#------------------------------------------------------------------------------ #$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102814.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102814 loop_ _publ_author_name 'Selvaraj, M.' 'Thamotharan, S.' 'Roy, Siddhartha' 'Vijayan, M.' _publ_section_title ; X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 459 _journal_page_last 468 _journal_volume 63 _journal_year 2007 _chemical_formula_moiety 'C6 H15 N2 O2 +, C4 H5 O6 -' _chemical_formula_sum 'C10 H20 N2 O8' _chemical_formula_weight 296.28 _chemical_name_systematic ; L-lysine L-hydrogen tartrate ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.748(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.1022(11) _cell_length_b 17.444(4) _cell_length_c 7.547(2) _cell_measurement_reflns_used 1401 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 24.0 _cell_measurement_theta_min 2.3 _cell_volume 665.6(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997) and PyMOL (DeLano, 2002)' _computing_publication_material 'PLATON (Spek, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 3396 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.34 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 316 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.250 _refine_diff_density_min -0.189 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 288 _refine_ls_number_reflns 1200 _refine_ls_number_restraints 303 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0482 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1144 _refine_ls_wR_factor_ref 0.1160 _reflns_number_gt 1146 _reflns_number_total 1200 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bk5044.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1A 0.060(3) 0.2889(10) -0.017(2) 0.058(3) Uani d PDU 0.608(6) A 1 O O2A -0.185(2) 0.3939(7) -0.0531(15) 0.055(3) Uani d PDU 0.608(6) A 1 N N1A -0.264(3) 0.2161(5) 0.1687(15) 0.044(3) Uani d PDU 0.608(6) A 1 H HA1A -0.0915 0.2054 0.1819 0.066 Uiso calc PR 0.608(6) A 1 H HA1B -0.3441 0.1921 0.0723 0.066 Uiso calc PR 0.608(6) A 1 H HA1C -0.3319 0.2004 0.2648 0.066 Uiso calc PR 0.608(6) A 1 N N7A 0.304(4) 0.4380(10) 0.8529(13) 0.055(3) Uani d PDU 0.608(6) A 1 H HA7A 0.2475 0.4862 0.8414 0.083 Uiso calc PR 0.608(6) A 1 H HA7B 0.4665 0.4371 0.9131 0.083 Uiso calc PR 0.608(6) A 1 H HA7C 0.1957 0.4110 0.9120 0.083 Uiso calc PR 0.608(6) A 1 C C1A -0.123(2) 0.3301(6) 0.0162(13) 0.043(2) Uani d PDU 0.608(6) A 1 C C2A -0.3021(16) 0.2996(4) 0.1470(11) 0.0406(19) Uani d PDU 0.608(6) A 1 H H2A -0.4858 0.3085 0.0944 0.049 Uiso calc PR 0.608(6) A 1 C C3A -0.2569(14) 0.3413(4) 0.3220(10) 0.0481(16) Uani d PDU 0.608(6) A 1 H H3A1 -0.3505 0.3141 0.4066 0.058 Uiso calc PR 0.608(6) A 1 H H3A2 -0.3354 0.3918 0.3051 0.058 Uiso calc PR 0.608(6) A 1 C C4A 0.0281(16) 0.3506(7) 0.4045(12) 0.057(2) Uani d PDU 0.608(6) A 1 H H4A1 0.1121 0.3008 0.4205 0.068 Uiso calc PR 0.608(6) A 1 H H4A2 0.1231 0.3808 0.3259 0.068 Uiso calc PR 0.608(6) A 1 C C5A 0.0372(17) 0.3901(6) 0.5825(12) 0.0594(18) Uani d PDU 0.608(6) A 1 H H5A1 -0.0542 0.4388 0.5648 0.071 Uiso calc PR 0.608(6) A 1 H H5A2 -0.0574 0.3591 0.6596 0.071 Uiso calc PR 0.608(6) A 1 C C6A 0.3080(16) 0.4041(6) 0.6737(12) 0.061(2) Uani d PDU 0.608(6) A 1 H H6A1 0.3995 0.4385 0.6018 0.073 Uiso calc PR 0.608(6) A 1 H H6A2 0.4045 0.3560 0.6855 0.073 Uiso calc PR 0.608(6) A 1 O O1B 0.102(4) 0.2779(13) 0.020(3) 0.053(4) Uani d PDU 0.392(6) A 2 O O2B -0.137(4) 0.3842(9) 0.004(2) 0.052(3) Uani d PDU 0.392(6) A 2 N N1B -0.315(5) 0.2029(8) 0.152(2) 0.041(3) Uani d PDU 0.392(6) A 2 H HB1A -0.1730 0.1794 0.1206 0.061 Uiso calc PR 0.392(6) A 2 H HB1B -0.4473 0.1998 0.0626 0.061 Uiso calc PR 0.392(6) A 2 H HB1C -0.3618 0.1803 0.2486 0.061 Uiso calc PR 0.392(6) A 2 N N7B 0.312(6) 0.4550(15) 0.8378(16) 0.048(4) Uani d PDU 0.392(6) A 2 H HB7A 0.1609 0.4437 0.8786 0.072 Uiso calc PR 0.392(6) A 2 H HB7B 0.3685 0.5008 0.8787 0.072 Uiso calc PR 0.392(6) A 2 H HB7C 0.4329 0.4197 0.8750 0.072 Uiso calc PR 0.392(6) A 2 C C1B -0.093(4) 0.3156(10) 0.0480(18) 0.046(3) Uani d PDU 0.392(6) A 2 C C2B -0.252(3) 0.2843(8) 0.1919(16) 0.044(2) Uani d PDU 0.392(6) A 2 H H2B -0.4163 0.3135 0.1891 0.053 Uiso calc PR 0.392(6) A 2 C C3B -0.089(2) 0.2925(6) 0.3744(15) 0.055(2) Uani d PDU 0.392(6) A 2 H H3B1 -0.1891 0.2716 0.4638 0.066 Uiso calc PR 0.392(6) A 2 H H3B2 0.0711 0.2625 0.3768 0.066 Uiso calc PR 0.392(6) A 2 C C4B -0.015(3) 0.3741(7) 0.424(2) 0.062(3) Uani d PDU 0.392(6) A 2 H H4B1 0.0317 0.4006 0.3194 0.074 Uiso calc PR 0.392(6) A 2 H H4B2 -0.1665 0.4001 0.4614 0.074 Uiso calc PR 0.392(6) A 2 C C5B 0.210(3) 0.3772(7) 0.569(2) 0.069(2) Uani d PDU 0.392(6) A 2 H H5B1 0.3661 0.3569 0.5255 0.083 Uiso calc PR 0.392(6) A 2 H H5B2 0.1712 0.3446 0.6667 0.083 Uiso calc PR 0.392(6) A 2 C C6B 0.268(3) 0.4564(7) 0.6396(17) 0.060(2) Uani d PDU 0.392(6) A 2 H H6B1 0.4248 0.4760 0.5949 0.072 Uiso calc PR 0.392(6) A 2 H H6B2 0.1213 0.4900 0.5985 0.072 Uiso calc PR 0.392(6) A 2 O O11 0.3544(5) 0.0759(2) 1.1095(3) 0.0403(7) Uani d . 1 . . O O12 -0.0654(5) 0.0868(2) 0.9926(3) 0.0376(6) Uani d . 1 . . C C13 0.1708(7) 0.0760(2) 0.9791(4) 0.0294(8) Uani d . 1 . . C C14 0.2475(7) 0.0643(2) 0.7912(5) 0.0320(9) Uani d . 1 . . H H14 0.1139 0.0309 0.7255 0.038 Uiso calc R 1 . . O O15 0.4948(6) 0.02965(18) 0.7877(4) 0.0363(7) Uani d . 1 . . H H15 0.610(9) 0.057(3) 0.847(6) 0.035(12) Uiso d . 1 . . C C16 0.2275(8) 0.1430(3) 0.6977(5) 0.0382(10) Uani d . 1 . . H H16 0.0417 0.1590 0.6782 0.046 Uiso calc R 1 . . O O17 0.3761(8) 0.1986(2) 0.8029(4) 0.0540(9) Uani d . 1 . . H H17 0.285(14) 0.232(5) 0.860(10) 0.10(2) Uiso d . 1 . . C C18 0.3290(9) 0.1367(3) 0.5176(5) 0.0430(11) Uani d . 1 . . O O19 0.5278(9) 0.1689(3) 0.4848(5) 0.0711(12) Uani d . 1 . . O O20 0.1809(6) 0.0936(3) 0.4058(4) 0.0610(11) Uani d . 1 . . H H20 0.250(16) 0.085(6) 0.304(11) 0.13(3) Uiso d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.045(6) 0.053(5) 0.083(7) 0.017(4) 0.033(6) 0.005(4) O2A 0.054(5) 0.045(4) 0.068(6) 0.009(3) 0.018(4) 0.020(3) N1A 0.053(7) 0.036(5) 0.047(4) -0.015(4) 0.022(4) -0.014(3) N7A 0.059(5) 0.045(7) 0.066(5) -0.028(5) 0.027(5) -0.026(5) C1A 0.036(4) 0.027(5) 0.067(4) -0.003(4) 0.012(4) -0.005(4) C2A 0.035(4) 0.028(4) 0.062(4) -0.004(3) 0.019(3) -0.003(3) C3A 0.050(3) 0.037(3) 0.060(4) -0.002(3) 0.019(3) -0.018(3) C4A 0.056(4) 0.051(4) 0.066(4) 0.000(3) 0.012(3) -0.016(3) C5A 0.056(4) 0.054(4) 0.070(4) -0.004(3) 0.017(3) -0.018(3) C6A 0.057(4) 0.057(4) 0.072(4) -0.016(4) 0.022(3) -0.023(4) O1B 0.035(7) 0.050(8) 0.078(9) 0.004(5) 0.027(7) 0.000(6) O2B 0.047(7) 0.034(6) 0.081(9) 0.004(5) 0.024(7) 0.005(6) N1B 0.036(7) 0.034(6) 0.055(7) -0.021(5) 0.020(5) -0.011(5) N7B 0.044(7) 0.042(10) 0.066(6) -0.012(6) 0.038(5) -0.010(5) C1B 0.039(5) 0.030(5) 0.073(5) -0.005(4) 0.023(4) -0.004(4) C2B 0.038(4) 0.033(5) 0.066(5) -0.002(4) 0.024(4) -0.009(4) C3B 0.050(4) 0.044(4) 0.069(4) -0.001(4) 0.004(4) -0.020(4) C4B 0.059(4) 0.048(5) 0.077(4) 0.005(4) 0.003(4) -0.020(4) C5B 0.065(5) 0.059(5) 0.080(5) -0.001(4) -0.002(4) -0.025(4) C6B 0.062(5) 0.047(5) 0.070(5) 0.000(5) 0.004(4) -0.018(5) O11 0.0308(13) 0.0699(19) 0.0204(12) 0.0069(15) 0.0037(10) -0.0024(14) O12 0.0247(13) 0.0583(18) 0.0311(13) 0.0024(13) 0.0085(10) -0.0027(13) C13 0.0296(19) 0.034(2) 0.0248(18) 0.0015(16) 0.0057(14) -0.0003(17) C14 0.0254(18) 0.047(2) 0.0236(18) 0.0006(16) 0.0042(14) -0.0098(16) O15 0.0333(15) 0.0463(16) 0.0310(14) 0.0035(13) 0.0101(11) -0.0085(13) C16 0.035(2) 0.058(3) 0.0229(19) 0.0136(19) 0.0084(15) 0.0042(18) O17 0.079(2) 0.0457(19) 0.0383(17) 0.0004(18) 0.0130(16) -0.0044(14) C18 0.040(2) 0.067(3) 0.0231(19) 0.011(2) 0.0074(17) 0.005(2) O19 0.078(3) 0.099(3) 0.043(2) -0.017(2) 0.0317(18) -0.0054(18) O20 0.0477(18) 0.112(3) 0.0252(16) -0.005(2) 0.0126(14) -0.0116(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1A C1A 1.230(8) O2A C1A 1.252(10) N1A C2A 1.477(10) N1A HA1A 0.8900 N1A HA1B 0.8900 N1A HA1C 0.8900 N7A C6A 1.479(11) N7A HA7A 0.8900 N7A HA7B 0.8900 N7A HA7C 0.8900 C1A C2A 1.529(9) C2A C3A 1.497(9) C2A H2A 0.9800 C3A C4A 1.511(10) C3A H3A1 0.9700 C3A H3A2 0.9700 C4A C5A 1.505(10) C4A H4A1 0.9700 C4A H4A2 0.9700 C5A C6A 1.478(11) C5A H5A1 0.9700 C5A H5A2 0.9700 C6A H6A1 0.9700 C6A H6A2 0.9700 O1B C1B 1.233(10) O2B C1B 1.255(11) N1B C2B 1.479(10) N1B HB1A 0.8900 N1B HB1B 0.8900 N1B HB1C 0.8900 N7B C6B 1.483(12) N7B HB7A 0.8900 N7B HB7B 0.8900 N7B HB7C 0.8900 C1B C2B 1.540(10) C2B C3B 1.515(12) C2B H2B 0.9800 C3B C4B 1.505(12) C3B H3B1 0.9700 C3B H3B2 0.9700 C4B C5B 1.481(12) C4B H4B1 0.9700 C4B H4B2 0.9700 C5B C6B 1.495(12) C5B H5B1 0.9700 C5B H5B2 0.9700 C6B H6B1 0.9700 C6B H6B2 0.9700 O11 C13 1.264(4) O12 C13 1.237(4) C13 C14 1.535(5) C14 O15 1.402(4) C14 C16 1.540(6) C14 H14 0.9800 O15 H15 0.84(5) C16 O17 1.408(6) C16 C18 1.522(5) C16 H16 0.9800 O17 H17 0.89(8) C18 O19 1.214(6) C18 O20 1.295(6) O20 H20 0.90(9) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1A C1A O2A 126.2(7) O1A C1A C2A 117.7(7) O2A C1A C2A 116.0(6) N1A C2A C3A 112.3(7) N1A C2A C1A 109.4(6) C3A C2A C1A 111.5(5) N1A C2A H2A 107.8 C3A C2A H2A 107.8 C1A C2A H2A 107.8 C2A C3A C4A 116.1(6) C2A C3A H3A1 108.3 C4A C3A H3A1 108.3 C2A C3A H3A2 108.3 C4A C3A H3A2 108.3 H3A1 C3A H3A2 107.4 C5A C4A C3A 109.2(7) C5A C4A H4A1 109.8 C3A C4A H4A1 109.8 C5A C4A H4A2 109.8 C3A C4A H4A2 109.8 H4A1 C4A H4A2 108.3 C6A C5A C4A 113.9(7) C6A C5A H5A1 108.8 C4A C5A H5A1 108.8 C6A C5A H5A2 108.8 C4A C5A H5A2 108.8 H5A1 C5A H5A2 107.7 C5A C6A N7A 111.4(10) C5A C6A H6A1 109.3 N7A C6A H6A1 109.3 C5A C6A H6A2 109.3 N7A C6A H6A2 109.3 H6A1 C6A H6A2 108.0 C2B N1B HB1A 109.5 C2B N1B HB1B 109.5 HB1A N1B HB1B 109.5 C2B N1B HB1C 109.5 HB1A N1B HB1C 109.5 HB1B N1B HB1C 109.5 C6B N7B HB7A 109.5 C6B N7B HB7B 109.5 HB7A N7B HB7B 109.5 C6B N7B HB7C 109.5 HB7A N7B HB7C 109.5 HB7B N7B HB7C 109.5 O1B C1B O2B 125.8(9) O1B C1B C2B 116.5(9) O2B C1B C2B 115.4(8) N1B C2B C3B 110.7(10) N1B C2B C1B 108.5(7) C3B C2B C1B 109.4(7) N1B C2B H2B 109.4 C3B C2B H2B 109.4 C1B C2B H2B 109.4 C4B C3B C2B 113.7(9) C4B C3B H3B1 108.8 C2B C3B H3B1 108.8 C4B C3B H3B2 108.8 C2B C3B H3B2 108.8 H3B1 C3B H3B2 107.7 C5B C4B C3B 111.2(9) C5B C4B H4B1 109.4 C3B C4B H4B1 109.4 C5B C4B H4B2 109.4 C3B C4B H4B2 109.4 H4B1 C4B H4B2 108.0 C4B C5B C6B 113.3(9) C4B C5B H5B1 108.9 C6B C5B H5B1 108.9 C4B C5B H5B2 108.9 C6B C5B H5B2 108.9 H5B1 C5B H5B2 107.7 N7B C6B C5B 109.8(11) N7B C6B H6B1 109.7 C5B C6B H6B1 109.7 N7B C6B H6B2 109.7 C5B C6B H6B2 109.7 H6B1 C6B H6B2 108.2 O12 C13 O11 124.4(3) O12 C13 C14 117.9(3) O11 C13 C14 117.7(3) O15 C14 C13 114.6(3) O15 C14 C16 112.3(3) C13 C14 C16 107.2(3) O15 C14 H14 107.4 C13 C14 H14 107.4 C16 C14 H14 107.4 C14 O15 H15 108(3) O17 C16 C18 109.3(4) O17 C16 C14 111.0(3) C18 C16 C14 109.6(3) O17 C16 H16 109.0 C18 C16 H16 109.0 C14 C16 H16 109.0 C16 O17 H17 116(5) O19 C18 O20 124.5(4) O19 C18 C16 122.9(4) O20 C18 C16 112.6(4) C18 O20 H20 113(6) 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 O1A C1A C2A N1A -16.2(15) O2A C1A C2A N1A 160.7(10) O1A C1A C2A C3A 108.6(13) O2A C1A C2A C3A -74.5(11) N1A C2A C3A C4A 75.2(10) C1A C2A C3A C4A -47.9(10) C2A C3A C4A C5A -177.4(8) C3A C4A C5A C6A -178.6(9) C4A C5A C6A N7A -176.0(11) O1B C1B C2B N1B -51(2) O2B C1B C2B N1B 144.9(17) O1B C1B C2B C3B 70(2) O2B C1B C2B C3B -94.2(16) N1B C2B C3B C4B 179.5(15) C1B C2B C3B C4B 60.0(16) C2B C3B C4B C5B -161.1(14) C3B C4B C5B C6B -172.4(15) C4B C5B C6B N7B 135(2) O12 C13 C14 O15 -161.2(4) O11 C13 C14 O15 20.6(5) O12 C13 C14 C16 73.4(4) O11 C13 C14 C16 -104.9(4) O15 C14 C16 O17 -73.5(4) C13 C14 C16 O17 53.3(4) O15 C14 C16 C18 47.3(4) C13 C14 C16 C18 174.1(3) O17 C16 C18 O19 8.2(6) C14 C16 C18 O19 -113.7(5) O17 C16 C18 O20 -172.0(4) C14 C16 C18 O20 66.2(5) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1A HA1B O12 1_554 0.89 2.45 2.870(11) 109.5 N1A HA1B O17 1_454 0.89 2.32 3.119(13) 148.6 N1A HA1C O19 1_455 0.89 1.97 2.862(13) 177.3 N7A HA7A O12 2_557 0.89 2.41 3.16(2) 141.2 N7A HA7B O2A 1_656 0.89 1.92 2.72(3) 149.1 N7A HA7C O1A 1_556 0.89 2.32 3.10(2) 145.4 N7A HA7C O2A 1_556 0.89 2.02 2.79(2) 144.8 O15 H15 O12 1_655 0.84(5) 1.93(5) 2.736(4) 160(4) O17 H17 O1A 1_556 0.89(8) 1.86(8) 2.742(12) 172(7) O20 H20 O11 1_554 0.90(9) 1.63(9) 2.533(4) 175(9) N1B HB1A O12 1_554 0.89 2.00 2.753(19) 141.9 N1B HB1B O17 1_454 0.89 2.04 2.884(19) 156.8 N1B HB1C O19 1_455 0.89 1.95 2.80(2) 159.6 N7B HB7A O2B 1_556 0.89 2.16 3.02(3) 162.0 N7B HB7B O11 2_657 0.89 1.92 2.71(2) 146.1 N7B HB7C O2B 1_656 0.89 2.36 3.17(4) 151.4 O17 H17 O1B 1_556 0.89(8) 1.82(8) 2.678(18) 164(7)