) 0.053(2) Uani 1 1 d . U . . . H4G1 H 0.2742 0.8795 0.1514 0.063 Uiso 1 1 calc R U . . . H4G2 H 0.2990 0.8462 0.1593 0.063 Uiso 1 1 calc R U . . . O2G O 0.0908(3) 0.7674(3) 0.1589(4) 0.057(2) Uani 1 1 d . U . . . F2XF F 0.5782(3) 0.0706(3) 0.4007(5) 0.105(3) Uani 1 1 d D U . . . F1XF F 0.6041(4) 0.1505(3) 0.4206(5) 0.100(3) Uani 1 1 d D U . . . F3XF F 0.6437(4) 0.1133(5) 0.4637(4) 0.119(3) Uani 1 1 d D U . . . O2XF O 0.6628(5) 0.0972(4) 0.3256(5) 0.088(3) Uani 1 1 d . U . . . O1'K O 0.3164(3) 0.2809(4) 0.4695(4) 0.064(2) Uani 1 1 d . U . . . O2XA O 0.4626(5) 0.6484(5) 0.5043(7) 0.111(4) Uani 1 1 d . U . . . N4A N 0.2766(3) -0.1155(3) 0.6650(4) 0.047(2) Uani 1 1 d . U . . . H4A1 H 0.2473 -0.1448 0.6653 0.056 Uiso 1 1 calc R U . . . H4A2 H 0.3059 -0.1155 0.6665 0.056 Uiso 1 1 calc R U . . . F2XA F 0.4527(5) 0.5408(3) 0.4331(5) 0.122(4) Uani 1 1 d D U . . . N3A N 0.2314(3) -0.0699(3) 0.6598(4) 0.0383(17) Uani 1 1 d . U . . . H3A H 0.2026 -0.0996 0.6589 0.046 Uiso 1 1 calc R U . . . O1W O 0.2085(4) 0.0087(4) 0.8154(5) 0.082(3) Uani 1 1 d . . . . . H11W H 0.2290 0.0199 0.8484 0.122 Uiso 1 1 d R U . . . H21W H 0.1897 0.0233 0.8163 0.122 Uiso 1 1 d R U . . . C5A C 0.3241(4) -0.0211(4) 0.6596(5) 0.042(2) Uani 1 1 d . U . . . H5A H 0.3565 -0.0196 0.6588 0.050 Uiso 1 1 calc R U . . . O2W O 0.1014(3) 0.4816(3) 0.3296(5) 0.068(2) Uani 1 1 d . . . . . H12W H 0.0761 0.4761 0.3044 0.102 Uiso 1 1 d R U . . . H22W H 0.1299 0.5006 0.3090 0.102 Uiso 1 1 d R U . . . O1'J O 0.0525(4) 0.1547(3) 0.6765(4) 0.070(2) Uani 1 1 d . U . . . O5'G O 0.0811(4) 0.5337(3) 0.1459(5) 0.072(2) Uani 1 1 d . U . . . H5'G H 0.1115 0.5463 0.1586 0.108 Uiso 1 1 calc R U . . . C5J C 0.0354(4) 0.2801(4) 0.6566(6) 0.054(3) Uani 1 1 d . U . . . H5J H 0.0023 0.2770 0.6569 0.064 Uiso 1 1 calc R U . . . F1XA F 0.4246(7) 0.5822(6) 0.3788(6) 0.182(6) Uani 1 1 d D U . . . O2J O 0.1774(3) 0.2940(3) 0.6574(5) 0.070(2) Uani 1 1 d . U . . . O2O O 0.7589(3) 0.4406(3) 0.1791(4) 0.0514(18) Uani 1 1 d . U . . . O4W O 0.3783(3) 0.3952(4) 0.6756(6) 0.084(3) Uani 1 1 d . . . . . H14W H 0.3767 0.3655 0.6781 0.126 Uiso 1 1 d R U . . . H24W H 0.4102 0.4183 0.6685 0.126 Uiso 1 1 d R U . . . O1'M O 0.4347(3) 0.2521(4) 0.3584(5) 0.078(3) Uani 1 1 d . U . . . O3W O 0.4916(4) 0.3689(5) 0.1747(7) 0.112(4) Uani 1 1 d . . . . . H13W H 0.5200 0.3910 0.2062 0.167 Uiso 1 1 d R U . . . H23W H 0.4564 0.3374 0.1816 0.167 Uiso 1 1 d R U . . . N4M N 0.6544(4) 0.4487(4) 0.3414(5) 0.066(3) Uani 1 1 d . U . . . H4M1 H 0.6850 0.4516 0.3439 0.080 Uiso 1 1 calc R U . . . H4M2 H 0.6517 0.4765 0.3397 0.080 Uiso 1 1 calc R U . . . F1XC F 0.4810(7) 0.1407(5) 0.3955(6) 0.213(9) Uani 1 1 d D U . . . O2M O 0.5757(3) 0.2690(3) 0.3426(5) 0.063(2) Uani 1 1 d . U . . . O2L O 0.1868(3) 0.4704(3) 0.4944(5) 0.060(2) Uani 1 1 d . U . . . F3XA F 0.5022(5) 0.6196(4) 0.4097(6) 0.150(5) Uani 1 1 d D U . . . N4F N 0.0418(3) 0.2039(3) 1.0000(5) 0.056(2) Uani 1 1 d . U . . . H4F1 H 0.0407 0.2325 1.0038 0.067 Uiso 1 1 calc R U . . . H4F2 H 0.0131 0.1741 1.0001 0.067 Uiso 1 1 calc R U . . . N3F N 0.1305(3) 0.2517(3) 0.9939(4) 0.0410(18) Uani 1 1 d . U . . . O2F O 0.2193(3) 0.2974(3) 0.9878(5) 0.061(2) Uani 1 1 d . U . . . O2H O 0.2610(3) -0.0549(3) 0.1634(4) 0.0522(18) Uani 1 1 d . U . . . O1XD O 0.3214(4) 0.5002(4) -0.0137(5) 0.086(3) Uani 1 1 d . U . . . C5P C 0.7207(5) 0.2543(4) 0.1768(6) 0.052(2) Uani 1 1 d . U . . . H5P H 0.7508 0.2513 0.1780 0.063 Uiso 1 1 calc R U . . . O5'N O 0.4402(3) 0.0095(3) 0.6152(4) 0.064(2) Uani 1 1 d . U . . . H5'N H 0.4359 0.0267 0.5839 0.096 Uiso 1 1 d R U . . . O2N O 0.6903(3) 0.2454(3) 0.6751(4) 0.0535(19) Uani 1 1 d . U . . . C5D C 0.1661(4) 0.2140(4) 0.1523(6) 0.050(2) Uani 1 1 d . U . . . H5D H 0.1970 0.2126 0.1492 0.060 Uiso 1 1 calc R U . . . O2D O 0.0319(3) 0.2195(3) 0.1644(4) 0.0526(18) Uani 1 1 d . U . . . O5'I O 0.4222(3) 0.6337(3) 0.6428(4) 0.062(2) Uani 1 1 d . U . . . H5'I H 0.4140 0.6192 0.6069 0.093 Uiso 1 1 calc R U . . . O2I O 0.1852(3) 0.4706(3) 0.6619(4) 0.0552(19) Uani 1 1 d . U . . . O2C O 0.2059(3) 0.3955(3) 0.1608(5) 0.060(2) Uani 1 1 d . U . . . C5G C 0.2215(4) 0.7558(4) 0.1680(5) 0.047(2) Uani 1 1 d . U . . . H5G H 0.2520 0.7535 0.1694 0.056 Uiso 1 1 calc R U . . . C6G C 0.1736(4) 0.7134(4) 0.1719(5) 0.044(2) Uani 1 1 d . U . . . H6G H 0.1708 0.6806 0.1771 0.053 Uiso 1 1 calc R U . . . O2B O 0.2043(3) 0.3837(3) 0.3300(5) 0.065(2) Uani 1 1 d . U . . . O5'E O 0.4480(3) 0.5052(3) 0.6875(5) 0.072(2) Uani 1 1 d . U . . . H5'E H 0.4605 0.5189 0.7230 0.107 Uiso 1 1 calc R U . . . O2E O 0.6902(3) 0.7435(3) 0.6633(4) 0.0505(18) Uani 1 1 d . U . . . O1XF O 0.6841(4) 0.1801(3) 0.3381(6) 0.084(3) Uani 1 1 d . U . . . N4K N 0.2898(4) 0.4753(4) 0.5040(5) 0.062(3) Uani 1 1 d . U . . . H4K1 H 0.2617 0.4774 0.5017 0.074 Uiso 1 1 calc R U . . . H4K2 H 0.3199 0.5034 0.5080 0.074 Uiso 1 1 calc R U . . . O2K O 0.1910(3) 0.2969(3) 0.4869(5) 0.066(2) Uani 1 1 d . U . . . N4O N 0.5798(3) 0.3532(3) 0.1737(5) 0.050(2) Uani 1 1 d . U . . . H4O1 H 0.5800 0.3240 0.1742 0.060 Uiso 1 1 calc R U . . . H4O2 H 0.5504 0.3530 0.1728 0.060 Uiso 1 1 calc R U . . . N3O N 0.6700(3) 0.3978(3) 0.1759(4) 0.0391(17) Uani 1 1 d . U . . . H3O H 0.6688 0.3679 0.1762 0.047 Uiso 1 1 calc R U . . . N1O N 0.7194(3) 0.4900(3) 0.1736(4) 0.0409(18) Uani 1 1 d . U . . . C1'O C 0.7709(4) 0.5384(4) 0.1697(6) 0.052(2) Uani 1 1 d . U . . . H1'O H 0.7939 0.5316 0.1415 0.062 Uiso 1 1 calc R U . . . O1'O O 0.7645(3) 0.5776(3) 0.1407(4) 0.0550(18) Uani 1 1 d . U . . . O5'M O 0.3726(5) 0.2894(5) 0.3014(8) 0.121(5) Uani 1 1 d . U . . . H5'M H 0.3818 0.2902 0.2633 0.182 Uiso 1 1 calc R U . . . N4L N 0.0953(4) 0.2904(3) 0.4882(4) 0.049(2) Uani 1 1 d . U . . . H4L1 H 0.1247 0.2907 0.4873 0.059 Uiso 1 1 calc R U . . . H4L2 H 0.0661 0.2610 0.4872 0.059 Uiso 1 1 calc R U . . . N1L N 0.0966(3) 0.4293(3) 0.4955(4) 0.0442(18) Uani 1 1 d . U . . . C5'L C -0.0361(4) 0.4468(6) 0.5167(7) 0.072(4) Uani 1 1 d . U . . . H5L1 H -0.0475 0.4543 0.4756 0.086 Uiso 1 1 calc R U . . . H5L2 H -0.0431 0.4108 0.5154 0.086 Uiso 1 1 calc R U . . . N3L N 0.1407(3) 0.3810(3) 0.4925(4) 0.0405(18) Uani 1 1 d . U . . . H3L H 0.1696 0.3801 0.4915 0.049 Uiso 1 1 calc R U . . . C5F C 0.0876(5) 0.1568(4) 0.9859(6) 0.055(3) Uani 1 1 d . U . . . H5F H 0.0569 0.1242 0.9850 0.066 Uiso 1 1 calc R U . . . C4P C 0.7243(4) 0.3044(4) 0.1730(5) 0.045(2) Uani 1 1 d . U . . . N3P N 0.6803(3) 0.3083(3) 0.1715(4) 0.0435(19) Uani 1 1 d . U . . . N1N N 0.6017(3) 0.1973(3) 0.6759(4) 0.0389(17) Uani 1 1 d . U . . . N3N N 0.6445(3) 0.2885(3) 0.6759(4) 0.0368(17) Uani 1 1 d . U . . . H3N H 0.6734 0.3182 0.6755 0.044 Uiso 1 1 calc R U . . . N4N N 0.5985(4) 0.3333(3) 0.6796(5) 0.053(2) Uani 1 1 d . U . . . H4N1 H 0.6279 0.3625 0.6814 0.064 Uiso 1 1 calc R U . . . H4N2 H 0.5693 0.3334 0.6800 0.064 Uiso 1 1 calc R U . . . C2'N C 0.6157(4) 0.1325(4) 0.6116(5) 0.044(2) Uani 1 1 d . U . . . H2'1 H 0.6317 0.1107 0.6163 0.053 Uiso 1 1 calc R U . . . H2'2 H 0.6388 0.1633 0.5858 0.053 Uiso 1 1 calc R U . . . C6D C 0.1173(4) 0.1688(4) 0.1548(6) 0.050(2) Uani 1 1 d . U . . . H6D H 0.1155 0.1362 0.1531 0.060 Uiso 1 1 calc R U . . . N4I N 0.2766(3) 0.3824(3) 0.6692(4) 0.046(2) Uani 1 1 d . U . . . H4I1 H 0.2472 0.3532 0.6667 0.055 Uiso 1 1 calc R U . . . H4I2 H 0.3056 0.3820 0.6716 0.055 Uiso 1 1 calc R U . . . N3I N 0.2309(3) 0.4268(3) 0.6653(4) 0.0413(18) Uani 1 1 d . U . . . H3I H 0.2022 0.3970 0.6640 0.050 Uiso 1 1 calc R U . . . N1I N 0.2743(3) 0.5187(3) 0.6652(5) 0.0439(19) Uani 1 1 d . U . . . N4C N 0.0273(4) 0.3209(4) 0.1611(5) 0.058(2) Uani 1 1 d . U . . . H4C1 H 0.0240 0.2902 0.1574 0.070 Uiso 1 1 calc R U . . . H4C2 H -0.0002 0.3242 0.1630 0.070 Uiso 1 1 calc R U . . . N3C N 0.1157(3) 0.3562(3) 0.1606(4) 0.0451(19) Uani 1 1 d . U . . . N1C N 0.1714(4) 0.4487(3) 0.1680(4) 0.049(2) Uani 1 1 d . U . . . O1'C O 0.2262(3) 0.5379(3) 0.1420(4) 0.0585(19) Uani 1 1 d . U . . . O1'G O 0.0804(3) 0.6274(3) 0.1544(4) 0.0522(18) Uani 1 1 d . U . . . C2'G C 0.0550(5) 0.6612(4) 0.2413(7) 0.064(3) Uani 1 1 d . U . . . H2'3 H 0.0431 0.6854 0.2539 0.077 Uiso 1 1 calc R U . . . H2'4 H 0.0818 0.6645 0.2718 0.077 Uiso 1 1 calc R U . . . N4B N 0.1230(4) 0.2048(4) 0.3218(5) 0.059(2) Uani 1 1 d . U . . . H4B1 H 0.0929 0.2030 0.3234 0.071 Uiso 1 1 calc R U . . . H4B2 H 0.1248 0.1765 0.3200 0.071 Uiso 1 1 calc R U . . . N3B N 0.1626(3) 0.2943(3) 0.3248(5) 0.049(2) Uani 1 1 d . U . . . N1B N 0.2547(3) 0.3455(3) 0.3209(4) 0.047(2) Uani 1 1 d . U . . . C2'F C 0.2524(6) 0.2210(7) 0.9105(8) 0.087(4) Uani 1 1 d . U . . . H2'5 H 0.2660 0.2570 0.8961 0.104 Uiso 1 1 calc R U . . . H2'6 H 0.2247 0.1977 0.8809 0.104 Uiso 1 1 calc R U . . . C4'F C 0.2721(5) 0.1634(5) 0.9832(8) 0.067(3) Uani 1 1 d . U . . . H4'F H 0.2971 0.1788 1.0194 0.081 Uiso 1 1 calc R U . . . C5'F C 0.2574(6) 0.1073(5) 0.9802(7) 0.073(3) Uani 1 1 d . U . . . H5F1 H 0.2891 0.1049 0.9784 0.087 Uiso 1 1 calc R U . . . H5F2 H 0.2385 0.0898 1.0198 0.087 Uiso 1 1 calc R U . . . N1E N 0.6011(3) 0.6970(3) 0.6626(4) 0.0384(17) Uani 1 1 d . U . . . N4E N 0.6039(4) 0.8372(3) 0.6627(5) 0.049(2) Uani 1 1 d . U . . . H4E1 H 0.6342 0.8654 0.6629 0.058 Uiso 1 1 calc R U . . . H4E2 H 0.5758 0.8394 0.6629 0.058 Uiso 1 1 calc R U . . . N3E N 0.6463(3) 0.7892(3) 0.6617(4) 0.0368(17) Uani 1 1 d . U . . . H3E H 0.6754 0.8187 0.6609 0.044 Uiso 1 1 calc R U . . . N1K N 0.2783(3) 0.3326(4) 0.4958(5) 0.051(2) Uani 1 1 d . U . . . N3K N 0.2395(3) 0.3862(3) 0.4950(5) 0.048(2) Uani 1 1 d . U . . . O2XC O 0.4102(4) 0.0551(3) 0.5187(5) 0.077(2) Uani 1 1 d . U . . . C4A C 0.2766(4) -0.0707(4) 0.6622(5) 0.039(2) Uani 1 1 d . U . . . C2A C 0.2274(4) -0.0255(4) 0.6588(5) 0.041(2) Uani 1 1 d . U . . . N1A N 0.2747(3) 0.0216(3) 0.6572(4) 0.0405(17) Uani 1 1 d . U . . . C1'A C 0.2713(4) 0.0717(4) 0.6536(6) 0.047(2) Uani 1 1 d . U . . . H1'A H 0.2420 0.0676 0.6807 0.057 Uiso 1 1 calc R U . . . O1'A O 0.3177(3) 0.1120(3) 0.6779(4) 0.0497(16) Uani 1 1 d . U . . . C4'A C 0.3485(4) 0.1519(4) 0.6296(6) 0.050(2) Uani 1 1 d . U . . . H4'A H 0.3392 0.1796 0.6320 0.060 Uiso 1 1 calc R U . . . C5'A C 0.4049(4) 0.1753(4) 0.6453(6) 0.058(3) Uani 1 1 d . U . . . H5A2 H 0.4249 0.2033 0.6142 0.070 Uiso 1 1 calc R U . . . H5A1 H 0.4110 0.1912 0.6885 0.070 Uiso 1 1 calc R U . . . O5'A O 0.4244(3) 0.1391(3) 0.6444(4) 0.0556(19) Uani 1 1 d . U . . . H5'A H 0.4204 0.1262 0.6077 0.083 Uiso 1 1 calc R U . . . C2'A C 0.2639(4) 0.0842(4) 0.5836(6) 0.057(3) Uani 1 1 d . U . . . H2'7 H 0.2468 0.1052 0.5828 0.068 Uiso 1 1 calc R U . . . H2'8 H 0.2427 0.0522 0.5589 0.068 Uiso 1 1 calc R U . . . C6A C 0.3215(4) 0.0227(4) 0.6583(5) 0.041(2) Uani 1 1 d . U . . . H6A H 0.3525 0.0550 0.6581 0.049 Uiso 1 1 calc R U . . . O5'J O -0.0371(4) 0.0793(5) 0.6075(7) 0.107(4) Uani 1 1 d . U . . . H5'J H -0.0207 0.0808 0.5642 0.161 Uiso 1 1 d R U . . . C5'J C -0.0123(5) 0.0675(5) 0.6537(8) 0.076(3) Uani 1 1 d . U . . . H5J2 H -0.0163 0.0333 0.6437 0.091 Uiso 1 1 calc R U . . . H5J1 H -0.0293 0.0645 0.6955 0.091 Uiso 1 1 calc R U . . . C4'J C 0.0453(5) 0.1064(5) 0.6608(8) 0.071(3) Uani 1 1 d . U . . . H4'J H 0.0603 0.0947 0.6953 0.085 Uiso 1 1 calc R U . . . C1'J C 0.0959(5) 0.1968(4) 0.6456(6) 0.059(3) Uani 1 1 d . U . . . H1'J H 0.1286 0.2032 0.6665 0.071 Uiso 1 1 calc R U . . . N1'J N 0.0895(3) 0.2426(3) 0.6534(5) 0.051(2) Uani 1 1 d . U . . . C6J C 0.0416(4) 0.2386(4) 0.6510(6) 0.055(3) Uani 1 1 d . U . . . H6J H 0.0121 0.2056 0.6452 0.067 Uiso 1 1 calc R U . . . C4J C 0.0830(4) 0.3305(4) 0.6622(5) 0.046(2) Uani 1 1 d . U . . . C2'J C 0.0946(6) 0.1810(5) 0.5749(7) 0.072(3) Uani 1 1 d . U . . . H2'9 H 0.1280 0.2033 0.5534 0.086 Uiso 1 1 calc R U . . . H2'X H 0.0669 0.1823 0.5508 0.086 Uiso 1 1 calc R U . . . C2J C 0.1350(4) 0.2916(4) 0.6591(5) 0.047(2) Uani 1 1 d . U . . . N3J N 0.1296(3) 0.3347(3) 0.6631(4) 0.0433(19) Uani 1 1 d . U . . . C4O C 0.6245(4) 0.3982(4) 0.1744(5) 0.043(2) Uani 1 1 d . U . . . C2O C 0.7186(4) 0.4428(4) 0.1770(5) 0.044(2) Uani 1 1 d . U . . . C4'O C 0.7770(4) 0.6210(4) 0.1835(6) 0.054(2) Uani 1 1 d . U . . . H4'O H 0.8134 0.6487 0.1758 0.065 Uiso 1 1 calc R U . . . C5'O C 0.7405(5) 0.6422(5) 0.1680(8) 0.072(3) Uani 1 1 d . U . . . H5O2 H 0.7522 0.6744 0.1928 0.086 Uiso 1 1 calc R U . . . H5O1 H 0.7445 0.6517 0.1219 0.086 Uiso 1 1 calc R U . . . O5'O O 0.6876(4) 0.6097(4) 0.1802(7) 0.097(3) Uani 1 1 d . U . . . H5'O H 0.6827 0.6011 0.2276 0.145 Uiso 1 1 d R U . . . C2'O C 0.7967(4) 0.5563(4) 0.2344(6) 0.051(2) Uani 1 1 d . U . . . H2'Y H 0.8346 0.5765 0.2298 0.061 Uiso 1 1 calc R U . . . H2'Z H 0.7876 0.5266 0.2631 0.061 Uiso 1 1 calc R U . . . C5O C 0.6259(4) 0.4469(4) 0.1751(5) 0.046(2) Uani 1 1 d . U . . . H5O H 0.5950 0.4483 0.1767 0.056 Uiso 1 1 calc R U . . . C6O C 0.6728(4) 0.4912(4) 0.1733(6) 0.049(3) Uani 1 1 d . U . . . H6O H 0.6742 0.5235 0.1719 0.059 Uiso 1 1 calc R U . . . C5'M C 0.3510(5) 0.2394(6) 0.3249(8) 0.073(3) Uani 1 1 d . U . . . H5M2 H 0.3204 0.2163 0.2988 0.087 Uiso 1 1 calc R U . C 1 H5M1 H 0.3395 0.2385 0.3696 0.087 Uiso 1 1 calc R U . C 1 C4'M C 0.3895(5) 0.2196(5) 0.3232(7) 0.070(3) Uani 1 1 d . U . D 1 H4'M H 0.3733 0.1830 0.3378 0.084 Uiso 1 1 calc R U . D 1 N1M N 0.5232(4) 0.3049(4) 0.3368(5) 0.055(2) Uani 1 1 d . U . . . C2M C 0.5734(4) 0.3096(5) 0.3391(6) 0.052(3) Uani 1 1 d . U . . . N3M N 0.6163(3) 0.3585(3) 0.3431(4) 0.0437(19) Uani 1 1 d . U . . . C4M C 0.6114(4) 0.4013(5) 0.3403(5) 0.049(2) Uani 1 1 d . U . . . C6M C 0.5186(5) 0.3485(6) 0.3335(6) 0.064(3) Uani 1 1 d . U . . . H6M H 0.4853 0.3447 0.3301 0.077 Uiso 1 1 calc R U . . . C5M C 0.5608(5) 0.3971(5) 0.3351(6) 0.060(3) Uani 1 1 d . U . . . H5M H 0.5574 0.4268 0.3328 0.072 Uiso 1 1 calc R U . . . C4L C 0.0949(4) 0.3344(4) 0.4910(5) 0.041(2) Uani 1 1 d . U . . . C5L C 0.0470(4) 0.3354(4) 0.4933(6) 0.048(2) Uani 1 1 d . U . . . H5L H 0.0147 0.3045 0.4934 0.058 Uiso 1 1 calc R U . . . C6L C 0.0502(4) 0.3833(4) 0.4953(5) 0.045(2) Uani 1 1 d . U . . . H6L H 0.0191 0.3845 0.4966 0.054 Uiso 1 1 calc R U . . . C1'L C 0.0993(4) 0.4806(4) 0.4961(6) 0.049(2) Uani 1 1 d . U . . . H1'L H 0.1270 0.5044 0.4659 0.058 Uiso 1 1 calc R U . . . O1'L O 0.0510(3) 0.4735(3) 0.4750(3) 0.0497(17) Uani 1 1 d . U . . . C4'L C 0.0245(4) 0.4857(4) 0.5267(5) 0.047(2) Uani 1 1 d . U . . . H4'L H 0.0320 0.5220 0.5219 0.056 Uiso 1 1 calc R U . . . O5'L O -0.0635(5) 0.4530(5) 0.5689(7) 0.114(4) Uani 1 1 d . U . . . H5'L H -0.0516 0.4447 0.6104 0.172 Uiso 1 1 d R U . . . C2L C 0.1444(4) 0.4290(4) 0.4955(5) 0.045(2) Uani 1 1 d . U . . . C2'L C 0.1113(4) 0.5053(4) 0.5655(6) 0.049(2) Uani 1 1 d . U . . . H2'A H 0.1281 0.5433 0.5630 0.059 Uiso 1 1 calc R U . . . H2'B H 0.1340 0.4960 0.5895 0.059 Uiso 1 1 calc R U . . . C4F C 0.0872(4) 0.2059(4) 0.9940(5) 0.042(2) Uani 1 1 d . U . . . C2F C 0.1788(4) 0.2552(4) 0.9873(5) 0.044(2) Uani 1 1 d . U . . . N1F N 0.1796(3) 0.2083(4) 0.9828(5) 0.051(2) Uani 1 1 d . U . . . C6F C 0.1354(5) 0.1618(5) 0.9800(7) 0.064(3) Uani 1 1 d . U . . . H6F H 0.1379 0.1317 0.9738 0.076 Uiso 1 1 calc R U . . . O5H O 0.1867(4) 0.1097(4) 0.1803(7) 0.040(3) Uani 0.5 1 d D U P E 2 H5H2 H 0.1806 0.0973 0.2174 0.060 Uiso 0.5 1 d R U P E 2 C5'H C 0.2397(5) 0.1461(5) 0.1739(7) 0.063(3) Uani 1 1 d D U . F 1 H5HC H 0.2488 0.1745 0.2047 0.076 Uiso 0.5 1 d R U P F 2 H5HD H 0.2459 0.1608 0.1302 0.076 Uiso 0.5 1 d R U P F 2 H5HA H 0.2411 0.1562 0.1285 0.076 Uiso 0.5 1 d R U P F 1 H5HB H 0.2037 0.1202 0.1846 0.076 Uiso 0.5 1 d R U P F 1 C4'H C 0.2763(4) 0.1235(4) 0.1855(6) 0.051(2) Uani 1 1 d . U . . . H4'H H 0.3129 0.1516 0.1800 0.062 Uiso 1 1 calc R U . F 1 O1'H O 0.2651(3) 0.0826(3) 0.1396(4) 0.0538(17) Uani 1 1 d . U . . . C1'H C 0.2713(4) 0.0410(4) 0.1641(6) 0.051(2) Uani 1 1 d . U . . . H1'H H 0.2952 0.0360 0.1353 0.061 Uiso 1 1 calc R U . . . N1H N 0.2200(3) -0.0071(3) 0.1644(4) 0.0425(18) Uani 1 1 d . U . . . C6H C 0.1733(4) -0.0069(4) 0.1660(6) 0.048(2) Uani 1 1 d . U . . . H6H H 0.1742 0.0250 0.1711 0.058 Uiso 1 1 calc R U . . . C5H C 0.1268(4) -0.0509(4) 0.1605(6) 0.046(2) Uani 1 1 d . U . . . H5H H 0.0957 -0.0498 0.1594 0.056 Uiso 1 1 calc R U . . . C4H C 0.1263(4) -0.0988(4) 0.1564(5) 0.038(2) Uani 1 1 d . U . . . N4H N 0.0821(3) -0.1440(3) 0.1512(5) 0.049(2) Uani 1 1 d . U . . . H4H1 H 0.0829 -0.1729 0.1489 0.059 Uiso 1 1 calc R U . . . H4H2 H 0.0525 -0.1447 0.1502 0.059 Uiso 1 1 calc R U . . . C2'H C 0.2961(4) 0.0573(4) 0.2321(6) 0.055(3) Uani 1 1 d . U . . . H2'C H 0.3341 0.0786 0.2290 0.066 Uiso 1 1 calc R U . . . H2'D H 0.2873 0.0267 0.2589 0.066 Uiso 1 1 calc R U . . . N3H N 0.1722(3) -0.0987(3) 0.1579(4) 0.0378(17) Uani 1 1 d . U . . . H3H H 0.1712 -0.1285 0.1558 0.045 Uiso 1 1 calc R U . . . C2H C 0.2204(4) -0.0539(4) 0.1626(5) 0.041(2) Uani 1 1 d . U . . . C1XD C 0.3645(4) 0.5287(4) 0.0088(6) 0.055(3) Uani 1 1 d D U . . . C2P C 0.6306(4) 0.2630(4) 0.1720(5) 0.046(2) Uani 1 1 d . U . . . N1P N 0.6286(3) 0.2163(3) 0.1753(4) 0.048(2) Uani 1 1 d . U . . . C1'P C 0.5758(5) 0.1701(4) 0.1779(6) 0.057(3) Uani 1 1 d . U . . . H1'P H 0.5517 0.1758 0.1506 0.068 Uiso 1 1 calc R U . G 1 C4'P C 0.5360(6) 0.0793(5) 0.1781(10) 0.108(5) Uani 1 1 d D U . A 1 H4'P H 0.5119 0.0631 0.1411 0.129 Uiso 1 1 calc R U . A 1 C6P C 0.6730(5) 0.2120(4) 0.1786(6) 0.055(3) Uani 1 1 d . U . . . H6P H 0.6697 0.1789 0.1822 0.067 Uiso 1 1 calc R U . . . C2'P C 0.5547(6) 0.1561(5) 0.2470(7) 0.081(4) Uani 1 1 d . U . A 1 H20P H 0.5431 0.1798 0.2628 0.097 Uiso 1 1 calc R U . A 1 H21P H 0.5813 0.1576 0.2766 0.097 Uiso 1 1 calc R U . A 1 C5'N C 0.4698(4) 0.0474(4) 0.6619(6) 0.055(3) Uani 1 1 d . U . . . H5N2 H 0.4586 0.0325 0.7053 0.066 Uiso 1 1 calc R U . . . H5N1 H 0.4634 0.0767 0.6578 0.066 Uiso 1 1 calc R U . . . C4'N C 0.5276(4) 0.0673(4) 0.6543(5) 0.047(2) Uani 1 1 d . U . . . H4'N H 0.5342 0.0380 0.6605 0.057 Uiso 1 1 calc R U . . . O1'N O 0.5563(3) 0.1067(3) 0.7027(3) 0.0442(15) Uani 1 1 d . U . . . C1'N C 0.6040(4) 0.1479(4) 0.6786(6) 0.045(2) Uani 1 1 d . U . . . H1'N H 0.6321 0.1532 0.7088 0.054 Uiso 1 1 calc R U . . . C2N C 0.6475(4) 0.2433(3) 0.6759(5) 0.037(2) Uani 1 1 d . U . . . C4N C 0.5984(4) 0.2891(4) 0.6765(5) 0.039(2) Uani 1 1 d . U . . . C5N C 0.5507(4) 0.2399(4) 0.6748(6) 0.049(3) Uani 1 1 d . U . . . H5N H 0.5183 0.2383 0.6737 0.059 Uiso 1 1 calc R U . . . C6N C 0.5537(4) 0.1959(4) 0.6748(5) 0.039(2) Uani 1 1 d . U . . . H6N H 0.5228 0.1635 0.6740 0.047 Uiso 1 1 calc R U . . . C4D C 0.1666(4) 0.2618(4) 0.1545(5) 0.041(2) Uani 1 1 d . U . . . N1D N 0.0729(3) 0.1704(3) 0.1595(4) 0.0411(18) Uani 1 1 d . U . . . C1'D C 0.0198(4) 0.1217(4) 0.1601(6) 0.049(2) Uani 1 1 d . U . . . H1'D H -0.0037 0.1263 0.1302 0.059 Uiso 1 1 calc R U . . . O1'D O 0.0275(3) 0.0798(3) 0.1365(4) 0.0561(18) Uani 1 1 d . U . . . C4'D C 0.0125(5) 0.0394(4) 0.1844(7) 0.067(3) Uani 1 1 d . U . . . H4'D H -0.0243 0.0120 0.1778 0.080 Uiso 1 1 calc R U . H 1 C2'D C -0.0050(4) 0.1070(4) 0.2264(6) 0.055(3) Uani 1 1 d . U . . . H20E H -0.0430 0.0861 0.2227 0.066 Uiso 1 1 calc R U . . . H20F H 0.0039 0.1383 0.2519 0.066 Uiso 1 1 calc R U . . . C2D C 0.0723(4) 0.2175(4) 0.1612(5) 0.043(2) Uani 1 1 d . U . . . N3D N 0.1214(3) 0.2618(3) 0.1588(4) 0.0406(18) Uani 1 1 d . U . . . H3D H 0.1230 0.2918 0.1602 0.049 Uiso 1 1 calc R U . . . C4I C 0.2770(4) 0.4269(4) 0.6692(5) 0.037(2) Uani 1 1 d . U . . . C2I C 0.2278(4) 0.4722(4) 0.6634(5) 0.039(2) Uani 1 1 d . U . . . C1'I C 0.2698(4) 0.5677(4) 0.6672(6) 0.049(2) Uani 1 1 d . U . . . H1'I H 0.2419 0.5624 0.6980 0.059 Uiso 1 1 calc R U . . . O1'I O 0.3188(3) 0.6087(3) 0.6905(4) 0.0531(17) Uani 1 1 d . U . . . C4'I C 0.3470(4) 0.6482(4) 0.6414(6) 0.049(2) Uani 1 1 d . U . . . H4'I H 0.3394 0.6768 0.6473 0.059 Uiso 1 1 calc R U . . . C5'I C 0.4050(4) 0.6702(5) 0.6476(7) 0.064(3) Uani 1 1 d . U . . . H5I1 H 0.4223 0.6966 0.6138 0.077 Uiso 1 1 calc R U . . . H5I2 H 0.4162 0.6878 0.6896 0.077 Uiso 1 1 calc R U . . . C2'I C 0.2583(5) 0.5814(4) 0.6030(7) 0.061(3) Uani 1 1 d . U . . . H2'G H 0.2420 0.6030 0.6073 0.073 Uiso 1 1 calc R U . . . H2'H H 0.2349 0.5500 0.5784 0.073 Uiso 1 1 calc R U . . . C5I C 0.3244(4) 0.4751(4) 0.6697(6) 0.047(2) Uani 1 1 d . U . . . H5I H 0.3567 0.4765 0.6710 0.056 Uiso 1 1 calc R U . . . C6I C 0.3212(4) 0.5201(4) 0.6684(5) 0.043(2) Uani 1 1 d . U . . . H6I H 0.3520 0.5526 0.6698 0.052 Uiso 1 1 calc R U . . . C4C C 0.0741(4) 0.3626(4) 0.1637(5) 0.043(2) Uani 1 1 d . U . . . C2C C 0.1651(4) 0.3998(4) 0.1623(5) 0.044(2) Uani 1 1 d . U . . . C1'C C 0.2264(5) 0.4932(4) 0.1675(7) 0.063(3) Uani 1 1 d . U . . . H1'C H 0.2466 0.4842 0.1372 0.075 Uiso 1 1 calc R U . I 1 C4'C C 0.2529(5) 0.5820(4) 0.1810(7) 0.065(3) Uani 1 1 d . U . B 1 H4'C H 0.2907 0.5999 0.1715 0.078 Uiso 1 1 calc R U . B 1 C5'C C 0.2318(5) 0.6190(4) 0.1719(8) 0.068(3) Uani 1 1 d . U . . . H5C2 H 0.2532 0.6506 0.1973 0.082 Uiso 1 1 calc R U . B 1 H5C1 H 0.2353 0.6292 0.1262 0.082 Uiso 1 1 calc R U . B 1 O5'C O 0.1799(4) 0.5981(4) 0.1903(5) 0.070(2) Uani 1 1 d . U . . . H5'C H 0.1767 0.5903 0.2293 0.106 Uiso 1 1 calc R U . . . C5C C 0.0793(5) 0.4138(5) 0.1682(5) 0.056(3) Uani 1 1 d . U . . . H5C H 0.0500 0.4180 0.1701 0.067 Uiso 1 1 calc R U . . . C6C C 0.1287(5) 0.4556(5) 0.1695(5) 0.055(3) Uani 1 1 d . U . . . H6C H 0.1337 0.4895 0.1715 0.066 Uiso 1 1 calc R U . . . C4G C 0.2229(4) 0.8056(4) 0.1615(5) 0.041(2) Uani 1 1 d . U . . . N1G N 0.1288(3) 0.7162(3) 0.1686(4) 0.0413(18) Uani 1 1 d . U . . . C1'G C 0.0750(4) 0.6708(4) 0.1721(5) 0.045(2) Uani 1 1 d . U . . . H1'G H 0.0511 0.6750 0.1425 0.053 Uiso 1 1 calc R U . . . C4'G C 0.0344(4) 0.5791(4) 0.1728(6) 0.048(2) Uani 1 1 d . U . . . H4'G H 0.0110 0.5647 0.1348 0.058 Uiso 1 1 calc R U . . . C2G C 0.1315(4) 0.7657(4) 0.1601(5) 0.039(2) Uani 1 1 d . U . . . N3G N 0.1808(3) 0.8094(3) 0.1579(4) 0.0401(18) Uani 1 1 d . U . . . C4B C 0.1665(4) 0.2510(4) 0.3220(5) 0.046(2) Uani 1 1 d . U . . . C2B C 0.2066(4) 0.3422(4) 0.3252(5) 0.047(2) Uani 1 1 d . U . . . C1'B C 0.3013(4) 0.3980(5) 0.3199(7) 0.059(3) Uani 1 1 d . U . . . H1'B H 0.2953 0.4227 0.3458 0.071 Uiso 1 1 calc R U . . . O1'B O 0.3427(3) 0.3931(3) 0.3465(4) 0.064(2) Uani 1 1 d . U . . . C4'B C 0.3921(4) 0.4365(4) 0.3305(7) 0.059(3) Uani 1 1 d . U . . . H4'B H 0.4047 0.4601 0.3685 0.071 Uiso 1 1 calc R U . J 1 C5'B C 0.4314(6) 0.4181(7) 0.3168(9) 0.086(4) Uani 1 1 d . U . K 1 H5BD H 0.4653 0.4500 0.3130 0.104 Uiso 0.5 1 d R U P K 1 H5BC H 0.4329 0.4009 0.3566 0.104 Uiso 0.5 1 d R U P K 1 H5BA H 0.4233 0.3994 0.2754 0.104 Uiso 0.5 1 d R U P K 2 H5BB H 0.4660 0.4491 0.3128 0.104 Uiso 0.5 1 d R U P K 2 C2'B C 0.3181(5) 0.4185(6) 0.2508(7) 0.075(4) Uani 1 1 d . U . . . H2'I H 0.2957 0.4307 0.2323 0.090 Uiso 1 1 calc R U . . . H2'J H 0.3177 0.3918 0.2225 0.090 Uiso 1 1 calc R U . . . C5B C 0.2153(4) 0.2541(5) 0.3137(6) 0.053(2) Uani 1 1 d . U . . . H5B H 0.2174 0.2238 0.3076 0.064 Uiso 1 1 calc R U . . . C6B C 0.2587(4) 0.3014(5) 0.3147(6) 0.053(3) Uani 1 1 d . U . . . H6B H 0.2916 0.3043 0.3111 0.063 Uiso 1 1 calc R U . . . O1'F O 0.2271(3) 0.1670(4) 1.0013(5) 0.071(2) Uani 1 1 d . U . . . C5'E C 0.4704(5) 0.5435(5) 0.6373(7) 0.066(3) Uani 1 1 d . U . . . H5E1 H 0.4618 0.5709 0.6453 0.079 Uiso 1 1 calc R U . . . H5E2 H 0.4551 0.5273 0.5956 0.079 Uiso 1 1 calc R U . . . C4'E C 0.5284(4) 0.5675(4) 0.6338(6) 0.049(2) Uani 1 1 d . U . . . H4'E H 0.5374 0.5399 0.6405 0.059 Uiso 1 1 calc R U . . . O1'E O 0.5537(3) 0.6068(2) 0.6836(4) 0.0466(16) Uani 1 1 d . U . . . C1'E C 0.6027(4) 0.6472(4) 0.6636(5) 0.043(2) Uani 1 1 d . U . . . H1'E H 0.6292 0.6507 0.6955 0.051 Uiso 1 1 calc R U . . . C6E C 0.5545(4) 0.6969(4) 0.6634(5) 0.039(2) Uani 1 1 d . U . . . H6E H 0.5232 0.6648 0.6641 0.047 Uiso 1 1 calc R U . . . C5E C 0.5524(4) 0.7420(4) 0.6633(5) 0.045(2) Uani 1 1 d . U . . . H5E H 0.5204 0.7414 0.6639 0.054 Uiso 1 1 calc R U . . . C4E C 0.6006(4) 0.7901(4) 0.6621(5) 0.038(2) Uani 1 1 d . U . . . C2'E C 0.6162(4) 0.6341(4) 0.5973(6) 0.049(2) Uani 1 1 d . U . . . H2'K H 0.6326 0.6126 0.6018 0.059 Uiso 1 1 calc R U . . . H2'L H 0.6398 0.6658 0.5733 0.059 Uiso 1 1 calc R U . . . C2E C 0.6484(3) 0.7427(3) 0.6627(4) 0.0339(19) Uani 1 1 d . U . . . C1XF C 0.6598(5) 0.1326(4) 0.3507(6) 0.058(3) Uani 1 1 d D U . . . C2XF C 0.6220(5) 0.1165(4) 0.4076(6) 0.070(3) Uani 1 1 d D U . . . C4K C 0.2868(4) 0.4285(4) 0.5012(5) 0.044(2) Uani 1 1 d . U . . . C5K C 0.3336(4) 0.4238(5) 0.5067(6) 0.056(3) Uani 1 1 d . U . . . H5K H 0.3668 0.4532 0.5121 0.067 Uiso 1 1 calc R U . . . C6K C 0.3271(4) 0.3766(5) 0.5036(6) 0.055(3) Uani 1 1 d . U . . . H6K H 0.3564 0.3725 0.5068 0.066 Uiso 1 1 calc R U . . . C1'K C 0.2699(5) 0.2788(5) 0.4915(7) 0.060(3) Uani 1 1 d . U . . . H1'K H 0.2426 0.2597 0.4586 0.072 Uiso 1 1 calc R U . . . C2K C 0.2340(4) 0.3371(4) 0.4920(6) 0.048(2) Uani 1 1 d . U . . . O1XC O 0.4636(3) 0.1413(3) 0.5238(5) 0.071(2) Uani 1 1 d . U . . . C1XA C 0.4358(6) 0.6019(6) 0.4907(7) 0.077(3) Uani 1 1 d D U . . . O1XA O 0.4010(5) 0.5658(6) 0.5245(6) 0.109(4) Uani 1 1 d . U . . . C5'G C 0.0513(5) 0.5422(5) 0.1933(7) 0.069(3) Uani 1 1 d . U . . . H5G1 H 0.0721 0.5554 0.2329 0.083 Uiso 1 1 calc R U . . . H5G2 H 0.0204 0.5088 0.2037 0.083 Uiso 1 1 calc R U . . . C4'K C 0.3342(6) 0.2556(6) 0.5141(7) 0.068(3) Uani 1 1 d . U . . . H4'K H 0.3223 0.2189 0.5025 0.082 Uiso 1 1 calc R U . . . C1'F C 0.2328(5) 0.2141(5) 0.9781(7) 0.067(3) Uani 1 1 d . U . . . H1'F H 0.2578 0.2434 1.0055 0.081 Uiso 1 1 calc R U . . . C5'K C 0.4001(7) 0.2939(11) 0.5139(8) 0.134(8) Uani 1 1 d . U . . . H5K2 H 0.4137 0.2962 0.4700 0.161 Uiso 1 1 calc R U . . . H5K1 H 0.4099 0.3291 0.5285 0.161 Uiso 1 1 calc R U . . . C2'K C 0.2514(5) 0.2482(5) 0.5557(7) 0.065(3) Uani 1 1 d . U . . . H2'M H 0.2295 0.2107 0.5477 0.078 Uiso 1 1 calc R U . . . H2'N H 0.2319 0.2602 0.5820 0.078 Uiso 1 1 calc R U . . . C2XA C 0.4531(6) 0.5857(5) 0.4293(6) 0.084(4) Uani 1 1 d D U . . . O5'F O 0.2254(6) 0.0807(5) 0.9249(7) 0.117(4) Uani 1 1 d . U . . . H5'F H 0.1982 0.0820 0.9266 0.175 Uiso 1 1 calc R U . . . C1XC C 0.4375(5) 0.0984(5) 0.4956(6) 0.062(3) Uani 1 1 d D U . . . F1XD F 0.4140(4) 0.5191(8) 0.0905(8) 0.244(10) Uani 1 1 d D U . . . F2XC F 0.3987(8) 0.0915(11) 0.3941(9) 0.311(13) Uani 1 1 d D U . . . C2XC C 0.4425(8) 0.0994(6) 0.4227(7) 0.151(7) Uani 1 1 d D U . . . F3XD F 0.3319(5) 0.4748(6) 0.1034(7) 0.204(8) Uani 1 1 d D U . . . C5'D C 0.0492(6) 0.0161(6) 0.1743(12) 0.117(6) Uani 1 1 d D U . L 1 H5DB H 0.0544 0.0127 0.1280 0.140 Uiso 0.5 1 d R U P L 1 H5DA H 0.0833 0.0387 0.1942 0.140 Uiso 0.5 1 d R U P L 1 H5DD H 0.0381 -0.0136 0.2037 0.140 Uiso 0.5 1 d R U P L 2 H5DC H 0.0452 0.0028 0.1299 0.140 Uiso 0.5 1 d R U P L 2 O1XB O 0.3792(4) 0.0432(4) -0.0254(7) 0.099(3) Uani 1 1 d . U . . . C2'C C 0.2534(6) 0.5050(5) 0.2329(8) 0.078(4) Uani 1 1 d . U . B 1 H2'O H 0.2910 0.5194 0.2278 0.094 Uiso 1 1 calc R U . B 1 H2'P H 0.2393 0.4736 0.2597 0.094 Uiso 1 1 calc R U . B 1 C1XB C 0.4184(5) 0.0743(5) 0.0061(7) 0.080(3) Uani 1 1 d D U . . . O2XB O 0.4652(4) 0.0949(4) -0.0108(6) 0.094(3) Uani 1 1 d . U . . . F2XB F 0.3906(6) 0.0486(7) 0.1150(8) 0.203(8) Uani 1 1 d D U . . . F3XB F 0.3704(5) 0.1012(6) 0.0744(7) 0.169(5) Uani 1 1 d D U . . . C2XB C 0.4087(6) 0.0885(8) 0.0742(8) 0.125(5) Uani 1 1 d D U . . . F1XB F 0.4508(5) 0.1274(8) 0.1004(7) 0.230(10) Uani 1 1 d D U . . . C2XD C 0.3706(6) 0.5197(7) 0.0792(7) 0.122(6) Uani 1 1 d D U . . . F2XD F 0.3717(10) 0.5575(8) 0.1155(8) 0.304(11) Uani 1 1 d D U . . . O5'B O 0.4326(7) 0.3872(7) 0.3673(11) 0.081(5) Uani 0.5 1 d . U P M 2 H5B2 H 0.4412 0.4038 0.4017 0.121 Uiso 0.5 1 d R U P M 2 C1'M C 0.4791(4) 0.2508(6) 0.3335(8) 0.073(3) Uani 1 1 d . U . . . H1'M H 0.4865 0.2277 0.3604 0.088 Uiso 1 1 calc R U . N 1 C2'M C 0.4694(6) 0.2317(10) 0.2624(10) 0.140(7) Uani 1 1 d . U . D 1 H2'Q H 0.4993 0.2555 0.2357 0.168 Uiso 1 1 calc R U . D 1 H2'R H 0.4660 0.1971 0.2600 0.168 Uiso 1 1 calc R U . D 1 O5'P O 0.5706(8) 0.0247(7) 0.1511(10) 0.167(7) Uani 1 1 d D U . . . H5'P H 0.5464 0.0095 0.1250 0.250 Uiso 1 1 calc R U . . . C5'P C 0.5546(8) 0.0399(7) 0.2006(12) 0.144(9) Uani 1 1 d D U . . . H5P1 H 0.5828 0.0570 0.2322 0.172 Uiso 1 1 calc R U . A 1 H5P2 H 0.5256 0.0096 0.2216 0.172 Uiso 1 1 calc R U . A 1 F3XC F 0.4482(10) 0.0602(6) 0.3992(9) 0.274(11) Uani 1 1 d D U . . . O1XG O 0.1438(4) 0.0465(4) 0.3451(6) 0.092(3) Uani 1 1 d . U . . . O2XG O 0.1620(5) 0.1243(4) 0.3058(6) 0.092(3) Uani 1 1 d . U . . . C1XG C 0.1618(5) 0.0939(4) 0.3489(7) 0.065(3) Uani 1 1 d D U . . . F1XG F 0.2335(5) 0.1657(4) 0.4021(6) 0.158(5) Uani 1 1 d D U . . . C2XG C 0.1896(6) 0.1204(6) 0.4101(8) 0.102(4) Uani 1 1 d D U . . . F2XG F 0.1589(7) 0.1320(11) 0.4448(9) 0.294(12) Uani 1 1 d D U . . . F3XG F 0.2044(7) 0.0940(6) 0.4452(9) 0.246(10) Uani 1 1 d D U . . . O1XE O 0.2987(4) 0.2893(5) 0.1541(7) 0.103(4) Uani 1 1 d . U . . . O2XE O 0.3808(6) 0.3084(9) 0.1720(9) 0.191(10) Uani 1 1 d . U . . . C1XE C 0.3446(6) 0.3090(7) 0.1421(9) 0.094(5) Uani 1 1 d D U . . . F3XE F 0.4111(6) 0.3824(8) 0.0869(11) 0.270(12) Uani 1 1 d D U . . . F1XE F 0.3312(6) 0.3626(9) 0.0676(11) 0.251(10) Uani 1 1 d D U . . . F2XE F 0.3634(13) 0.3173(10) 0.0285(10) 0.346(15) Uani 1 1 d D U . . . C2XE C 0.3638(8) 0.3440(9) 0.0814(10) 0.153(7) Uani 1 1 d D U . . . O5'D O 0.1037(8) 0.0520(11) 0.1844(15) 0.131(10) Uani 0.5 1 d D U P O 2 H5D2 H 0.1086 0.0632 0.2221 0.196 Uiso 0.5 1 d R U P O 2 O5D O 0.0290(15) -0.0295(13) 0.209(2) 0.198(18) Uani 0.5 1 d D U P L 1 H5D1 H 0.0050 -0.0522 0.1843 0.297 Uiso 0.5 1 d R U P L 1 O5'H O 0.2584(13) 0.1898(9) 0.2141(13) 0.120(9) Uani 0.5 1 d . U P F 1 H5H1 H 0.2720 0.2269 0.1989 0.180 Uiso 0.5 1 d R U P F 1 S3'M S 0.4198(3) 0.2292(4) 0.2360(4) 0.0657(16) Uani 0.5 1 d . U P D 1 S3MA S 0.4012(3) 0.1932(3) 0.2557(4) 0.075(2) Uani 0.5 1 d . U P P 2 O5'K O 0.4187(6) 0.2735(7) 0.5523(8) 0.140(5) Uani 1 1 d . U . . . H5'K H 0.4069 0.2716 0.5892 0.210 Uiso 1 1 calc R U . . . O5B O 0.429(2) 0.3876(17) 0.271(2) 0.188(14) Uani 0.5 1 d . U P K 1 H5B1 H 0.4023 0.3590 0.2734 0.283 Uiso 0.5 1 d R U P K 1 O2XH O 0.1300(6) 0.1248(5) 0.8100(9) 0.140(5) Uani 1 1 d . U . . . C2XH C 0.1911(10) 0.1334(11) 0.7393(12) 0.201(7) Uani 1 1 d D U . . . F1XH F 0.2391(8) 0.1404(11) 0.7533(10) 0.271(11) Uani 1 1 d D U . . . F2XH F 0.2008(9) 0.1822(9) 0.7251(10) 0.271(10) Uani 1 1 d D U . . . O1XH O 0.1322(16) 0.0481(11) 0.7970(15) 0.295(13) Uani 1 1 d . U . . . C1XH C 0.1491(13) 0.1009(11) 0.7896(15) 0.192(8) Uani 1 1 d D U . . . F3XH F 0.1769(11) 0.1034(13) 0.6868(12) 0.387(16) Uani 1 1 d D U . . . S3CA S 0.2588(7) 0.5650(6) 0.2594(9) 0.108(5) Uani 0.5 1 d . U P Q 2 S3PA S 0.5217(9) 0.0993(8) 0.2580(12) 0.187(8) Uani 0.5 1 d . U P R 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S3'K 0.073(2) 0.094(2) 0.071(2) 0.0009(18) -0.0046(17) 0.055(2) S3'A 0.0535(16) 0.0515(15) 0.0596(17) -0.0007(13) -0.0055(13) 0.0210(13) S3'J 0.088(2) 0.0436(17) 0.129(3) -0.0022(19) 0.035(2) 0.0296(17) S3'O 0.0542(16) 0.0486(15) 0.0693(18) -0.0086(14) -0.0079(14) 0.0267(13) S3'L 0.0453(14) 0.0577(16) 0.0516(15) -0.0046(13) -0.0069(12) 0.0270(13) S3'H 0.0546(16) 0.0475(15) 0.0655(17) -0.0038(13) -0.0086(14) 0.0274(13) S3'P 0.030(2) 0.024(3) 0.073(4) -0.001(3) 0.009(3) -0.001(2) S3'N 0.0432(13) 0.0449(14) 0.0487(14) -0.0040(11) 0.0028(11) 0.0177(11) S3'D 0.0567(18) 0.073(2) 0.087(2) 0.0239(18) 0.0055(17) 0.0310(16) S3'I 0.0647(18) 0.0562(17) 0.0719(19) 0.0085(15) -0.0093(15) 0.0304(15) S3'C 0.039(3) 0.040(4) 0.069(4) -0.001(3) -0.004(3) 0.011(3) S3'G 0.0506(16) 0.0423(15) 0.087(2) -0.0041(15) 0.0252(15) 0.0085(13) S3'B 0.0503(17) 0.0612(19) 0.109(3) 0.0254(19) -0.0041(18) 0.0126(15) S3'F 0.095(3) 0.111(3) 0.152(4) 0.052(3) 0.057(3) 0.078(3) S3'E 0.0593(17) 0.0486(15) 0.0597(16) -0.0017(13) 0.0024(14) 0.0238(13) O2A 0.030(3) 0.048(4) 0.086(6) 0.007(4) 0.004(4) 0.016(3) N4J 0.047(5) 0.051(5) 0.071(6) -0.003(5) -0.001(5) 0.025(4) O2XD 0.056(5) 0.070(6) 0.071(6) 0.020(5) 0.004(4) 0.002(4) N4P 0.045(5) 0.047(5) 0.069(6) -0.003(4) -0.005(4) 0.022(4) O1'P 0.087(6) 0.041(4) 0.069(5) -0.005(4) 0.016(4) 0.023(4) O2P 0.038(4) 0.050(4) 0.111(7) 0.002(4) 0.006(4) 0.025(4) N4D 0.035(4) 0.040(4) 0.070(6) 0.007(4) 0.004(4) 0.018(4) N4G 0.042(4) 0.036(4) 0.077(6) -0.001(4) 0.007(4) 0.017(4) O2G 0.040(4) 0.035(4) 0.100(6) 0.002(4) 0.010(4) 0.022(3) F2XF 0.100(6) 0.052(4) 0.125(7) -0.008(4) 0.039(5) 0.011(4) F1XF 0.117(7) 0.064(4) 0.120(7) 0.006(5) 0.058(6) 0.047(5) F3XF 0.132(8) 0.151(9) 0.061(5) 0.011(5) 0.016(5) 0.060(7) O2XF 0.134(9) 0.061(5) 0.082(6) 0.016(5) 0.041(6) 0.058(6) O1'K 0.069(5) 0.086(6) 0.057(4) -0.008(4) -0.009(4) 0.054(5) O2XA 0.086(7) 0.082(6) 0.173(12) -0.062(7) -0.015(7) 0.048(6) N4A 0.034(4) 0.043(4) 0.054(5) 0.007(4) 0.005(4) 0.013(4) F2XA 0.201(11) 0.080(5) 0.107(7) -0.009(5) 0.006(7) 0.086(7) N3A 0.030(4) 0.042(4) 0.035(4) -0.002(3) 0.003(3) 0.013(3) O1W 0.095(7) 0.076(6) 0.093(7) -0.003(5) -0.013(6) 0.057(6) C5A 0.026(4) 0.042(5) 0.055(6) 0.012(4) 0.008(4) 0.015(4) O2W 0.063(5) 0.050(4) 0.092(6) 0.005(4) 0.008(5) 0.029(4) O1'J 0.088(6) 0.042(4) 0.066(5) 0.001(4) 0.007(4) 0.022(4) O5'G 0.072(5) 0.055(5) 0.100(7) 0.002(5) 0.006(5) 0.040(4) C5J 0.038(5) 0.054(6) 0.064(7) -0.008(5) -0.008(5) 0.019(4) F1XA 0.300(16) 0.210(14) 0.087(7) -0.054(8) -0.091(10) 0.166(13) O2J 0.040(4) 0.035(4) 0.126(8) -0.007(4) -0.020(4) 0.013(3) O2O 0.036(3) 0.045(4) 0.078(5) -0.004(4) -0.006(3) 0.025(3) O4W 0.044(4) 0.060(5) 0.155(10) -0.018(6) -0.014(5) 0.031(4) O1'M 0.036(4) 0.119(8) 0.075(5) -0.020(5) -0.008(4) 0.035(4) O3W 0.050(6) 0.134(10) 0.157(11) 0.043(9) 0.017(6) 0.051(6) N4M 0.066(6) 0.054(5) 0.089(7) -0.008(5) -0.014(6) 0.037(5) F1XC 0.289(17) 0.108(8) 0.091(8) 0.016(7) 0.031(10) -0.014(10) O2M 0.045(4) 0.050(4) 0.096(6) -0.008(4) -0.008(4) 0.025(4) O2L 0.033(4) 0.048(4) 0.097(6) -0.003(4) 0.003(4) 0.018(3) F3XA 0.194(10) 0.093(7) 0.124(9) 0.016(6) 0.072(8) 0.043(7) N4F 0.040(4) 0.036(4) 0.085(7) -0.008(4) -0.001(4) 0.014(4) N3F 0.042(4) 0.040(4) 0.049(5) -0.008(4) 0.001(4) 0.027(4) O2F 0.047(4) 0.045(4) 0.098(6) 0.001(4) 0.012(4) 0.027(4) O2H 0.042(4) 0.042(4) 0.078(5) -0.011(4) -0.011(4) 0.025(3) O1XD 0.051(5) 0.074(6) 0.096(7) 0.019(5) -0.015(5) 0.004(4) C5P 0.063(6) 0.041(5) 0.060(6) -0.001(5) 0.001(5) 0.032(5) O5'N 0.049(4) 0.051(4) 0.084(6) 0.001(4) 0.006(4) 0.019(4) O2N 0.035(3) 0.038(4) 0.092(6) -0.013(4) -0.006(4) 0.021(3) C5D 0.049(5) 0.041(5) 0.066(7) 0.004(5) 0.016(5) 0.028(4) O2D 0.037(4) 0.049(4) 0.079(5) 0.006(4) 0.005(3) 0.027(3) O5'I 0.046(4) 0.067(5) 0.074(5) -0.004(4) -0.005(4) 0.030(4) O2I 0.035(3) 0.047(4) 0.083(5) 0.011(4) 0.001(4) 0.020(3) O2C 0.045(4) 0.038(4) 0.101(6) -0.006(4) -0.005(4) 0.024(3) C5G 0.049(5) 0.041(5) 0.056(6) 0.005(5) 0.006(5) 0.027(4) C6G 0.044(5) 0.032(5) 0.055(6) 0.007(4) 0.004(5) 0.018(4) O2B 0.047(4) 0.050(4) 0.100(7) -0.010(4) -0.002(4) 0.027(4) O5'E 0.061(5) 0.047(4) 0.092(6) 0.011(4) 0.008(4) 0.015(4) O2E 0.039(4) 0.036(4) 0.080(5) 0.002(3) -0.004(4) 0.021(3) O1XF 0.085(6) 0.052(5) 0.121(8) 0.025(5) 0.044(6) 0.039(5) N4K 0.048(5) 0.059(5) 0.082(7) 0.005(5) 0.002(5) 0.029(4) O2K 0.047(4) 0.058(5) 0.096(6) -0.007(4) -0.015(4) 0.028(4) N4O 0.031(4) 0.049(5) 0.073(6) 0.000(4) 0.003(4) 0.022(4) N3O 0.034(4) 0.039(4) 0.052(5) 0.002(4) 0.001(4) 0.024(3) N1O 0.035(4) 0.034(4) 0.053(5) -0.006(3) -0.004(4) 0.017(3) C1'O 0.036(5) 0.042(5) 0.075(7) -0.002(5) 0.002(5) 0.018(4) O1'O 0.063(5) 0.048(4) 0.061(4) 0.002(3) 0.004(4) 0.033(4) O5'M 0.113(9) 0.112(9) 0.167(13) 0.035(9) 0.004(9) 0.078(8) N4L 0.045(5) 0.043(4) 0.062(5) -0.004(4) -0.007(4) 0.024(4) N1L 0.034(4) 0.043(4) 0.058(5) -0.008(4) -0.007(4) 0.021(3) C5'L 0.036(5) 0.100(10) 0.079(8) -0.022(7) -0.013(5) 0.034(6) N3L 0.025(4) 0.050(4) 0.051(5) 0.000(4) 0.000(3) 0.022(3) C5F 0.052(6) 0.043(5) 0.070(7) 0.001(5) 0.012(6) 0.024(5) C4P 0.045(5) 0.048(5) 0.046(6) 0.007(5) 0.004(5) 0.027(4) N3P 0.039(4) 0.037(4) 0.057(5) 0.002(4) 0.004(4) 0.022(3) N1N 0.032(4) 0.037(4) 0.051(5) 0.002(3) 0.003(3) 0.019(3) N3N 0.023(3) 0.030(4) 0.055(5) 0.002(3) 0.008(3) 0.011(3) N4N 0.043(5) 0.040(4) 0.080(7) -0.002(4) -0.002(5) 0.024(4) C2'N 0.032(4) 0.032(5) 0.064(6) -0.002(4) 0.001(4) 0.013(4) C6D 0.044(5) 0.049(5) 0.067(7) 0.010(5) 0.002(5) 0.032(4) N4I 0.035(4) 0.037(4) 0.064(6) 0.007(4) 0.005(4) 0.016(4) N3I 0.033(4) 0.031(4) 0.055(5) -0.001(4) 0.004(4) 0.012(3) N1I 0.033(4) 0.029(4) 0.069(6) -0.001(4) 0.000(4) 0.015(3) N4C 0.059(5) 0.065(6) 0.067(6) -0.001(5) 0.003(5) 0.042(5) N3C 0.053(4) 0.045(4) 0.051(5) -0.003(4) 0.002(4) 0.035(4) N1C 0.058(5) 0.037(4) 0.058(5) -0.007(4) -0.007(4) 0.029(4) O1'C 0.067(5) 0.048(4) 0.059(4) 0.001(3) 0.001(4) 0.027(4) O1'G 0.052(4) 0.028(3) 0.065(5) -0.003(3) 0.017(3) 0.011(3) C2'G 0.061(7) 0.038(5) 0.074(7) -0.010(5) 0.023(6) 0.010(5) N4B 0.051(5) 0.044(5) 0.085(7) 0.012(5) 0.012(5) 0.026(4) N3B 0.039(4) 0.047(4) 0.065(6) 0.007(4) 0.004(4) 0.026(4) N1B 0.039(4) 0.046(4) 0.062(5) 0.013(4) 0.006(4) 0.025(4) C2'F 0.087(9) 0.104(10) 0.111(10) 0.036(8) 0.042(8) 0.079(9) C4'F 0.053(6) 0.063(6) 0.101(9) 0.002(6) 0.008(6) 0.041(6) C5'F 0.079(8) 0.068(7) 0.083(8) 0.017(6) 0.019(6) 0.046(7) N1E 0.028(4) 0.029(4) 0.058(5) -0.004(3) -0.001(3) 0.014(3) N4E 0.044(5) 0.048(5) 0.069(6) -0.004(4) 0.000(4) 0.034(4) N3E 0.027(4) 0.034(4) 0.050(4) 0.003(3) 0.002(3) 0.015(3) N1K 0.040(4) 0.058(5) 0.062(5) -0.005(4) -0.004(4) 0.030(4) N3K 0.037(4) 0.051(4) 0.059(5) 0.003(4) -0.007(4) 0.024(4) O2XC 0.068(5) 0.052(5) 0.090(6) 0.015(4) 0.008(5) 0.015(4) C4A 0.031(4) 0.051(5) 0.036(5) 0.002(4) 0.000(4) 0.020(4) C2A 0.034(4) 0.040(5) 0.043(5) 0.007(4) 0.008(4) 0.014(4) N1A 0.027(3) 0.035(4) 0.049(5) -0.002(3) 0.002(3) 0.008(3) C1'A 0.035(5) 0.039(5) 0.066(6) -0.009(4) -0.003(4) 0.017(4) O1'A 0.048(4) 0.039(3) 0.056(4) -0.010(3) 0.002(3) 0.017(3) C4'A 0.051(5) 0.031(5) 0.070(6) -0.007(4) -0.008(5) 0.022(4) C5'A 0.048(5) 0.044(6) 0.069(7) -0.005(5) -0.007(5) 0.013(5) O5'A 0.052(4) 0.051(4) 0.065(5) 0.005(4) -0.005(4) 0.026(4) C2'A 0.041(5) 0.039(5) 0.086(7) -0.009(5) -0.011(5) 0.017(4) C6A 0.025(4) 0.036(5) 0.055(6) 0.000(4) 0.005(4) 0.010(4) O5'J 0.072(6) 0.135(10) 0.113(9) -0.021(8) 0.002(6) 0.052(7) C5'J 0.067(7) 0.052(6) 0.106(10) -0.004(7) 0.011(7) 0.027(5) C4'J 0.058(6) 0.045(6) 0.099(9) 0.003(6) 0.014(6) 0.018(5) C1'J 0.056(6) 0.041(5) 0.071(7) -0.004(5) -0.012(6) 0.017(5) N1'J 0.044(4) 0.034(4) 0.069(6) -0.010(4) -0.012(4) 0.014(4) C6J 0.036(5) 0.046(5) 0.064(7) -0.009(5) -0.006(5) 0.005(4) C4J 0.037(5) 0.049(5) 0.050(6) -0.005(5) -0.003(4) 0.019(4) C2'J 0.073(8) 0.042(6) 0.091(7) -0.005(5) 0.024(7) 0.022(6) C2J 0.034(5) 0.035(5) 0.058(6) 0.000(5) 0.003(5) 0.007(4) N3J 0.030(4) 0.039(4) 0.054(5) -0.002(4) -0.006(4) 0.012(3) C4O 0.044(5) 0.043(5) 0.051(6) -0.002(5) -0.006(4) 0.028(4) C2O 0.039(5) 0.035(5) 0.055(6) -0.010(4) -0.009(4) 0.015(4) C4'O 0.047(5) 0.036(5) 0.075(7) 0.008(5) 0.008(5) 0.017(4) C5'O 0.074(7) 0.060(7) 0.091(9) 0.013(7) 0.002(7) 0.042(6) O5'O 0.082(6) 0.096(8) 0.130(9) 0.003(7) -0.003(6) 0.057(6) C2'O 0.035(5) 0.037(5) 0.085(7) -0.013(5) -0.014(5) 0.022(4) C5O 0.038(5) 0.048(5) 0.065(6) -0.009(5) -0.003(5) 0.031(4) C6O 0.040(5) 0.044(5) 0.074(7) -0.015(5) -0.010(5) 0.030(4) C5'M 0.042(6) 0.081(8) 0.090(9) -0.005(7) -0.004(6) 0.027(6) C4'M 0.041(5) 0.063(7) 0.100(8) -0.016(6) -0.002(5) 0.021(5) N1M 0.042(4) 0.065(5) 0.061(6) -0.001(5) -0.011(4) 0.029(4) C2M 0.042(5) 0.059(6) 0.063(7) -0.005(5) 0.000(5) 0.030(5) N3M 0.039(4) 0.049(4) 0.048(5) 0.000(4) 0.004(4) 0.026(4) C4M 0.051(5) 0.058(6) 0.041(5) 0.000(5) 0.000(5) 0.030(5) C6M 0.060(6) 0.083(7) 0.065(7) -0.003(6) -0.005(6) 0.047(6) C5M 0.059(6) 0.079(7) 0.065(7) -0.014(6) -0.008(6) 0.051(5) C4L 0.036(5) 0.042(5) 0.048(5) 0.001(4) -0.006(4) 0.023(4) C5L 0.036(5) 0.044(5) 0.063(7) 0.002(5) 0.001(5) 0.019(4) C6L 0.035(5) 0.042(5) 0.060(6) 0.001(5) -0.002(5) 0.020(4) C1'L 0.048(5) 0.045(5) 0.063(6) 0.011(5) -0.002(5) 0.031(5) O1'L 0.053(4) 0.063(4) 0.046(4) 0.006(3) 0.000(3) 0.039(4) C4'L 0.043(5) 0.051(6) 0.060(6) -0.013(5) -0.014(4) 0.033(5) O5'L 0.086(7) 0.119(9) 0.151(11) -0.038(8) 0.004(7) 0.060(7) C2L 0.037(5) 0.051(5) 0.054(6) 0.001(5) 0.004(4) 0.027(4) C2'L 0.044(5) 0.035(5) 0.071(6) -0.004(4) -0.013(5) 0.021(4) C4F 0.041(5) 0.043(5) 0.047(5) -0.004(4) 0.009(4) 0.024(4) C2F 0.048(5) 0.041(5) 0.049(6) -0.003(4) 0.004(5) 0.027(4) N1F 0.047(5) 0.053(5) 0.066(6) 0.004(4) 0.013(4) 0.035(4) C6F 0.065(6) 0.044(5) 0.094(9) -0.005(6) 0.002(7) 0.036(5) O5H 0.035(7) 0.032(6) 0.066(9) -0.023(6) -0.022(6) 0.026(6) C5'H 0.088(9) 0.052(6) 0.065(7) -0.001(5) -0.011(6) 0.047(6) C4'H 0.049(6) 0.030(5) 0.068(6) 0.007(4) 0.001(5) 0.014(4) O1'H 0.061(4) 0.043(4) 0.066(4) 0.007(3) 0.001(4) 0.033(4) C1'H 0.050(5) 0.039(5) 0.071(6) 0.010(5) 0.006(5) 0.027(4) N1H 0.036(4) 0.033(4) 0.062(5) -0.004(4) 0.004(4) 0.019(3) C6H 0.052(5) 0.038(5) 0.065(6) -0.010(5) -0.008(5) 0.030(4) C5H 0.040(5) 0.039(5) 0.072(7) 0.001(5) -0.003(5) 0.028(4) C4H 0.031(4) 0.038(5) 0.048(5) -0.009(4) -0.003(4) 0.019(4) N4H 0.029(4) 0.038(4) 0.082(6) -0.005(4) -0.002(4) 0.017(3) C2'H 0.040(5) 0.037(5) 0.090(7) 0.001(5) -0.010(5) 0.021(4) N3H 0.042(4) 0.027(4) 0.052(5) -0.009(3) -0.012(4) 0.023(3) C2H 0.038(5) 0.034(4) 0.054(6) -0.003(4) -0.003(4) 0.020(4) C1XD 0.032(5) 0.050(6) 0.069(6) 0.004(5) -0.007(5) 0.012(4) C2P 0.051(5) 0.040(5) 0.052(6) 0.007(4) 0.009(5) 0.028(4) N1P 0.054(5) 0.035(4) 0.058(5) 0.007(4) 0.012(4) 0.024(4) C1'P 0.058(6) 0.046(5) 0.066(7) 0.011(5) 0.018(5) 0.025(5) C4'P 0.078(9) 0.050(6) 0.166(14) -0.013(7) 0.054(9) 0.010(6) C6P 0.060(6) 0.045(5) 0.068(7) 0.009(5) 0.006(6) 0.031(5) C2'P 0.089(9) 0.047(6) 0.081(8) 0.006(6) 0.035(7) 0.014(6) C5'N 0.041(5) 0.039(5) 0.067(7) 0.000(5) 0.001(5) 0.007(4) C4'N 0.050(5) 0.030(5) 0.058(6) 0.002(4) -0.001(5) 0.018(4) O1'N 0.047(4) 0.038(3) 0.046(4) 0.005(3) 0.002(3) 0.020(3) C1'N 0.029(4) 0.039(5) 0.067(6) 0.001(4) -0.003(4) 0.017(4) C2N 0.032(4) 0.029(4) 0.051(5) -0.003(4) 0.003(4) 0.016(4) C4N 0.032(4) 0.034(4) 0.053(6) -0.006(4) -0.003(4) 0.018(4) C5N 0.031(4) 0.046(5) 0.075(7) -0.011(5) 0.001(5) 0.022(4) C6N 0.029(4) 0.038(5) 0.046(5) -0.001(4) 0.001(4) 0.014(4) C4D 0.038(5) 0.043(5) 0.047(5) 0.003(4) 0.000(4) 0.024(4) N1D 0.033(4) 0.035(4) 0.057(5) 0.003(4) 0.000(3) 0.018(3) C1'D 0.036(5) 0.037(5) 0.075(6) -0.007(5) -0.004(5) 0.018(4) O1'D 0.059(4) 0.035(3) 0.075(5) -0.008(3) 0.002(4) 0.024(3) C4'D 0.054(6) 0.036(5) 0.107(8) 0.013(5) 0.020(6) 0.020(5) C2'D 0.035(5) 0.045(6) 0.074(7) -0.004(5) 0.003(5) 0.012(4) C2D 0.038(5) 0.037(5) 0.053(6) 0.004(4) 0.004(4) 0.018(4) N3D 0.034(4) 0.036(4) 0.056(5) 0.002(4) 0.000(4) 0.020(3) C4I 0.031(4) 0.039(5) 0.042(5) 0.007(4) 0.003(4) 0.019(4) C2I 0.031(4) 0.037(5) 0.051(6) 0.000(4) 0.001(4) 0.017(4) C1'I 0.039(5) 0.038(5) 0.077(6) -0.001(5) 0.007(5) 0.024(4) O1'I 0.048(4) 0.035(3) 0.071(5) 0.002(3) -0.003(3) 0.016(3) C4'I 0.041(5) 0.035(5) 0.071(6) 0.008(4) 0.000(5) 0.019(4) C5'I 0.047(5) 0.046(6) 0.085(8) 0.012(6) 0.000(5) 0.013(5) C2'I 0.052(6) 0.045(6) 0.096(8) 0.002(5) -0.012(5) 0.033(5) C5I 0.024(4) 0.040(5) 0.068(7) 0.008(5) 0.004(4) 0.011(4) C6I 0.028(4) 0.028(4) 0.067(7) 0.001(4) -0.005(4) 0.009(4) C4C 0.049(5) 0.050(5) 0.033(5) 0.003(4) 0.000(4) 0.027(4) C2C 0.058(5) 0.040(5) 0.044(5) -0.002(4) 0.008(5) 0.031(4) C1'C 0.067(6) 0.041(5) 0.078(7) -0.006(5) -0.010(6) 0.025(5) C4'C 0.048(6) 0.039(5) 0.097(8) 0.010(5) 0.007(6) 0.014(5) C5'C 0.057(6) 0.035(5) 0.100(10) 0.002(6) -0.019(6) 0.012(5) O5'C 0.071(5) 0.076(6) 0.071(5) -0.004(5) -0.001(4) 0.042(5) C5C 0.075(6) 0.062(6) 0.054(6) -0.005(5) -0.005(6) 0.051(5) C6C 0.077(6) 0.052(6) 0.055(6) -0.006(5) -0.011(6) 0.046(5) C4G 0.046(5) 0.034(4) 0.042(5) 0.010(4) 0.008(4) 0.018(4) N1G 0.042(4) 0.026(4) 0.052(5) 0.003(3) 0.003(4) 0.015(3) C1'G 0.040(5) 0.031(4) 0.060(6) -0.006(4) 0.004(4) 0.017(4) C4'G 0.037(5) 0.035(5) 0.063(6) -0.006(4) 0.004(5) 0.011(4) C2G 0.049(5) 0.027(4) 0.045(5) 0.002(4) 0.002(4) 0.021(4) N3G 0.037(4) 0.034(4) 0.049(5) 0.007(4) 0.009(4) 0.018(3) C4B 0.041(5) 0.050(5) 0.053(6) 0.001(5) -0.002(5) 0.027(4) C2B 0.048(5) 0.048(5) 0.052(6) -0.001(5) -0.002(5) 0.030(4) C1'B 0.041(5) 0.055(6) 0.082(7) 0.007(6) -0.007(5) 0.023(4) O1'B 0.038(4) 0.074(5) 0.068(5) 0.020(4) -0.005(4) 0.020(4) C4'B 0.044(5) 0.045(6) 0.079(8) -0.006(5) -0.017(5) 0.015(4) C5'B 0.074(8) 0.100(11) 0.096(11) 0.019(8) 0.009(8) 0.052(8) C2'B 0.049(6) 0.073(8) 0.086(8) 0.024(7) -0.012(6) 0.018(6) C5B 0.053(5) 0.055(6) 0.063(7) 0.008(5) 0.002(5) 0.035(5) C6B 0.043(5) 0.067(6) 0.063(7) 0.013(6) 0.006(5) 0.038(5) O1'F 0.064(5) 0.077(5) 0.092(6) 0.024(5) 0.020(4) 0.051(5) C5'E 0.047(6) 0.062(7) 0.083(9) 0.017(6) -0.001(5) 0.023(5) C4'E 0.042(5) 0.035(5) 0.069(6) -0.001(4) -0.005(5) 0.018(4) O1'E 0.044(4) 0.027(3) 0.059(4) 0.007(3) 0.012(3) 0.011(3) C1'E 0.031(4) 0.032(4) 0.060(6) 0.003(4) 0.005(4) 0.011(4) C6E 0.027(4) 0.038(5) 0.051(5) -0.002(4) 0.001(4) 0.016(4) C5E 0.034(4) 0.048(5) 0.060(6) -0.002(5) 0.003(5) 0.025(4) C4E 0.042(5) 0.037(4) 0.042(5) 0.001(4) 0.004(4) 0.024(4) C2'E 0.048(5) 0.035(5) 0.063(6) 0.000(4) 0.010(5) 0.020(4) C2E 0.030(4) 0.033(4) 0.040(5) 0.003(4) 0.006(4) 0.017(4) C1XF 0.063(7) 0.036(5) 0.071(7) 0.009(5) 0.016(5) 0.022(5) C2XF 0.089(9) 0.043(6) 0.073(7) -0.003(5) 0.019(6) 0.028(5) C4K 0.042(5) 0.049(5) 0.043(5) 0.006(4) 0.004(4) 0.024(4) C5K 0.034(5) 0.070(6) 0.065(7) -0.005(6) -0.002(5) 0.028(5) C6K 0.043(5) 0.075(6) 0.060(7) 0.006(6) 0.001(5) 0.040(5) C1'K 0.058(6) 0.065(6) 0.076(7) -0.009(6) -0.010(5) 0.044(6) C2K 0.038(5) 0.055(5) 0.056(6) -0.009(5) -0.012(5) 0.028(4) O1XC 0.052(5) 0.060(5) 0.082(6) -0.016(4) 0.000(4) 0.015(4) C1XA 0.083(9) 0.073(8) 0.071(7) -0.015(6) -0.013(6) 0.036(7) O1XA 0.095(8) 0.138(9) 0.093(8) 0.023(7) 0.026(6) 0.058(7) C5'G 0.063(7) 0.047(6) 0.095(9) 0.017(6) 0.023(7) 0.025(5) C4'K 0.077(7) 0.071(8) 0.078(7) 0.002(6) 0.006(6) 0.053(6) C1'F 0.062(6) 0.072(7) 0.088(8) 0.013(7) 0.014(6) 0.049(6) C5'K 0.105(9) 0.30(2) 0.081(10) 0.075(13) 0.040(8) 0.163(13) C2'K 0.055(6) 0.066(7) 0.087(8) -0.003(6) -0.003(5) 0.041(6) C2XA 0.136(11) 0.057(7) 0.061(7) -0.003(6) -0.003(7) 0.051(7) O5'F 0.130(10) 0.096(8) 0.139(10) -0.018(7) -0.021(8) 0.068(8) C1XC 0.067(7) 0.048(6) 0.068(6) -0.004(5) 0.005(6) 0.027(6) F1XD 0.090(7) 0.32(2) 0.212(15) 0.170(14) -0.051(9) 0.016(10) F2XC 0.300(18) 0.35(3) 0.146(15) 0.047(16) -0.111(16) 0.062(18) C2XC 0.194(16) 0.056(8) 0.078(7) -0.008(7) -0.023(10) -0.031(9) F3XD 0.112(8) 0.230(13) 0.133(10) 0.109(10) -0.011(8) -0.018(9) C5'D 0.086(10) 0.077(9) 0.208(17) 0.054(9) 0.069(11) 0.057(8) O1XB 0.070(6) 0.083(7) 0.131(9) 0.005(6) -0.032(6) 0.028(5) C2'C 0.077(8) 0.049(6) 0.104(9) 0.002(6) -0.019(7) 0.028(6) C1XB 0.044(6) 0.065(8) 0.105(8) 0.031(6) 0.000(6) 0.008(5) O2XB 0.060(5) 0.071(6) 0.137(9) 0.009(6) 0.022(6) 0.022(5) F2XB 0.158(12) 0.282(18) 0.170(12) 0.142(14) 0.067(10) 0.112(11) F3XB 0.141(9) 0.210(14) 0.162(11) 0.070(10) 0.080(9) 0.093(10) C2XB 0.073(9) 0.175(16) 0.089(9) 0.037(8) 0.016(7) 0.034(9) F1XB 0.125(9) 0.302(19) 0.133(11) -0.067(12) 0.018(8) 0.009(11) C2XD 0.062(8) 0.138(13) 0.075(8) 0.025(8) -0.002(7) -0.019(8) F2XD 0.37(3) 0.296(18) 0.107(11) -0.092(14) 0.003(15) 0.061(19) O5'B 0.061(10) 0.073(11) 0.121(15) 0.019(11) -0.013(10) 0.043(9) C1'M 0.036(5) 0.085(7) 0.100(9) -0.026(8) -0.012(6) 0.031(5) C2'M 0.038(7) 0.189(17) 0.135(12) -0.092(12) -0.009(7) 0.012(8) O5'P 0.191(17) 0.138(13) 0.207(17) -0.048(12) -0.007(13) 0.109(13) C5'P 0.124(14) 0.066(9) 0.23(2) 0.051(11) 0.122(15) 0.043(9) F3XC 0.35(2) 0.148(10) 0.182(16) -0.079(11) 0.110(15) 0.015(14) O1XG 0.087(7) 0.052(5) 0.144(10) 0.000(5) 0.011(6) 0.040(5) O2XG 0.118(8) 0.079(6) 0.093(7) 0.003(5) -0.007(6) 0.060(6) C1XG 0.067(7) 0.039(5) 0.093(7) 0.020(5) 0.025(6) 0.030(5) F1XG 0.165(10) 0.076(6) 0.140(10) 0.020(6) -0.027(8) -0.010(6) C2XG 0.095(11) 0.076(9) 0.095(9) 0.020(7) -0.004(7) 0.013(7) F2XG 0.221(16) 0.46(4) 0.153(14) -0.149(18) 0.006(13) 0.136(18) F3XG 0.246(17) 0.139(11) 0.222(17) 0.089(12) -0.121(14) -0.004(10) O1XE 0.058(5) 0.116(9) 0.143(10) 0.044(7) 0.020(6) 0.048(6) O2XE 0.094(9) 0.32(2) 0.195(16) 0.160(17) 0.054(10) 0.132(13) C1XE 0.065(7) 0.117(12) 0.113(10) 0.040(9) 0.010(7) 0.054(8) F3XE 0.130(10) 0.260(19) 0.27(2) 0.170(15) -0.030(12) -0.015(11) F1XE 0.154(12) 0.28(2) 0.28(2) 0.176(17) -0.024(14) 0.080(13) F2XE 0.45(4) 0.32(3) 0.151(14) 0.054(14) 0.13(2) 0.10(2) C2XE 0.114(12) 0.174(19) 0.138(13) 0.079(11) 0.015(11) 0.047(10) O5'D 0.080(14) 0.16(2) 0.16(2) 0.069(19) 0.046(15) 0.068(15) O5D 0.23(3) 0.17(2) 0.29(4) 0.17(3) 0.19(3) 0.17(2) O5'H 0.19(3) 0.073(12) 0.121(18) 0.005(10) 0.007(17) 0.082(15) S3'M 0.057(4) 0.075(5) 0.066(4) -0.020(4) -0.011(3) 0.033(4) S3MA 0.039(3) 0.063(4) 0.107(6) -0.031(4) -0.003(3) 0.014(3) O5'K 0.140(11) 0.168(14) 0.141(12) -0.011(10) -0.034(10) 0.100(11) O5B 0.29(4) 0.21(3) 0.17(3) -0.01(2) 0.01(3) 0.20(3) O2XH 0.144(11) 0.076(7) 0.227(16) -0.006(9) -0.021(10) 0.075(8) C2XH 0.291(19) 0.35(2) 0.138(16) -0.097(13) -0.075(11) 0.297(19) F1XH 0.311(18) 0.49(3) 0.208(17) -0.075(18) -0.048(13) 0.35(2) F2XH 0.35(2) 0.42(2) 0.225(19) 0.088(17) 0.124(17) 0.34(2) O1XH 0.53(4) 0.263(18) 0.29(3) -0.066(17) -0.10(2) 0.34(2) C1XH 0.27(2) 0.208(16) 0.201(19) -0.095(13) -0.085(14) 0.195(16) F3XH 0.45(3) 0.69(4) 0.236(19) -0.27(2) -0.127(18) 0.45(3) S3CA 0.177(14) 0.082(10) 0.091(9) -0.035(7) -0.071(11) 0.085(10) S3PA 0.243(18) 0.142(13) 0.200(17) 0.080(11) 0.158(14) 0.114(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2'K S3'K C4'K 86.3(6) C2'A S3'A C4'A 87.4(5) C2'J S3'J C4'J 90.8(6) C2'O S3'O C4'O 87.2(6) C2'L S3'L C4'L 86.9(5) C2'H S3'H C4'H 87.5(5) C4'P S3'P C2'P 88.6(7) C2'N S3'N C4'N 87.5(5) C2'D S3'D C4'D 86.6(6) C2'I S3'I C4'I 86.9(6) C2'C S3'C C4'C 84.8(9) C2'G S3'G C4'G 90.5(5) C2'B S3'B C4'B 90.4(6) C2'F S3'F C4'F 90.3(6) C2'E S3'E C4'E 87.3(5) C4J N4J H4J1 120.0 C4J N4J H4J2 120.0 H4J1 N4J H4J2 120.0 C4P N4P H4P1 120.0 C4P N4P H4P2 120.0 H4P1 N4P H4P2 120.0 C1'P O1'P C4'P 112.6(10) C4D N4D H4D1 120.0 C4D N4D H4D2 120.0 H4D1 N4D H4D2 120.0 C4G N4G H4G1 120.0 C4G N4G H4G2 120.0 H4G1 N4G H4G2 120.0 C1'K O1'K C4'K 111.9(10) C4A N4A H4A1 120.0 C4A N4A H4A2 120.0 H4A1 N4A H4A2 120.0 C4A N3A C2A 125.2(8) C4A N3A H3A 117.4 C2A N3A H3A 117.4 H11W O1W H21W 107.4 C6A C5A C4A 119.3(9) C6A C5A H5A 120.4 C4A C5A H5A 120.4 H12W O2W H22W 107.8 C4'J O1'J C1'J 114.2(10) C5'G O5'G H5'G 109.5 C6J C5J C4J 116.2(10) C6J C5J H5J 121.9 C4J C5J H5J 121.9 H14W O4W H24W 107.6 C4'M O1'M C1'M 111.8(10) H13W O3W H23W 131.2 C4M N4M H4M1 120.0 C4M N4M H4M2 120.0 H4M1 N4M H4M2 120.0 C4F N4F H4F1 120.0 C4F N4F H4F2 120.0 H4F1 N4F H4F2 120.0 C4F N3F C2F 120.8(8) C6P C5P C4P 117.8(11) C6P C5P H5P 121.1 C4P C5P H5P 121.1 C5'N O5'N H5'N 104.8 C6D C5D C4D 116.6(9) C6D C5D H5D 121.7 C4D C5D H5D 121.7 C5'I O5'I H5'I 109.5 C6G C5G C4G 115.7(9) C6G C5G H5G 122.2 C4G C5G H5G 122.2 C5G C6G N1G 122.7(9) C5G C6G H6G 118.7 N1G C6G H6G 118.7 C5'E O5'E H5'E 109.5 C4K N4K H4K1 120.0 C4K N4K H4K2 120.0 H4K1 N4K H4K2 120.0 C4O N4O H4O1 120.0 C4O N4O H4O2 120.0 H4O1 N4O H4O2 120.0 C4O N3O C2O 123.3(8) C4O N3O H3O 118.3 C2O N3O H3O 118.3 C2O N1O C6O 120.3(8) C2O N1O C1'O 118.0(8) C6O N1O C1'O 121.7(8) O1'O C1'O N1O 109.0(8) O1'O C1'O C2'O 110.0(9) N1O C1'O C2'O 112.9(10) O1'O C1'O H1'O 108.3 N1O C1'O H1'O 108.3 C2'O C1'O H1'O 108.3 C1'O O1'O C4'O 113.4(9) C5'M O5'M H5'M 109.5 C4L N4L H4L1 120.0 C4L N4L H4L2 120.0 H4L1 N4L H4L2 120.0 C6L N1L C2L 120.1(8) C6L N1L C1'L 122.2(8) C2L N1L C1'L 117.6(8) O5'L C5'L C4'L 108.7(11) O5'L C5'L H5L1 109.9 C4'L C5'L H5L1 109.9 O5'L C5'L H5L2 109.9 C4'L C5'L H5L2 109.9 H5L1 C5'L H5L2 108.3 C4L N3L C2L 124.6(8) C4L N3L H3L 117.7 C2L N3L H3L 117.7 C6F C5F C4F 115.3(10) C6F C5F H5F 122.3 C4F C5F H5F 122.3 N4P C4P N3P 119.1(9) N4P C4P C5P 120.3(10) N3P C4P C5P 120.6(10) C4P N3P C2P 120.4(8) C2N N1N C6N 121.3(8) C2N N1N C1'N 117.9(7) C6N N1N C1'N 120.7(7) C4N N3N C2N 123.8(8) C4N N3N H3N 118.1 C2N N3N H3N 118.1 C4N N4N H4N1 120.0 C4N N4N H4N2 120.0 H4N1 N4N H4N2 120.0 C1'N C2'N S3'N 102.9(6) C1'N C2'N H2'1 111.2 S3'N C2'N H2'1 111.2 C1'N C2'N H2'2 111.2 S3'N C2'N H2'2 111.2 H2'1 C2'N H2'2 109.1 N1D C6D C5D 122.2(10) N1D C6D H6D 118.9 C5D C6D H6D 118.9 C4I N4I H4I1 120.0 C4I N4I H4I2 120.0 H4I1 N4I H4I2 120.0 C4I N3I C2I 123.2(8) C4I N3I H3I 118.4 C2I N3I H3I 118.4 C6I N1I C2I 121.4(8) C6I N1I C1'I 122.7(8) C2I N1I C1'I 115.8(8) C4C N4C H4C1 120.0 C4C N4C H4C2 120.0 H4C1 N4C H4C2 120.0 C4C N3C C2C 118.8(8) C2C N1C C6C 120.6(9) C2C N1C C1'C 116.4(9) C6C N1C C1'C 122.9(9) C4'C O1'C C1'C 113.1(9) C1'G O1'G C4'G 110.6(7) C1'G C2'G S3'G 102.3(8) C1'G C2'G H2'3 111.3 S3'G C2'G H2'3 111.3 C1'G C2'G H2'4 111.3 S3'G C2'G H2'4 111.3 H2'3 C2'G H2'4 109.2 C4B N4B H4B1 120.0 C4B N4B H4B2 120.0 H4B1 N4B H4B2 120.0 C4B N3B C2B 120.0(9) C6B N1B C2B 121.0(9) C6B N1B C1'B 121.4(9) C2B N1B C1'B 117.6(9) C1'F C2'F S3'F 104.8(10) C1'F C2'F H2'5 110.8 S3'F C2'F H2'5 110.8 C1'F C2'F H2'6 110.8 S3'F C2'F H2'6 110.8 H2'5 C2'F H2'6 108.9 O1'F C4'F C5'F 109.1(11) O1'F C4'F S3'F 108.7(8) C5'F C4'F S3'F 119.6(11) O1'F C4'F H4'F 106.2 C5'F C4'F H4'F 106.2 S3'F C4'F H4'F 106.2 O5'F C5'F C4'F 112.8(12) O5'F C5'F H5F1 109.0 C4'F C5'F H5F1 109.0 O5'F C5'F H5F2 109.0 C4'F C5'F H5F2 109.0 H5F1 C5'F H5F2 107.8 C2E N1E C6E 121.9(8) C2E N1E C1'E 116.7(7) C6E N1E C1'E 121.4(7) C4E N4E H4E1 120.0 C4E N4E H4E2 120.0 H4E1 N4E H4E2 120.0 C4E N3E C2E 123.3(8) C4E N3E H3E 118.4 C2E N3E H3E 118.4 C2K N1K C6K 120.4(9) C2K N1K C1'K 116.1(9) C6K N1K C1'K 123.5(9) C4K N3K C2K 120.4(8) N4A C4A N3A 121.0(9) N4A C4A C5A 122.1(9) N3A C4A C5A 116.9(9) O2A C2A N3A 122.4(9) O2A C2A N1A 122.2(9) N3A C2A N1A 115.5(8) C6A N1A C2A 121.4(8) C6A N1A C1'A 122.0(8) C2A N1A C1'A 116.6(8) O1'A C1'A C2'A 109.3(9) O1'A C1'A N1A 107.5(8) C2'A C1'A N1A 111.5(8) O1'A C1'A H1'A 109.5 C2'A C1'A H1'A 109.5 N1A C1'A H1'A 109.5 C1'A O1'A C4'A 113.5(8) O1'A C4'A C5'A 109.2(9) O1'A C4'A S3'A 105.8(6) C5'A C4'A S3'A 116.3(9) O1'A C4'A H4'A 108.4 C5'A C4'A H4'A 108.4 S3'A C4'A H4'A 108.4 O5'A C5'A C4'A 114.9(9) O5'A C5'A H5A2 108.5 C4'A C5'A H5A2 108.5 O5'A C5'A H5A1 108.5 C4'A C5'A H5A1 108.5 H5A2 C5'A H5A1 107.5 C5'A O5'A H5'A 109.5 C1'A C2'A S3'A 105.0(7) C1'A C2'A H2'7 110.7 S3'A C2'A H2'7 110.7 C1'A C2'A H2'8 110.7 S3'A C2'A H2'8 110.7 H2'7 C2'A H2'8 108.8 C5A C6A N1A 121.7(9) C5A C6A H6A 119.2 N1A C6A H6A 119.2 C5'J O5'J H5'J 108.9 O5'J C5'J C4'J 114.9(13) O5'J C5'J H5J2 108.5 C4'J C5'J H5J2 108.5 O5'J C5'J H5J1 108.5 C4'J C5'J H5J1 108.5 H5J2 C5'J H5J1 107.5 O1'J C4'J C5'J 110.2(11) O1'J C4'J S3'J 106.2(9) C5'J C4'J S3'J 111.9(11) O1'J C4'J H4'J 109.5 C5'J C4'J H4'J 109.5 S3'J C4'J H4'J 109.5 O1'J C1'J N1'J 106.5(10) O1'J C1'J C2'J 106.6(9) N1'J C1'J C2'J 113.2(10) O1'J C1'J H1'J 110.1 N1'J C1'J H1'J 110.1 C2'J C1'J H1'J 110.1 C6J N1'J C2J 120.8(9) C6J N1'J C1'J 121.5(9) C2J N1'J C1'J 117.6(9) C5J C6J N1'J 122.1(10) C5J C6J H6J 118.9 N1'J C6J H6J 118.9 N3J C4J N4J 120.3(9) N3J C4J C5J 121.8(10) N4J C4J C5J 117.9(10) C1'J C2'J S3'J 102.4(9) C1'J C2'J H2'9 111.3 S3'J C2'J H2'9 111.3 C1'J C2'J H2'X 111.3 S3'J C2'J H2'X 111.3 H2'9 C2'J H2'X 109.2 O2J C2J N3J 122.9(9) O2J C2J N1'J 118.9(9) N3J C2J N1'J 118.1(9) C4J N3J C2J 120.9(9) N4O C4O N3O 119.3(9) N4O C4O C5O 121.7(9) N3O C4O C5O 119.0(9) O2O C2O N1O 121.8(9) O2O C2O N3O 121.1(9) N1O C2O N3O 117.1(9) O1'O C4'O C5'O 108.5(10) O1'O C4'O S3'O 106.1(7) C5'O C4'O S3'O 114.7(9) O1'O C4'O H4'O 109.1 C5'O C4'O H4'O 109.1 S3'O C4'O H4'O 109.1 O5'O C5'O C4'O 117.3(11) O5'O C5'O H5O2 108.0 C4'O C5'O H5O2 108.0 O5'O C5'O H5O1 108.0 C4'O C5'O H5O1 108.0 H5O2 C5'O H5O1 107.2 C5'O O5'O H5'O 108.8 C1'O C2'O S3'O 103.9(7) C1'O C2'O H2'Y 111.0 S3'O C2'O H2'Y 111.0 C1'O C2'O H2'Z 111.0 S3'O C2'O H2'Z 111.0 H2'Y C2'O H2'Z 109.0 C6O C5O C4O 118.5(9) C6O C5O H5O 120.8 C4O C5O H5O 120.8 C5O C6O N1O 121.7(9) C5O C6O H6O 119.2 N1O C6O H6O 119.2 O5'M C5'M C4'M 111.9(11) O5'M C5'M H5M2 109.2 C4'M C5'M H5M2 109.2 O5'M C5'M H5M1 109.2 C4'M C5'M H5M1 109.2 H5M2 C5'M H5M1 107.9 O1'M C4'M C5'M 111.6(11) O1'M C4'M S3'M 99.5(8) C5'M C4'M S3'M 109.9(11) O1'M C4'M H4'M 111.8 C5'M C4'M H4'M 111.8 S3'M C4'M H4'M 111.8 C6M N1M C2M 120.2(10) C6M N1M C1'M 124.7(10) C2M N1M C1'M 114.9(10) O2M C2M N3M 123.4(10) O2M C2M N1M 118.0(10) N3M C2M N1M 118.3(10) C4M N3M C2M 120.9(9) N3M C4M N4M 119.4(10) N3M C4M C5M 121.2(11) N4M C4M C5M 119.4(11) C5M C6M N1M 121.8(11) C5M C6M H6M 119.1 N1M C6M H6M 119.1 C6M C5M C4M 117.4(11) C6M C5M H5M 121.3 C4M C5M H5M 121.3 N4L C4L N3L 120.3(9) N4L C4L C5L 121.5(9) N3L C4L C5L 118.2(9) C6L C5L C4L 117.6(9) C6L C5L H5L 121.2 C4L C5L H5L 121.2 N1L C6L C5L 122.9(9) N1L C6L H6L 118.5 C5L C6L H6L 118.5 O1'L C1'L N1L 108.4(9) O1'L C1'L C2'L 109.0(8) N1L C1'L C2'L 111.8(8) O1'L C1'L H1'L 109.2 N1L C1'L H1'L 109.2 C2'L C1'L H1'L 109.2 C1'L O1'L C4'L 111.6(8) O1'L C4'L C5'L 106.0(8) O1'L C4'L S3'L 108.3(6) C5'L C4'L S3'L 113.7(9) O1'L C4'L H4'L 109.6 C5'L C4'L H4'L 109.6 S3'L C4'L H4'L 109.6 C5'L O5'L H5'L 108.7 O2L C2L N3L 122.5(9) O2L C2L N1L 120.9(9) N3L C2L N1L 116.4(9) C1'L C2'L S3'L 104.5(7) C1'L C2'L H2'A 110.9 S3'L C2'L H2'A 110.9 C1'L C2'L H2'B 110.9 S3'L C2'L H2'B 110.9 H2'A C2'L H2'B 108.9 N4F C4F N3F 119.3(9) N4F C4F C5F 118.6(9) N3F C4F C5F 122.1(9) O2F C2F N3F 121.5(9) O2F C2F N1F 121.0(9) N3F C2F N1F 117.4(9) C6F N1F C2F 121.7(9) C6F N1F C1'F 122.9(9) C2F N1F C1'F 115.4(9) N1F C6F C5F 122.5(10) N1F C6F H6F 118.7 C5F C6F H6F 118.7 O5'H C5'H C4'H 105.7(15) O5'H C5'H H5HA 110.2 C4'H C5'H H5HA 110.4 O5'H C5'H H5HB 111.4 C4'H C5'H H5HB 110.6 H5HA C5'H H5HB 108.6 O1'H C4'H C5'H 110.3(9) O1'H C4'H S3'H 105.9(6) C5'H C4'H S3'H 113.1(8) O1'H C4'H H4'H 109.1 C5'H C4'H H4'H 109.1 S3'H C4'H H4'H 109.1 C1'H O1'H C4'H 114.9(9) O1'H C1'H N1H 108.7(8) O1'H C1'H C2'H 107.3(9) N1H C1'H C2'H 113.5(9) O1'H C1'H H1'H 109.1 N1H C1'H H1'H 109.1 C2'H C1'H H1'H 109.1 C6H N1H C2H 120.7(8) C6H N1H C1'H 122.9(8) C2H N1H C1'H 116.3(8) C5H C6H N1H 122.2(9) C5H C6H H6H 118.9 N1H C6H H6H 118.9 C6H C5H C4H 118.0(9) C6H C5H H5H 121.0 C4H C5H H5H 121.0 N4H C4H N3H 118.8(8) N4H C4H C5H 121.9(9) N3H C4H C5H 119.3(8) C4H N4H H4H1 120.0 C4H N4H H4H2 120.0 H4H1 N4H H4H2 120.0 C1'H C2'H S3'H 104.2(7) C1'H C2'H H2'C 110.9 S3'H C2'H H2'C 110.9 C1'H C2'H H2'D 110.9 S3'H C2'H H2'D 110.9 H2'C C2'H H2'D 108.9 C4H N3H C2H 123.7(8) C4H N3H H3H 118.1 C2H N3H H3H 118.1 O2H C2H N3H 122.5(9) O2H C2H N1H 121.5(9) N3H C2H N1H 115.9(8) O1XD C1XD O2XD 132.5(12) O1XD C1XD C2XD 115.0(11) O2XD C1XD C2XD 112.4(10) O2P C2P N1P 122.0(10) O2P C2P N3P 120.5(9) N1P C2P N3P 117.5(9) C2P N1P C6P 122.5(9) C2P N1P C1'P 115.6(9) C6P N1P C1'P 121.8(9) O1'P C1'P N1P 109.0(9) O1'P C1'P C2'P 104.7(10) N1P C1'P C2'P 112.7(11) O1'P C1'P H1'P 110.1 N1P C1'P H1'P 110.1 C2'P C1'P H1'P 110.1 O1'P C4'P C5'P 111.5(13) O1'P C4'P S3'P 110.6(10) C5'P C4'P S3'P 112.3(14) O1'P C4'P H4'P 107.4 C5'P C4'P H4'P 107.4 S3'P C4'P H4'P 107.4 C5P C6P N1P 121.1(10) C5P C6P H6P 119.4 N1P C6P H6P 119.4 C1'P C2'P S3'P 104.1(10) C1'P C2'P H20P 110.9 S3'P C2'P H20P 110.9 C1'P C2'P H21P 110.9 S3'P C2'P H21P 110.9 H20P C2'P H21P 109.0 O5'N C5'N C4'N 111.9(9) O5'N C5'N H5N2 109.2 C4'N C5'N H5N2 109.2 O5'N C5'N H5N1 109.2 C4'N C5'N H5N1 109.2 H5N2 C5'N H5N1 107.9 O1'N C4'N C5'N 109.7(9) O1'N C4'N S3'N 107.6(6) C5'N C4'N S3'N 112.3(8) O1'N C4'N H4'N 109.1 C5'N C4'N H4'N 109.1 S3'N C4'N H4'N 109.1 C1'N O1'N C4'N 112.7(8) O1'N C1'N N1N 110.1(7) O1'N C1'N C2'N 109.4(8) N1N C1'N C2'N 112.5(9) O1'N C1'N H1'N 108.2 N1N C1'N H1'N 108.2 C2'N C1'N H1'N 108.2 O2N C2N N1N 122.3(8) O2N C2N N3N 120.7(8) N1N C2N N3N 116.9(8) N4N C4N N3N 120.4(9) N4N C4N C5N 121.7(9) N3N C4N C5N 117.9(8) C6N C5N C4N 118.2(9) C6N C5N H5N 120.9 C4N C5N H5N 120.9 C5N C6N N1N 121.8(9) C5N C6N H6N 119.1 N1N C6N H6N 119.1 N4D C4D N3D 119.8(9) N4D C4D C5D 120.7(9) N3D C4D C5D 119.5(9) C6D N1D C2D 122.4(8) C6D N1D C1'D 122.5(8) C2D N1D C1'D 115.1(7) O1'D C1'D C2'D 108.6(9) O1'D C1'D N1D 106.2(8) C2'D C1'D N1D 114.0(9) O1'D C1'D H1'D 109.3 C2'D C1'D H1'D 109.3 N1D C1'D H1'D 109.3 C4'D O1'D C1'D 111.6(9) O1'D C4'D C5'D 106.4(10) O1'D C4'D S3'D 106.2(7) C5'D C4'D S3'D 113.6(13) O1'D C4'D H4'D 110.1 C5'D C4'D H4'D 110.1 S3'D C4'D H4'D 110.1 C1'D C2'D S3'D 105.8(8) C1'D C2'D H20E 110.6 S3'D C2'D H20E 110.6 C1'D C2'D H20F 110.6 S3'D C2'D H20F 110.6 H20E C2'D H20F 108.7 O2D C2D N3D 122.8(9) O2D C2D N1D 123.0(9) N3D C2D N1D 114.2(8) C4D N3D C2D 125.2(8) C4D N3D H3D 117.4 C2D N3D H3D 117.4 N4I C4I N3I 119.3(8) N4I C4I C5I 121.4(9) N3I C4I C5I 119.3(9) O2I C2I N1I 121.8(9) O2I C2I N3I 121.4(9) N1I C2I N3I 116.7(8) O1'I C1'I C2'I 110.1(9) O1'I C1'I N1I 106.5(8) C2'I C1'I N1I 112.3(9) O1'I C1'I H1'I 109.3 C2'I C1'I H1'I 109.3 N1I C1'I H1'I 109.3 C1'I O1'I C4'I 112.4(8) O1'I C4'I C5'I 111.3(9) O1'I C4'I S3'I 106.4(7) C5'I C4'I S3'I 113.4(9) O1'I C4'I H4'I 108.5 C5'I C4'I H4'I 108.5 S3'I C4'I H4'I 108.5 O5'I C5'I C4'I 115.6(10) O5'I C5'I H5I1 108.4 C4'I C5'I H5I1 108.4 O5'I C5'I H5I2 108.4 C4'I C5'I H5I2 108.4 H5I1 C5'I H5I2 107.4 C1'I C2'I S3'I 105.0(7) C1'I C2'I H2'G 110.7 S3'I C2'I H2'G 110.7 C1'I C2'I H2'H 110.7 S3'I C2'I H2'H 110.7 H2'G C2'I H2'H 108.8 C6I C5I C4I 117.4(9) C6I C5I H5I 121.3 C4I C5I H5I 121.3 N1I C6I C5I 122.0(8) N1I C6I H6I 119.0 C5I C6I H6I 119.0 N4C C4C N3C 118.4(9) N4C C4C C5C 119.6(10) N3C C4C C5C 121.9(10) O2C C2C N1C 118.2(10) O2C C2C N3C 121.0(8) N1C C2C N3C 120.8(9) O1'C C1'C N1C 108.1(10) O1'C C1'C C2'C 111.1(10) N1C C1'C C2'C 114.4(11) O1'C C1'C H1'C 107.6 N1C C1'C H1'C 107.6 C2'C C1'C H1'C 107.6 O1'C C4'C C5'C 111.0(11) O1'C C4'C S3'C 102.3(8) C5'C C4'C S3'C 111.8(11) O1'C C4'C H4'C 110.5 C5'C C4'C H4'C 110.5 S3'C C4'C H4'C 110.5 O5'C C5'C C4'C 114.0(10) O5'C C5'C H5C2 108.8 C4'C C5'C H5C2 108.8 O5'C C5'C H5C1 108.8 C4'C C5'C H5C1 108.8 H5C2 C5'C H5C1 107.7 C5'C O5'C H5'C 109.5 C6C C5C C4C 117.1(10) C6C C5C H5C 121.4 C4C C5C H5C 121.4 C5C C6C N1C 120.7(10) C5C C6C H6C 119.7 N1C C6C H6C 119.7 N3G C4G N4G 120.5(9) N3G C4G C5G 123.0(9) N4G C4G C5G 116.4(9) C6G N1G C2G 120.3(8) C6G N1G C1'G 125.2(8) C2G N1G C1'G 114.5(8) O1'G C1'G N1G 104.5(8) O1'G C1'G C2'G 106.3(9) N1G C1'G C2'G 110.9(9) O1'G C1'G H1'G 111.6 N1G C1'G H1'G 111.6 C2'G C1'G H1'G 111.6 O1'G C4'G C5'G 107.9(9) O1'G C4'G S3'G 107.6(6) C5'G C4'G S3'G 113.4(9) O1'G C4'G H4'G 109.3 C5'G C4'G H4'G 109.3 S3'G C4'G H4'G 109.3 O2G C2G N3G 123.9(8) O2G C2G N1G 119.1(9) N3G C2G N1G 116.8(8) C4G N3G C2G 121.5(8) N4B C4B N3B 118.8(9) N4B C4B C5B 119.9(10) N3B C4B C5B 121.1(10) O2B C2B N3B 121.5(9) O2B C2B N1B 119.3(10) N3B C2B N1B 119.1(9) O1'B C1'B N1B 106.7(9) O1'B C1'B C2'B 106.0(10) N1B C1'B C2'B 112.3(11) O1'B C1'B H1'B 110.6 N1B C1'B H1'B 110.6 C2'B C1'B H1'B 110.6 C1'B O1'B C4'B 111.7(9) O1'B C4'B C5'B 110.0(10) O1'B C4'B S3'B 108.4(7) C5'B C4'B S3'B 114.0(10) O1'B C4'B H4'B 108.1 C5'B C4'B H4'B 108.1 S3'B C4'B H4'B 108.1 O5B C5'B C4'B 127(2) O5B C5'B H5BD 106.5 C4'B C5'B H5BD 105.5 O5B C5'B H5BC 104.3 C4'B C5'B H5BC 105.6 H5BD C5'B H5BC 106.1 C1'B C2'B S3'B 102.1(9) C1'B C2'B H2'I 111.4 S3'B C2'B H2'I 111.4 C1'B C2'B H2'J 111.4 S3'B C2'B H2'J 111.4 H2'I C2'B H2'J 109.2 C6B C5B C4B 118.5(10) C6B C5B H5B 120.7 C4B C5B H5B 120.7 C5B C6B N1B 120.0(10) C5B C6B H6B 120.0 N1B C6B H6B 120.0 C1'F O1'F C4'F 109.2(9) O5'E C5'E C4'E 112.1(10) O5'E C5'E H5E1 109.2 C4'E C5'E H5E1 109.2 O5'E C5'E H5E2 109.2 C4'E C5'E H5E2 109.2 H5E1 C5'E H5E2 107.9 O1'E C4'E C5'E 110.8(10) O1'E C4'E S3'E 106.7(6) C5'E C4'E S3'E 112.7(8) O1'E C4'E H4'E 108.8 C5'E C4'E H4'E 108.8 S3'E C4'E H4'E 108.8 C1'E O1'E C4'E 112.1(8) O1'E C1'E N1E 108.4(7) O1'E C1'E C2'E 109.6(8) N1E C1'E C2'E 112.3(8) O1'E C1'E H1'E 108.8 N1E C1'E H1'E 108.8 C2'E C1'E H1'E 108.8 C5E C6E N1E 122.1(9) C5E C6E H6E 119.0 N1E C6E H6E 119.0 C6E C5E C4E 117.7(9) C6E C5E H5E 121.1 C4E C5E H5E 121.1 N4E C4E N3E 117.4(9) N4E C4E C5E 123.6(9) N3E C4E C5E 119.0(8) C1'E C2'E S3'E 103.8(7) C1'E C2'E H2'K 111.0 S3'E C2'E H2'K 111.0 C1'E C2'E H2'L 111.0 S3'E C2'E H2'L 111.0 H2'K C2'E H2'L 109.0 O2E C2E N1E 122.8(8) O2E C2E N3E 121.3(8) N1E C2E N3E 115.9(7) O2XF C1XF O1XF 129.6(11) O2XF C1XF C2XF 114.8(10) O1XF C1XF C2XF 115.6(10) F2XF C2XF F3XF 105.8(10) F2XF C2XF F1XF 103.5(10) F3XF C2XF F1XF 104.8(10) F2XF C2XF C1XF 115.1(10) F3XF C2XF C1XF 112.3(11) F1XF C2XF C1XF 114.4(10) N3K C4K N4K 117.9(9) N3K C4K C5K 121.1(10) N4K C4K C5K 121.0(10) C6K C5K C4K 117.0(10) C6K C5K H5K 121.5 C4K C5K H5K 121.5 C5K C6K N1K 122.4(10) C5K C6K H6K 118.8 N1K C6K H6K 118.8 O1'K C1'K N1K 109.4(10) O1'K C1'K C2'K 110.6(9) N1K C1'K C2'K 113.6(10) O1'K C1'K H1'K 107.7 N1K C1'K H1'K 107.7 C2'K C1'K H1'K 107.7 O2K C2K N3K 122.5(9) O2K C2K N1K 118.7(10) N3K C2K N1K 118.8(9) O2XA C1XA O1XA 128.3(15) O2XA C1XA C2XA 114.3(14) O1XA C1XA C2XA 116.8(13) O5'G C5'G C4'G 114.0(11) O5'G C5'G H5G1 108.8 C4'G C5'G H5G1 108.8 O5'G C5'G H5G2 108.8 C4'G C5'G H5G2 108.8 H5G1 C5'G H5G2 107.6 O1'K C4'K C5'K 104.3(11) O1'K C4'K S3'K 105.8(8) C5'K C4'K S3'K 106.0(10) O1'K C4'K H4'K 113.3 C5'K C4'K H4'K 113.3 S3'K C4'K H4'K 113.3 O1'F C1'F C2'F 107.6(11) O1'F C1'F N1F 105.5(10) C2'F C1'F N1F 113.1(11) O1'F C1'F H1'F 110.2 C2'F C1'F H1'F 110.2 N1F C1'F H1'F 110.2 O5'K C5'K C4'K 107.8(17) O5'K C5'K H5K2 110.2 C4'K C5'K H5K2 110.2 O5'K C5'K H5K1 110.2 C4'K C5'K H5K1 110.2 H5K2 C5'K H5K1 108.5 C1'K C2'K S3'K 102.6(8) C1'K C2'K H2'M 111.2 S3'K C2'K H2'M 111.2 C1'K C2'K H2'N 111.2 S3'K C2'K H2'N 111.2 H2'M C2'K H2'N 109.2 F1XA C2XA F2XA 106.6(12) F1XA C2XA F3XA 103.4(13) F2XA C2XA F3XA 103.2(12) F1XA C2XA C1XA 112.3(13) F2XA C2XA C1XA 115.4(12) F3XA C2XA C1XA 114.8(12) C5'F O5'F H5'F 109.5 O2XC C1XC O1XC 129.4(12) O2XC C1XC C2XC 114.6(11) O1XC C1XC C2XC 115.9(11) F1XC C2XC F2XC 107.0(16) F1XC C2XC F3XC 103.0(16) F2XC C2XC F3XC 102.8(15) F1XC C2XC C1XC 118.4(12) F2XC C2XC C1XC 111.1(17) F3XC C2XC C1XC 113.1(15) O5D C5'D C4'D 107.8(15) O5D C5'D H5DB 114.8 C4'D C5'D H5DB 110.7 O5D C5'D H5DA 104.5 C4'D C5'D H5DA 110.4 H5DB C5'D H5DA 108.5 C1'C C2'C S3'C 103.5(10) C1'C C2'C H2'O 111.1 S3'C C2'C H2'O 111.1 C1'C C2'C H2'P 111.1 S3'C C2'C H2'P 111.1 H2'O C2'C H2'P 109.0 O1XB C1XB O2XB 127.7(16) O1XB C1XB C2XB 116.5(13) O2XB C1XB C2XB 115.8(13) F1XB C2XB F2XB 107.7(16) F1XB C2XB F3XB 108.2(18) F2XB C2XB F3XB 103.0(13) F1XB C2XB C1XB 112.9(13) F2XB C2XB C1XB 112.5(17) F3XB C2XB C1XB 112.0(14) F1XD C2XD F2XD 107.3(15) F1XD C2XD F3XD 106.1(15) F2XD C2XD F3XD 105.8(15) F1XD C2XD C1XD 112.3(13) F2XD C2XD C1XD 110.3(16) F3XD C2XD C1XD 114.6(12) O1'M C1'M N1M 106.4(11) O1'M C1'M C2'M 110.3(11) N1M C1'M C2'M 110.0(14) O1'M C1'M H1'M 110.1 N1M C1'M H1'M 110.1 C2'M C1'M H1'M 110.1 S3'M C2'M C1'M 110.6(13) S3'M C2'M H2'Q 109.5 C1'M C2'M H2'Q 109.5 S3'M C2'M H2'R 109.5 C1'M C2'M H2'R 109.5 H2'Q C2'M H2'R 108.1 C5'P O5'P H5'P 109.5 O5'P C5'P C4'P 110.2(18) O5'P C5'P H5P1 109.6 C4'P C5'P H5P1 109.6 O5'P C5'P H5P2 109.6 C4'P C5'P H5P2 109.6 H5P1 C5'P H5P2 108.1 O1XG C1XG O2XG 127.8(14) O1XG C1XG C2XG 117.6(13) O2XG C1XG C2XG 114.5(11) F3XG C2XG F2XG 109.8(17) F3XG C2XG F1XG 102.8(14) F2XG C2XG F1XG 104.9(16) F3XG C2XG C1XG 114.7(15) F2XG C2XG C1XG 108.7(14) F1XG C2XG C1XG 115.4(13) O1XE C1XE O2XE 131.5(16) O1XE C1XE C2XE 116.1(14) O2XE C1XE C2XE 112.4(15) F3XE C2XE F2XE 106.1(18) F3XE C2XE F1XE 109.8(18) F2XE C2XE F1XE 105.7(18) F3XE C2XE C1XE 113.1(17) F2XE C2XE C1XE 111.7(19) F1XE C2XE C1XE 110.0(16) C5'D O5D H5D1 104.4 C5'H O5'H H5H1 125.6 C2'M S3'M C4'M 92.3(9) C5'K O5'K H5'K 109.5 C5'B O5B H5B1 110.6 F3XH C2XH F2XH 111(2) F3XH C2XH F1XH 103.4(16) F2XH C2XH F1XH 104(2) F3XH C2XH C1XH 104(2) F2XH C2XH C1XH 119.3(18) F1XH C2XH C1XH 114(2) O2XH C1XH O1XH 128(3) O2XH C1XH C2XH 110(2) O1XH C1XH C2XH 120(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S3'K C2'K 1.810(12) S3'K C4'K 1.821(14) S3'A C2'A 1.760(12) S3'A C4'A 1.805(11) S3'J C2'J 1.782(13) S3'J C4'J 1.878(15) S3'O C2'O 1.793(10) S3'O C4'O 1.795(12) S3'L C2'L 1.774(11) S3'L C4'L 1.781(11) S3'H C2'H 1.785(11) S3'H C4'H 1.801(12) S3'P C4'P 1.773(19) S3'P C2'P 1.774(14) S3'N C2'N 1.787(10) S3'N C4'N 1.805(11) S3'D C2'D 1.749(12) S3'D C4'D 1.813(15) S3'I C2'I 1.793(13) S3'I C4'I 1.808(12) S3'C C2'C 1.78(2) S3'C C4'C 1.92(2) S3'G C2'G 1.808(11) S3'G C4'G 1.832(11) S3'B C2'B 1.782(13) S3'B C4'B 1.812(13) S3'F C2'F 1.757(12) S3'F C4'F 1.805(15) S3'E C2'E 1.767(11) S3'E C4'E 1.780(12) O2A C2A 1.223(12) N4J C4J 1.344(14) N4J H4J1 0.8600 N4J H4J2 0.8600 O2XD C1XD 1.229(13) N4P C4P 1.316(14) N4P H4P1 0.8600 N4P H4P2 0.8600 O1'P C1'P 1.390(14) O1'P C4'P 1.392(16) O2P C2P 1.209(13) N4D C4D 1.328(13) N4D H4D1 0.8600 N4D H4D2 0.8600 N4G C4G 1.358(13) N4G H4G1 0.8600 N4G H4G2 0.8600 O2G C2G 1.221(12) F2XF C2XF 1.325(13) F1XF C2XF 1.365(13) F3XF C2XF 1.337(14) O2XF C1XF 1.200(14) O1'K C1'K 1.409(15) O1'K C4'K 1.430(15) O2XA C1XA 1.220(18) N4A C4A 1.319(13) N4A H4A1 0.8600 N4A H4A2 0.8600 F2XA C2XA 1.316(14) N3A C4A 1.339(12) N3A C2A 1.367(13) N3A H3A 0.8600 O1W H11W 0.8507 O1W H21W 0.8523 C5A C6A 1.325(14) C5A C4A 1.427(14) C5A H5A 0.9300 O2W H12W 0.8512 O2W H22W 0.8484 O1'J C4'J 1.364(15) O1'J C1'J 1.404(15) O5'G C5'G 1.408(16) O5'G H5'G 0.8200 C5J C6J 1.325(17) C5J C4J 1.443(15) C5J H5J 0.9300 F1XA C2XA 1.298(15) O2J C2J 1.214(13) O2O C2O 1.217(12) O4W H14W 0.8501 O4W H24W 0.8502 O1'M C4'M 1.384(15) O1'M C1'M 1.418(15) O3W H13W 0.9940 O3W H23W 0.9939 N4M C4M 1.334(15) N4M H4M1 0.8600 N4M H4M2 0.8600 F1XC C2XC 1.298(16) O2M C2M 1.230(14) O2L C2L 1.231(12) F3XA C2XA 1.340(16) N4F C4F 1.310(13) N4F H4F1 0.8600 N4F H4F2 0.8600 N3F C4F 1.312(13) N3F C2F 1.375(13) O2F C2F 1.215(13) O2H C2H 1.207(12) O1XD C1XD 1.206(13) C5P C6P 1.329(16) C5P C4P 1.422(15) C5P H5P 0.9300 O5'N C5'N 1.391(14) O5'N H5'N 0.8619 O2N C2N 1.228(11) C5D C6D 1.384(15) C5D C4D 1.398(14) C5D H5D 0.9300 O2D C2D 1.220(12) O5'I C5'I 1.399(15) O5'I H5'I 0.8200 O2I C2I 1.229(12) O2C C2C 1.269(13) C5G C6G 1.335(15) C5G C4G 1.447(14) C5G H5G 0.9300 C6G N1G 1.360(13) C6G H6G 0.9300 O2B C2B 1.256(13) O5'E C5'E 1.417(15) O5'E H5'E 0.8200 O2E C2E 1.214(11) O1XF C1XF 1.235(14) N4K C4K 1.335(14) N4K H4K1 0.8600 N4K H4K2 0.8600 O2K C2K 1.227(13) N4O C4O 1.317(13) N4O H4O1 0.8600 N4O H4O2 0.8600 N3O C4O 1.342(12) N3O C2O 1.377(13) N3O H3O 0.8600 N1O C2O 1.374(13) N1O C6O 1.386(12) N1O C1'O 1.471(13) C1'O O1'O 1.388(13) C1'O C2'O 1.482(16) C1'O H1'O 0.9800 O1'O C4'O 1.434(14) O5'M C5'M 1.361(19) O5'M H5'M 0.8200 N4L C4L 1.301(13) N4L H4L1 0.8600 N4L H4L2 0.8600 N1L C6L 1.358(13) N1L C2L 1.405(13) N1L C1'L 1.469(13) C5'L O5'L 1.401(17) C5'L C4'L 1.574(16) C5'L H5L1 0.9700 C5'L H5L2 0.9700 N3L C4L 1.357(13) N3L C2L 1.360(13) N3L H3L 0.8600 C5F C6F 1.343(17) C5F C4F 1.458(14) C5F H5F 0.9300 C4P N3P 1.354(13) N3P C2P 1.399(14) N1N C2N 1.346(12) N1N C6N 1.390(12) N1N C1'N 1.486(12) N3N C4N 1.360(12) N3N C2N 1.376(12) N3N H3N 0.8600 N4N C4N 1.299(13) N4N H4N1 0.8600 N4N H4N2 0.8600 C2'N C1'N 1.534(15) C2'N H2'1 0.9700 C2'N H2'2 0.9700 C6D N1D 1.332(13) C6D H6D 0.9300 N4I C4I 1.302(13) N4I H4I1 0.8600 N4I H4I2 0.8600 N3I C4I 1.354(12) N3I C2I 1.382(12) N3I H3I 0.8600 N1I C6I 1.359(12) N1I C2I 1.366(12) N1I C1'I 1.508(12) N4C C4C 1.308(14) N4C H4C1 0.8600 N4C H4C2 0.8600 N3C C4C 1.328(13) N3C C2C 1.373(14) N1C C2C 1.357(13) N1C C6C 1.366(15) N1C C1'C 1.486(15) O1'C C4'C 1.382(15) O1'C C1'C 1.413(14) O1'G C1'G 1.409(12) O1'G C4'G 1.434(12) C2'G C1'G 1.501(16) C2'G H2'3 0.9700 C2'G H2'4 0.9700 N4B C4B 1.319(14) N4B H4B1 0.8600 N4B H4B2 0.8600 N3B C4B 1.332(14) N3B C2B 1.353(14) N1B C6B 1.362(14) N1B C2B 1.369(13) N1B C1'B 1.465(15) C2'F C1'F 1.47(2) C2'F H2'5 0.9700 C2'F H2'6 0.9700 C4'F O1'F 1.427(14) C4'F C5'F 1.481(18) C4'F H4'F 0.9800 C5'F O5'F 1.42(2) C5'F H5F1 0.9700 C5'F H5F2 0.9700 N1E C2E 1.366(12) N1E C6E 1.367(12) N1E C1'E 1.485(12) N4E C4E 1.336(13) N4E H4E1 0.8600 N4E H4E2 0.8600 N3E C4E 1.355(12) N3E C2E 1.399(12) N3E H3E 0.8600 N1K C2K 1.374(13) N1K C6K 1.376(15) N1K C1'K 1.474(15) N3K C4K 1.327(13) N3K C2K 1.369(14) O2XC C1XC 1.209(15) C2A N1A 1.386(12) N1A C6A 1.360(12) N1A C1'A 1.522(13) C1'A O1'A 1.376(12) C1'A C2'A 1.520(17) C1'A H1'A 0.9800 O1'A C4'A 1.450(13) C4'A C5'A 1.475(16) C4'A H4'A 0.9800 C5'A O5'A 1.440(14) C5'A H5A2 0.9700 C5'A H5A1 0.9700 O5'A H5'A 0.8200 C2'A H2'7 0.9700 C2'A H2'8 0.9700 C6A H6A 0.9300 O5'J C5'J 1.340(19) O5'J H5'J 0.9973 C5'J C4'J 1.501(19) C5'J H5J2 0.9700 C5'J H5J1 0.9700 C4'J H4'J 0.9800 C1'J N1'J 1.456(15) C1'J C2'J 1.511(18) C1'J H1'J 0.9800 N1'J C6J 1.351(15) N1'J C2J 1.394(13) C6J H6J 0.9300 C4J N3J 1.312(13) C2'J H2'9 0.9700 C2'J H2'X 0.9700 C2J N3J 1.353(14) C4O C5O 1.412(14) C4'O C5'O 1.519(17) C4'O H4'O 0.9800 C5'O O5'O 1.378(18) C5'O H5O2 0.9700 C5'O H5O1 0.9700 O5'O H5'O 0.9926 C2'O H2'Y 0.9700 C2'O H2'Z 0.9700 C5O C6O 1.341(15) C5O H5O 0.9300 C6O H6O 0.9300 C5'M C4'M 1.508(19) C5'M H5M2 0.9700 C5'M H5M1 0.9700 C4'M S3'M 1.947(17) C4'M H4'M 0.9800 N1M C6M 1.355(16) N1M C2M 1.410(14) N1M C1'M 1.465(17) C2M N3M 1.360(15) N3M C4M 1.333(14) C4M C5M 1.431(15) C6M C5M 1.343(19) C6M H6M 0.9300 C5M H5M 0.9300 C4L C5L 1.420(14) C5L C6L 1.361(15) C5L H5L 0.9300 C6L H6L 0.9300 C1'L O1'L 1.395(12) C1'L C2'L 1.552(16) C1'L H1'L 0.9800 O1'L C4'L 1.458(13) C4'L H4'L 0.9800 O5'L H5'L 0.9937 C2'L H2'A 0.9700 C2'L H2'B 0.9700 C2F N1F 1.393(13) N1F C6F 1.334(15) N1F C1'F 1.487(15) C6F H6F 0.9300 O5H H5H2 0.8200 C5'H O5'H 1.38(3) C5'H C4'H 1.536(16) C5'H H5HA 0.9700 C5'H H5HB 0.9700 C4'H O1'H 1.426(13) C4'H H4'H 0.9800 O1'H C1'H 1.412(12) C1'H N1H 1.462(14) C1'H C2'H 1.529(17) C1'H H1'H 0.9800 N1H C6H 1.373(13) N1H C2H 1.382(12) C6H C5H 1.335(15) C6H H6H 0.9300 C5H C4H 1.399(13) C5H H5H 0.9300 C4H N4H 1.318(13) C4H N3H 1.347(12) N4H H4H1 0.8600 N4H H4H2 0.8600 C2'H H2'C 0.9700 C2'H H2'D 0.9700 N3H C2H 1.372(13) N3H H3H 0.8600 C1XD C2XD 1.488(16) C2P N1P 1.346(13) N1P C6P 1.375(14) N1P C1'P 1.462(14) C1'P C2'P 1.513(18) C1'P H1'P 0.9800 C4'P C5'P 1.57(2) C4'P H4'P 0.9800 C6P H6P 0.9300 C2'P H20P 0.9700 C2'P H21P 0.9700 C5'N C4'N 1.503(15) C5'N H5N2 0.9700 C5'N H5N1 0.9700 C4'N O1'N 1.431(13) C4'N H4'N 0.9800 O1'N C1'N 1.404(12) C1'N H1'N 0.9800 C4N C5N 1.424(14) C5N C6N 1.336(14) C5N H5N 0.9300 C6N H6N 0.9300 C4D N3D 1.330(12) N1D C2D 1.393(13) N1D C1'D 1.498(13) C1'D O1'D 1.439(12) C1'D C2'D 1.495(17) C1'D H1'D 0.9800 O1'D C4'D 1.427(15) C4'D C5'D 1.553(18) C4'D H4'D 0.9800 C2'D H20E 0.9700 C2'D H20F 0.9700 C2D N3D 1.377(13) N3D H3D 0.8600 C4I C5I 1.403(13) C1'I O1'I 1.420(13) C1'I C2'I 1.460(17) C1'I H1'I 0.9800 O1'I C4'I 1.440(13) C4'I C5'I 1.493(16) C4'I H4'I 0.9800 C5'I H5I1 0.9700 C5'I H5I2 0.9700 C2'I H2'G 0.9700 C2'I H2'H 0.9700 C5I C6I 1.371(14) C5I H5I 0.9300 C6I H6I 0.9300 C4C C5C 1.434(15) C1'C C2'C 1.50(2) C1'C H1'C 0.9800 C4'C C5'C 1.508(18) C4'C H4'C 0.9800 C5'C O5'C 1.382(16) C5'C H5C2 0.9700 C5'C H5C1 0.9700 O5'C H5'C 0.8200 C5C C6C 1.354(18) C5C H5C 0.9300 C6C H6C 0.9300 C4G N3G 1.297(13) N1G C2G 1.427(12) N1G C1'G 1.473(12) C1'G H1'G 0.9800 C4'G C5'G 1.461(17) C4'G H4'G 0.9800 C2G N3G 1.374(13) C4B C5B 1.399(15) C1'B O1'B 1.404(13) C1'B C2'B 1.515(19) C1'B H1'B 0.9800 O1'B C4'B 1.409(14) C4'B C5'B 1.52(2) C4'B H4'B 0.9800 C5'B O5B 1.28(4) C5'B H5BD 0.9700 C5'B H5BC 0.9700 C2'B H2'I 0.9700 C2'B H2'J 0.9700 C5B C6B 1.336(17) C5B H5B 0.9300 C6B H6B 0.9300 O1'F C1'F 1.389(15) C5'E C4'E 1.485(16) C5'E H5E1 0.9700 C5'E H5E2 0.9700 C4'E O1'E 1.435(13) C4'E H4'E 0.9800 O1'E C1'E 1.392(11) C1'E C2'E 1.516(15) C1'E H1'E 0.9800 C6E C5E 1.357(14) C6E H6E 0.9300 C5E C4E 1.413(14) C5E H5E 0.9300 C2'E H2'K 0.9700 C2'E H2'L 0.9700 C1XF C2XF 1.510(15) C4K C5K 1.453(15) C5K C6K 1.302(17) C5K H5K 0.9300 C6K H6K 0.9300 C1'K C2'K 1.527(19) C1'K H1'K 0.9800 O1XC C1XC 1.241(15) C1XA O1XA 1.249(19) C1XA C2XA 1.515(17) C5'G H5G1 0.9700 C5'G H5G2 0.9700 C4'K C5'K 1.68(2) C4'K H4'K 0.9800 C1'F H1'F 0.9800 C5'K O5'K 1.266(19) C5'K H5K2 0.9700 C5'K H5K1 0.9700 C2'K H2'M 0.9700 C2'K H2'N 0.9700 O5'F H5'F 0.8200 C1XC C2XC 1.496(17) F1XD C2XD 1.305(18) F2XC C2XC 1.32(2) C2XC F3XC 1.334(19) F3XD C2XD 1.333(15) C5'D O5D 1.360(19) C5'D H5DB 0.9700 C5'D H5DA 0.9700 O1XB C1XB 1.234(17) C2'C H2'O 0.9700 C2'C H2'P 0.9700 C1XB O2XB 1.241(16) C1XB C2XB 1.520(19) F2XB C2XB 1.314(17) F3XB C2XB 1.350(18) C2XB F1XB 1.306(17) C2XD F2XD 1.321(19) O5'B H5B2 0.8200 C1'M C2'M 1.53(2) C1'M H1'M 0.9800 C2'M S3'M 1.52(2) C2'M H2'Q 0.9700 C2'M H2'R 0.9700 O5'P C5'P 1.285(18) O5'P H5'P 0.8200 C5'P H5P1 0.9700 C5'P H5P2 0.9700 O1XG C1XG 1.218(14) O2XG C1XG 1.252(16) C1XG C2XG 1.482(17) F1XG C2XG 1.320(15) C2XG F3XG 1.281(17) C2XG F2XG 1.318(18) O1XE C1XE 1.196(18) O2XE C1XE 1.234(19) C1XE C2XE 1.527(19) F3XE C2XE 1.281(19) F1XE C2XE 1.35(2) F2XE C2XE 1.33(2) O5'D H5D2 0.8200 O5D H5D1 0.8501 O5'H H5H1 1.0046 O5'K H5'K 0.8200 O5B H5B1 0.8200 O2XH C1XH 1.17(3) C2XH F3XH 1.317(19) C2XH F2XH 1.34(2) C2XH F1XH 1.351(19) C2XH C1XH 1.52(2) O1XH C1XH 1.38(4) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C4G C5G C6G N1G 1.4(16) C2O N1O C1'O O1'O 156.0(9) C6O N1O C1'O O1'O -23.4(14) C2O N1O C1'O C2'O -81.4(11) C6O N1O C1'O C2'O 99.2(11) N1O C1'O O1'O C4'O 115.9(10) C2'O C1'O O1'O C4'O -8.4(12) C6P C5P C4P N4P 178.1(11) C6P C5P C4P N3P 0.1(17) N4P C4P N3P C2P -179.6(10) C5P C4P N3P C2P -1.5(16) C4'N S3'N C2'N C1'N -40.2(7) C4D C5D C6D N1D -0.4(17) C4'G S3'G C2'G C1'G 30.4(9) C4'F S3'F C2'F C1'F 26.4(12) C2'F S3'F C4'F O1'F -3.3(12) C2'F S3'F C4'F C5'F 122.9(12) O1'F C4'F C5'F O5'F 72.5(16) S3'F C4'F C5'F O5'F -53.5(16) C2A N3A C4A N4A 178.0(9) C2A N3A C4A C5A -3.8(14) C6A C5A C4A N4A -178.6(10) C6A C5A C4A N3A 3.2(14) C4A N3A C2A O2A -177.9(10) C4A N3A C2A N1A 2.9(14) O2A C2A N1A C6A 179.3(10) N3A C2A N1A C6A -1.6(13) O2A C2A N1A C1'A -1.1(14) N3A C2A N1A C1'A 178.0(8) C6A N1A C1'A O1'A -23.7(13) C2A N1A C1'A O1'A 156.7(8) C6A N1A C1'A C2'A 96.0(11) C2A N1A C1'A C2'A -83.6(11) C2'A C1'A O1'A C4'A -5.6(11) N1A C1'A O1'A C4'A 115.5(9) C1'A O1'A C4'A C5'A -149.5(9) C1'A O1'A C4'A S3'A -23.6(9) C2'A S3'A C4'A O1'A 36.5(7) C2'A S3'A C4'A C5'A 157.9(9) O1'A C4'A C5'A O5'A 61.5(12) S3'A C4'A C5'A O5'A -58.1(13) O1'A C1'A C2'A S3'A 33.1(10) N1A C1'A C2'A S3'A -85.6(8) C4'A S3'A C2'A C1'A -39.1(7) C4A C5A C6A N1A -2.2(16) C2A N1A C6A C5A 1.4(15) C1'A N1A C6A C5A -178.2(10) C1'J O1'J C4'J C5'J -141.1(12) C1'J O1'J C4'J S3'J -19.7(13) O5'J C5'J C4'J O1'J 59.7(17) O5'J C5'J C4'J S3'J -58.2(15) C2'J S3'J C4'J O1'J -7.6(11) C2'J S3'J C4'J C5'J 112.7(11) C4'J O1'J C1'J N1'J 165.1(11) C4'J O1'J C1'J C2'J 43.9(15) O1'J C1'J N1'J C6J -36.6(14) C2'J C1'J N1'J C6J 80.3(14) O1'J C1'J N1'J C2J 147.6(10) C2'J C1'J N1'J C2J -95.5(13) C4J C5J C6J N1'J 3.0(18) C2J N1'J C6J C5J -2.8(18) C1'J N1'J C6J C5J -178.5(11) C6J C5J C4J N3J -1.4(17) C6J C5J C4J N4J 177.6(11) O1'J C1'J C2'J S3'J -45.3(12) N1'J C1'J C2'J S3'J -162.2(8) C4'J S3'J C2'J C1'J 29.2(10) C6J N1'J C2J O2J -175.9(11) C1'J N1'J C2J O2J 0.0(16) C6J N1'J C2J N3J 0.9(16) C1'J N1'J C2J N3J 176.8(10) N4J C4J N3J C2J -179.4(10) C5J C4J N3J C2J -0.4(16) O2J C2J N3J C4J 177.3(11) N1'J C2J N3J C4J 0.6(16) C2O N3O C4O N4O -179.7(10) C2O N3O C4O C5O -1.0(15) C6O N1O C2O O2O -178.0(10) C1'O N1O C2O O2O 2.6(15) C6O N1O C2O N3O 4.0(14) C1'O N1O C2O N3O -175.4(9) C4O N3O C2O O2O 179.1(10) C4O N3O C2O N1O -2.8(15) C1'O O1'O C4'O C5'O -145.7(10) C1'O O1'O C4'O S3'O -22.0(10) C2'O S3'O C4'O O1'O 35.7(7) C2'O S3'O C4'O C5'O 155.5(9) O1'O C4'O C5'O O5'O 65.4(16) S3'O C4'O C5'O O5'O -53.0(16) O1'O C1'O C2'O S3'O 34.7(10) N1O C1'O C2'O S3'O -87.3(9) C4'O S3'O C2'O C1'O -39.6(8) N4O C4O C5O C6O -177.6(11) N3O C4O C5O C6O 3.8(16) C4O C5O C6O N1O -2.7(17) C2O N1O C6O C5O -1.3(16) C1'O N1O C6O C5O 178.1(11) C1'M O1'M C4'M C5'M -151.4(13) C1'M O1'M C4'M S3'M -35.5(13) O5'M C5'M C4'M O1'M 57.4(18) O5'M C5'M C4'M S3'M -52.0(15) C6M N1M C2M O2M 179.4(11) C1'M N1M C2M O2M -4.8(17) C6M N1M C2M N3M 5.0(17) C1'M N1M C2M N3M -179.1(11) O2M C2M N3M C4M -178.6(11) N1M C2M N3M C4M -4.6(16) C2M N3M C4M N4M -177.0(10) C2M N3M C4M C5M 2.0(16) C2M N1M C6M C5M -2.8(19) C1'M N1M C6M C5M -178.2(13) N1M C6M C5M C4M 0.1(19) N3M C4M C5M C6M 0.4(17) N4M C4M C5M C6M 179.4(12) C2L N3L C4L N4L -179.9(10) C2L N3L C4L C5L -0.6(15) N4L C4L C5L C6L -179.2(10) N3L C4L C5L C6L 1.5(16) C2L N1L C6L C5L -1.9(16) C1'L N1L C6L C5L 178.5(10) C4L C5L C6L N1L -0.3(17) C6L N1L C1'L O1'L -19.2(14) C2L N1L C1'L O1'L 161.1(9) C6L N1L C1'L C2'L 101.0(11) C2L N1L C1'L C2'L -78.6(11) N1L C1'L O1'L C4'L 115.4(9) C2'L C1'L O1'L C4'L -6.5(11) C1'L O1'L C4'L C5'L -146.1(9) C1'L O1'L C4'L S3'L -23.8(10) O5'L C5'L C4'L O1'L 174.3(11) O5'L C5'L C4'L S3'L 55.5(14) C2'L S3'L C4'L O1'L 37.6(7) C2'L S3'L C4'L C5'L 155.2(9) C4L N3L C2L O2L -177.2(10) C4L N3L C2L N1L -1.5(15) C6L N1L C2L O2L 178.5(10) C1'L N1L C2L O2L -1.8(15) C6L N1L C2L N3L 2.7(15) C1'L N1L C2L N3L -177.6(9) O1'L C1'L C2'L S3'L 33.8(9) N1L C1'L C2'L S3'L -86.1(9) C4'L S3'L C2'L C1'L -39.5(7) C2F N3F C4F N4F -179.5(10) C2F N3F C4F C5F -1.1(16) C6F C5F C4F N4F 179.9(12) C6F C5F C4F N3F 1.4(17) C4F N3F C2F O2F -179.3(10) C4F N3F C2F N1F -2.0(15) O2F C2F N1F C6F -177.8(12) N3F C2F N1F C6F 4.9(16) O2F C2F N1F C1'F -0.5(16) N3F C2F N1F C1'F -177.8(10) C2F N1F C6F C5F -5(2) C1'F N1F C6F C5F 178.2(13) C4F C5F C6F N1F 1.5(19) O5'H C5'H C4'H O1'H -171.8(14) O5'H C5'H C4'H S3'H 69.8(15) C2'H S3'H C4'H O1'H 36.9(7) C2'H S3'H C4'H C5'H 157.8(8) C5'H C4'H O1'H C1'H -145.4(9) S3'H C4'H O1'H C1'H -22.7(10) C4'H O1'H C1'H N1H 115.3(10) C4'H O1'H C1'H C2'H -7.8(12) O1'H C1'H N1H C6H -23.4(14) C2'H C1'H N1H C6H 96.0(11) O1'H C1'H N1H C2H 156.3(9) C2'H C1'H N1H C2H -84.4(11) C2H N1H C6H C5H -5.6(17) C1'H N1H C6H C5H 174.0(11) N1H C6H C5H C4H 3.4(17) C6H C5H C4H N4H 179.6(11) C6H C5H C4H N3H -0.2(16) O1'H C1'H C2'H S3'H 34.9(10) N1H C1'H C2'H S3'H -85.3(9) C4'H S3'H C2'H C1'H -40.6(7) N4H C4H N3H C2H 179.4(10) C5H C4H N3H C2H -0.8(15) C4H N3H C2H O2H -179.5(10) C4H N3H C2H N1H -1.3(14) C6H N1H C2H O2H -177.5(10) C1'H N1H C2H O2H 2.9(15) C6H N1H C2H N3H 4.4(15) C1'H N1H C2H N3H -175.3(9) C4P N3P C2P O2P -179.5(11) C4P N3P C2P N1P 1.2(15) O2P C2P N1P C6P -178.8(11) N3P C2P N1P C6P 0.6(16) O2P C2P N1P C1'P -1.3(16) N3P C2P N1P C1'P 178.1(9) C4'P O1'P C1'P N1P 158.1(13) C4'P O1'P C1'P C2'P 37.2(17) C2P N1P C1'P O1'P 157.0(10) C6P N1P C1'P O1'P -25.5(15) C2P N1P C1'P C2'P -87.2(13) C6P N1P C1'P C2'P 90.4(14) C1'P O1'P C4'P C5'P -137.6(15) C1'P O1'P C4'P S3'P -11.9(18) C2'P S3'P C4'P O1'P -14.3(15) C2'P S3'P C4'P C5'P 111.1(14) C4P C5P C6P N1P 1.6(18) C2P N1P C6P C5P -2.0(18) C1'P N1P C6P C5P -179.3(11) O1'P C1'P C2'P S3'P -45.8(13) N1P C1'P C2'P S3'P -164.2(9) C4'P S3'P C2'P C1'P 33.5(13) O5'N C5'N C4'N O1'N 179.1(8) O5'N C5'N C4'N S3'N 59.5(11) C2'N S3'N C4'N O1'N 35.9(7) C2'N S3'N C4'N C5'N 156.7(8) C5'N C4'N O1'N C1'N -142.1(9) S3'N C4'N O1'N C1'N -19.7(9) C4'N O1'N C1'N N1N 112.8(9) C4'N O1'N C1'N C2'N -11.3(10) C2N N1N C1'N O1'N 157.7(8) C6N N1N C1'N O1'N -20.9(13) C2N N1N C1'N C2'N -80.0(11) C6N N1N C1'N C2'N 101.3(10) S3'N C2'N C1'N O1'N 37.0(9) S3'N C2'N C1'N N1N -85.7(8) C6N N1N C2N O2N -178.1(10) C1'N N1N C2N O2N 3.2(15) C6N N1N C2N N3N 1.1(14) C1'N N1N C2N N3N -177.6(9) C4N N3N C2N O2N 179.8(10) C4N N3N C2N N1N 0.6(14) C2N N3N C4N N4N 176.7(10) C2N N3N C4N C5N -2.2(15) N4N C4N C5N C6N -176.8(10) N3N C4N C5N C6N 2.1(16) C4N C5N C6N N1N -0.5(16) C2N N1N C6N C5N -1.1(15) C1'N N1N C6N C5N 177.5(10) C6D C5D C4D N4D -179.0(10) C6D C5D C4D N3D 0.0(16) C5D C6D N1D C2D 1.0(17) C5D C6D N1D C1'D 178.1(11) C6D N1D C1'D O1'D -16.0(14) C2D N1D C1'D O1'D 161.3(9) C6D N1D C1'D C2'D 103.6(12) C2D N1D C1'D C2'D -79.2(11) C2'D C1'D O1'D C4'D -3.6(12) N1D C1'D O1'D C4'D 119.4(10) C1'D O1'D C4'D C5'D -148.0(12) C1'D O1'D C4'D S3'D -26.6(10) C2'D S3'D C4'D O1'D 39.5(8) C2'D S3'D C4'D C5'D 156.2(9) O1'D C1'D C2'D S3'D 33.5(10) N1D C1'D C2'D S3'D -84.8(9) C4'D S3'D C2'D C1'D -41.1(8) C6D N1D C2D O2D 178.7(11) C1'D N1D C2D O2D 1.5(15) C6D N1D C2D N3D -1.1(15) C1'D N1D C2D N3D -178.4(9) N4D C4D N3D C2D 178.8(10) C5D C4D N3D C2D -0.2(16) O2D C2D N3D C4D -179.1(10) N1D C2D N3D C4D 0.7(15) C2I N3I C4I N4I -178.4(9) C2I N3I C4I C5I -1.6(15) C6I N1I C2I O2I 178.4(10) C1'I N1I C2I O2I 1.8(15) C6I N1I C2I N3I 0.2(15) C1'I N1I C2I N3I -176.4(9) C4I N3I C2I O2I -177.8(10) C4I N3I C2I N1I 0.4(15) C6I N1I C1'I O1'I -15.7(14) C2I N1I C1'I O1'I 160.9(9) C6I N1I C1'I C2'I 104.9(12) C2I N1I C1'I C2'I -78.6(12) C2'I C1'I O1'I C4'I -8.8(11) N1I C1'I O1'I C4'I 113.1(9) C1'I O1'I C4'I C5'I -145.4(9) C1'I O1'I C4'I S3'I -21.4(9) C2'I S3'I C4'I O1'I 35.2(7) C2'I S3'I C4'I C5'I 158.0(8) O1'I C4'I C5'I O5'I 58.4(15) S3'I C4'I C5'I O5'I -61.6(13) O1'I C1'I C2'I S3'I 35.2(10) N1I C1'I C2'I S3'I -83.3(9) C4'I S3'I C2'I C1'I -39.8(8) N4I C4I C5I C6I 178.8(10) N3I C4I C5I C6I 2.0(16) C2I N1I C6I C5I 0.3(17) C1'I N1I C6I C5I 176.7(11) C4I C5I C6I N1I -1.4(17) C2C N3C C4C N4C 179.1(9) C2C N3C C4C C5C 0.7(15) C6C N1C C2C O2C 179.7(10) C1'C N1C C2C O2C 3.8(15) C6C N1C C2C N3C -2.5(15) C1'C N1C C2C N3C -178.3(10) C4C N3C C2C O2C 178.5(10) C4C N3C C2C N1C 0.7(15) C4'C O1'C C1'C N1C 129.6(10) C4'C O1'C C1'C C2'C 3.3(15) C2C N1C C1'C O1'C 151.7(10) C6C N1C C1'C O1'C -24.0(15) C2C N1C C1'C C2'C -83.8(13) C6C N1C C1'C C2'C 100.4(13) C1'C O1'C C4'C C5'C -153.4(11) C1'C O1'C C4'C S3'C -33.9(12) O1'C C4'C C5'C O5'C 62.8(16) S3'C C4'C C5'C O5'C -50.8(14) N4C C4C C5C C6C -178.7(10) N3C C4C C5C C6C -0.4(16) C4C C5C C6C N1C -1.3(16) C2C N1C C6C C5C 2.8(16) C1'C N1C C6C C5C 178.3(11) C6G C5G C4G N3G -1.7(16) C6G C5G C4G N4G -179.4(10) C5G C6G N1G C2G 0.5(16) C5G C6G N1G C1'G 179.5(10) C4'G O1'G C1'G N1G 164.1(8) C4'G O1'G C1'G C2'G 46.7(11) C6G N1G C1'G O1'G -21.6(14) C2G N1G C1'G O1'G 157.5(8) C6G N1G C1'G C2'G 92.6(12) C2G N1G C1'G C2'G -88.3(11) S3'G C2'G C1'G O1'G -48.7(10) S3'G C2'G C1'G N1G -161.7(7) C1'G O1'G C4'G C5'G -144.4(10) C1'G O1'G C4'G S3'G -21.7(10) C2'G S3'G C4'G O1'G -6.7(9) C2'G S3'G C4'G C5'G 112.6(10) C6G N1G C2G O2G -178.3(10) C1'G N1G C2G O2G 2.6(14) C6G N1G C2G N3G -2.2(14) C1'G N1G C2G N3G 178.7(8) N4G C4G N3G C2G 177.6(9) C5G C4G N3G C2G 0.1(15) O2G C2G N3G C4G 177.7(10) N1G C2G N3G C4G 1.8(14) C2B N3B C4B N4B 179.9(10) C2B N3B C4B C5B -5.6(17) C4B N3B C2B O2B -177.5(11) C4B N3B C2B N1B 1.8(16) C6B N1B C2B O2B -179.1(10) C1'B N1B C2B O2B -2.2(16) C6B N1B C2B N3B 1.6(16) C1'B N1B C2B N3B 178.5(10) C6B N1B C1'B O1'B -30.9(15) C2B N1B C1'B O1'B 152.2(10) C6B N1B C1'B C2'B 84.7(13) C2B N1B C1'B C2'B -92.2(13) N1B C1'B O1'B C4'B 162.3(10) C2'B C1'B O1'B C4'B 42.5(14) C1'B O1'B C4'B C5'B -141.8(12) C1'B O1'B C4'B S3'B -16.6(13) C2'B S3'B C4'B O1'B -11.3(10) C2'B S3'B C4'B C5'B 111.6(11) O1'B C4'B C5'B O5B 63(3) S3'B C4'B C5'B O5B -59(3) O1'B C1'B C2'B S3'B -47.9(12) N1B C1'B C2'B S3'B -164.0(8) C4'B S3'B C2'B C1'B 32.6(10) N4B C4B C5B C6B -179.4(11) N3B C4B C5B C6B 6.2(17) C4B C5B C6B N1B -2.7(17) C2B N1B C6B C5B -1.0(17) C1'B N1B C6B C5B -177.8(11) C5'F C4'F O1'F C1'F -154.9(12) S3'F C4'F O1'F C1'F -22.8(14) O5'E C5'E C4'E O1'E -79.5(13) O5'E C5'E C4'E S3'E 161.0(9) C2'E S3'E C4'E O1'E 38.6(7) C2'E S3'E C4'E C5'E 160.4(9) C5'E C4'E O1'E C1'E -148.3(9) S3'E C4'E O1'E C1'E -25.2(9) C4'E O1'E C1'E N1E 117.4(9) C4'E O1'E C1'E C2'E -5.4(11) C2E N1E C1'E O1'E 161.7(8) C6E N1E C1'E O1'E -16.3(13) C2E N1E C1'E C2'E -77.0(11) C6E N1E C1'E C2'E 104.9(10) C2E N1E C6E C5E 1.3(15) C1'E N1E C6E C5E 179.2(10) N1E C6E C5E C4E 0.1(16) C2E N3E C4E N4E 178.3(9) C2E N3E C4E C5E -0.2(15) C6E C5E C4E N4E -179.0(10) C6E C5E C4E N3E -0.6(15) O1'E C1'E C2'E S3'E 33.5(9) N1E C1'E C2'E S3'E -87.0(8) C4'E S3'E C2'E C1'E -40.2(7) C6E N1E C2E O2E 178.5(9) C1'E N1E C2E O2E 0.5(14) C6E N1E C2E N3E -1.9(13) C1'E N1E C2E N3E -180.0(8) C4E N3E C2E O2E -179.0(9) C4E N3E C2E N1E 1.4(13) O2XF C1XF C2XF F2XF -37.7(17) O1XF C1XF C2XF F2XF 144.2(13) O2XF C1XF C2XF F3XF 83.4(15) O1XF C1XF C2XF F3XF -94.7(14) O2XF C1XF C2XF F1XF -157.3(13) O1XF C1XF C2XF F1XF 24.6(17) C2K N3K C4K N4K -179.8(10) C2K N3K C4K C5K -1.5(16) N3K C4K C5K C6K 1.6(17) N4K C4K C5K C6K 179.8(11) C4K C5K C6K N1K -0.2(18) C2K N1K C6K C5K -1.1(18) C1'K N1K C6K C5K 179.4(12) C4'K O1'K C1'K N1K 123.8(11) C4'K O1'K C1'K C2'K -2.0(14) C2K N1K C1'K O1'K 156.2(10) C6K N1K C1'K O1'K -24.3(16) C2K N1K C1'K C2'K -79.7(13) C6K N1K C1'K C2'K 99.8(13) C4K N3K C2K O2K 179.3(11) C4K N3K C2K N1K 0.1(16) C6K N1K C2K O2K -178.0(11) C1'K N1K C2K O2K 1.5(16) C6K N1K C2K N3K 1.2(16) C1'K N1K C2K N3K -179.3(10) O1'G C4'G C5'G O5'G -55.7(14) S3'G C4'G C5'G O5'G -174.8(9) C1'K O1'K C4'K C5'K -141.3(12) C1'K O1'K C4'K S3'K -29.8(12) C2'K S3'K C4'K O1'K 41.8(9) C2'K S3'K C4'K C5'K 152.2(10) C4'F O1'F C1'F C2'F 44.1(15) C4'F O1'F C1'F N1F 165.1(11) S3'F C2'F C1'F O1'F -45.1(14) S3'F C2'F C1'F N1F -161.2(10) C6F N1F C1'F O1'F -27.1(17) C2F N1F C1'F O1'F 155.7(10) C6F N1F C1'F C2'F 90.2(15) C2F N1F C1'F C2'F -87.0(14) O1'K C4'K C5'K O5'K -179.6(15) S3'K C4'K C5'K O5'K 68.9(18) O1'K C1'K C2'K S3'K 32.5(12) N1K C1'K C2'K S3'K -90.9(10) C4'K S3'K C2'K C1'K -40.9(8) O2XA C1XA C2XA F1XA -99.6(17) O1XA C1XA C2XA F1XA 88.6(17) O2XA C1XA C2XA F2XA 137.9(15) O1XA C1XA C2XA F2XA -34(2) O2XA C1XA C2XA F3XA 18(2) O1XA C1XA C2XA F3XA -153.6(14) O2XC C1XC C2XC F1XC -161.9(18) O1XC C1XC C2XC F1XC 15(3) O2XC C1XC C2XC F2XC 74(2) O1XC C1XC C2XC F2XC -109.4(19) O2XC C1XC C2XC F3XC -41(2) O1XC C1XC C2XC F3XC 135.5(16) O1'D C4'D C5'D O5D -167(3) S3'D C4'D C5'D O5D 76(3) O1'C C1'C C2'C S3'C 31.9(14) N1C C1'C C2'C S3'C -90.9(11) C4'C S3'C C2'C C1'C -41.4(10) O1XB C1XB C2XB F1XB -170.0(17) O2XB C1XB C2XB F1XB 11(2) O1XB C1XB C2XB F2XB 67.8(19) O2XB C1XB C2XB F2XB -111.1(16) O1XB C1XB C2XB F3XB -48(2) O2XB C1XB C2XB F3XB 133.5(15) O1XD C1XD C2XD F1XD 134.8(16) O2XD C1XD C2XD F1XD -49(2) O1XD C1XD C2XD F2XD -105.6(18) O2XD C1XD C2XD F2XD 70.8(19) O1XD C1XD C2XD F3XD 14(2) O2XD C1XD C2XD F3XD -170.0(16) C4'M O1'M C1'M N1M 140.6(12) C4'M O1'M C1'M C2'M 21(2) C6M N1M C1'M O1'M -28.2(18) C2M N1M C1'M O1'M 156.2(11) C6M N1M C1'M C2'M 91.2(16) C2M N1M C1'M C2'M -84.4(15) O1'M C1'M C2'M S3'M 10(2) N1M C1'M C2'M S3'M -106.9(15) O1'P C4'P C5'P O5'P -68(2) S3'P C4'P C5'P O5'P 167.7(15) O1XG C1XG C2XG F3XG 18(2) O2XG C1XG C2XG F3XG -158.7(16) O1XG C1XG C2XG F2XG -105.1(18) O2XG C1XG C2XG F2XG 78.0(19) O1XG C1XG C2XG F1XG 137.5(15) O2XG C1XG C2XG F1XG -39(2) O1XE C1XE C2XE F3XE 147(2) O2XE C1XE C2XE F3XE -29(3) O1XE C1XE C2XE F2XE -93(3) O2XE C1XE C2XE F2XE 90(3) O1XE C1XE C2XE F1XE 24(3) O2XE C1XE C2XE F1XE -152(2) C1'M C2'M S3'M C4'M -25.9(17) F3XH C2XH C1XH O2XH -125(2) F2XH C2XH C1XH O2XH 0(4) F1XH C2XH C1XH O2XH 123(2) F3XH C2XH C1XH O1XH 44(3) F2XH C2XH C1XH O1XH 169(3) F1XH C2XH C1XH O1XH -68(3)