#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/20/2102088.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_2102088 loop_ _publ_author_name 'Pichon-Pesme, Virginie' 'Lachekar, Hassane' 'Souhassou, Mohamed' 'Lecomte, Claude' _publ_section_title ; Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 728 _journal_page_last 737 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C13 H17 N3 O5,H2 O' _chemical_formula_sum 'C13 H19 N3 O6' _chemical_formula_weight 313 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.984(2) _cell_length_b 9.535(3) _cell_length_c 18.352(5) _cell_volume 1397.1(7) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _exptl_crystal_density_diffrn 1.49 _[local]_cod_data_source_file bs0010.cif _[local]_cod_data_source_block YGG _cod_original_cell_volume 1397.1(6) _cod_database_code 2102088 _cod_depositor_comments ; Adding the _atom_site_type_symbol data item to prevent confusion of real atom types with wrong types 'Oh', 'Hn', 'Ho' and 'Hw'. Andrius Merkys 2013-10-15 ; loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 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 O O1 .29679(6) .38515(6) -.05665(3) .0150(10) O O2 .14819(7) .49680(6) .14781(2) .0140(10) O O31 .21920(6) .99642(5) .11764(3) .0140(10) O O32 -.00356(7) .85722(5) .13385(3) .0150(10) O OH1 .22461(7) -.22641(5) -.08568(3) .0190(10) O O6 .07754(7) .22615(5) .18999(3) .0160(10) N N1 .30502(7) .43883(6) -.19877(3) .0120(10) N N2 .02553(7) .44865(6) -.04149(3) .0110(10) N N3 .15617(8) .64654(6) .05190(3) .0130(10) C C1 .16215(9) .42107(7) -.08231(3) .0100(10) C C1A .13657(9) .43357(7) -.16456(3) .0110(10) C C1B .03320(9) .30932(7) -.19391(4) .0120(10) C C2 .11734(8) .52464(7) .08310(4) .0110(10) C C2A .02899(9) .41640(7) .03566(3) .0120(10) C C3A .24986(9) .75644(7) .08749(4) .0140(10) C C3 .14502(9) .88070(7) .11413(3) .0110(10) C C1G .08635(9) .16721(7) -.16566(4) .0110(10) C C1E1 .25135(9) -.04652(7) -.17721(4) .0130(10) C C1D1 .20376(9) .08535(7) -.20273(3) .0130(10) C C1Z .18290(9) -.09706(7) -.11268(4) .0130(10) C C1D2 .01886(9) .11386(7) -.10092(4) .0130(10) C C1E2 .06705(9) -.01667(8) -.07405(4) .0130(10) H H1A .07006 .52955 -.17707 .014(4) H H1B1 .04423 .31095 -.25288 .016(4) H H1B2 -.09621 .32677 -.17925 .016(4) H H2A1 .09148 .31784 .04781 .016(4) H H2A2 -.09968 .40770 .05397 .016(4) H H3A1 .30966 .71877 .13672 .018(4) H H3A2 .34161 .79795 .04932 .018(4) H HN11 .38315 .51581 -.17837 .016(4) H HN12 .37513 .34997 -.18861 .016(4) H HN13 .29803 .44493 -.25472 .016(4) H HN2 -.08852 .46827 -.06568 .016(4) H HN3 .13114 .66368 -.00231 .016(4) H H1D1 .25965 .12356 -.25196 .017(4) H H1E1 .34288 -.10783 -.20536 .017(4) H H1D2 -.06714 .17524 -.06934 .017(4) H H1E2 .02153 -.05945 -.02374 .017(4) H HO5 .32902 -.26132 -.10473 .015(4) H HW1 .12995 .15704 .15916 .021(5) H HW2 .10614 .31906 .17356 .021(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C1A 1.4851(9) yes C1A C1B 1.5409(9) yes C1B C1G 1.5115(10) yes C1G C1D1 1.3967(10) yes C1G C1D2 1.4002(9) yes C1D1 C1E1 1.3945(10) yes C1D2 C1E2 1.3929(10) yes C1E1 C1Z 1.3904(10) yes C1E2 C1Z 1.3949(10) yes C1Z OH1 1.3701(9) yes C1A C1 1.5280(9) yes C1 O1 1.2225(9) yes C1 N2 1.3491(9) yes N2 C2A 1.4492(8) yes C2A C2 1.5233(9) yes C2 O2 1.2416(8) yes C2 N3 1.3322(9) yes N3 C3A 1.4436(9) yes C3A C3 1.5307(10) yes C3 O31 1.2539(9) yes C3 O32 1.2603(9) yes O6 HW1 .9640(5) yes O6 HW2 .9632(5) yes OH1 HO5 .9633(6) yes N1 HN11 1.0334(6) yes N1 HN12 1.0324(6) yes N1 HN13 1.0300(6) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 C1A C1 107.41(5) yes N1 C1A C1B 111.30(6) yes C1A C1 O1 121.33(6) yes C1A C1 N2 115.17(6) yes O1 C1 N2 123.48(6) yes C1 N2 C2A 119.06(6) yes C1 C1A C1B 110.91(6) yes N2 C2A C2 115.05(6) yes C2A C2 O2 119.58(6) yes C2A C2 N3 116.95(6) yes O2 C2 N3 123.46(7) yes C2 N3 C3A 124.02(6) yes N3 C3A C3 115.02(6) yes C3A C3 O31 116.05(6) yes C3A C3 O32 117.97(6) yes O31 C3 O32 125.88(7) yes C1A C1B C1G 114.77(6) yes C1B C1G C1D1 121.49(6) yes C1B C1G C1D2 120.57(6) yes C1G C1D1 C1E1 121.54(6) yes C1G C1D2 C1E2 121.25(7) yes C1D1 C1E1 C1Z 119.44(7) yes C1D2 C1E2 C1Z 119.62(7) yes C1E1 C1Z C1E2 120.20(7) yes C1E1 C1Z OH1 121.63(6) yes C1E2 C1Z OH1 118.16(6) yes HW1 O6 HW2 110.00(5) yes 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_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O6 HW2 O2 1_555 1.79 2.7525(7) 175.7 yes N1 HN13 O2 2_564 1.92 2.9057(7) 158.8 yes N2 HN2 O31 4_465 1.84 2.8652(8) 174.2 yes O6 HW1 O31 1_545 1.85 2.8000(7) 166.7 yes OH1 HO5 O32 4_555 1.70 2.6547(9) 167.8 yes N1 HN11 O32 4_565 1.72 2.7453(9) 172.1 yes N3 HN3 OH1 1_565 2.00 2.8534(8) 138.7 yes N1 HN12 O6 4_555 1.77 2.6898(9) 145.9 yes _journal_paper_doi 10.1107/S0108768100004390