data_2006667 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1707 _journal_page_last 1709 _publ_section_title ; Pseudouridine ; loop_ _publ_author_name 'Hempel, Andrew' 'Lane, Byron G.' 'Camerman, Norman' _chemical_name_common Pseudouridine _chemical_formula_moiety 'C9 H12 N2 O6' _chemical_formula_sum 'C9 H12 N2 O6' _chemical_formula_weight 244.21 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 5.1318(2) _cell_length_b 6.9156(3) _cell_length_c 14.9166(6) _cell_angle_alpha 83.3087(14) _cell_angle_beta 88.388(2) _cell_angle_gamma 71.835(2) _cell_volume 499.55(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.624 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0918 _refine_ls_wR_factor_obs .1898 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1A .6746(11) -.3640(9) 1.1137(4) .0323(15) Uani d . 1 . N H1A .7273 -.4830 1.0949 .033 Uiso calc R 1 . H C2A .4366(13) -.2256(11) 1.0810(5) .033(2) Uani d . 1 . C O2A .2942(9) -.2677(7) 1.0259(3) .0380(13) Uani d . 1 . O N3A .3707(11) -.0388(9) 1.1119(4) .0297(13) Uani d . 1 . N H3A .2247 .0530 1.0901 .033 Uiso calc R 1 . H C4A .5190(13) .0169(12) 1.1760(5) .031(2) Uani d . 1 . C O4A .4286(10) .1920(8) 1.1983(4) .0416(12) Uani d . 1 . O C5A .7631(12) -.1368(11) 1.2088(5) .028(2) Uani d . 1 . C C6A .8348(12) -.3196(11) 1.1761(5) .030(2) Uani d . 1 . C H6A .9972 -.4188 1.1962 .033 Uiso calc R 1 . H C1'A .9401(13) -.0850(12) 1.2774(5) .034(2) Uani d . 1 . C H1'A .9726 .0446 1.2555 .033 Uiso calc R 1 . H O1'A 1.1975(9) -.2461(8) 1.2875(3) .0376(12) Uani d . 1 . O C2'A .8204(14) -.0729(12) 1.3725(5) .038(2) Uani d . 1 . C H2'A .6194 -.0280 1.3720 .033 Uiso calc R 1 . H O2'A .9295(11) .0550(9) 1.4187(4) .052(2) Uani d . 1 . O H2'1 .8596 .1750 1.3981 .118 Uiso calc R 1 . H C3'A .9425(14) -.2899(12) 1.4185(5) .035(2) Uani d . 1 . C H3'A .8430 -.3787 1.3997 .033 Uiso calc R 1 . H O3'A .9511(12) -.3032(10) 1.5121(4) .055(2) Uani d . 1 . O H3'1 .8666 -.3803 1.5338 .118 Uiso calc R 1 . H C4'A 1.2285(13) -.3443(11) 1.3775(5) .033(2) Uani d . 1 . C H4'A 1.3456 -.2902 1.4116 .033 Uiso calc R 1 . H C5'A 1.3596(15) -.5714(11) 1.3771(6) .041(2) Uani d . 1 . C H5'1 1.3973 -.6359 1.4387 .033 Uiso calc R 1 . H H5'2 1.2339 -.6283 1.3502 .033 Uiso calc R 1 . H O5'A 1.6077(12) -.6142(10) 1.3276(5) .067(2) Uani d . 1 . O H5'A 1.5863 -.6570 1.2803 .118 Uiso calc R 1 . H N1B .8119(11) .0303(9) .9468(4) .0325(14) Uani d . 1 . N H1B .9653 -.0573 .9654 .033 Uiso calc R 1 . H C2B .7272(12) .2088(10) .9821(5) .028(2) Uani d . 1 . C O2B .8578(9) .2498(8) 1.0419(3) .0392(13) Uani d . 1 . O N3B .4797(11) .3415(10) .9493(4) .0317(14) Uani d . 1 . N H3B .4217 .4571 .9711 .033 Uiso calc R 1 . H C4B .3133(14) .3069(10) .8842(5) .031(2) Uani d . 1 . C O4B .0977(9) .4386(8) .8624(4) .0461(14) Uani d . 1 . O C5B .4241(14) .1105(11) .8497(5) .032(2) Uani d . 1 . C C6B .6641(12) -.0205(11) .8814(5) .029(2) Uani d . 1 . C H6B .7327 -.1470 .8594 .033 Uiso calc R 1 . H C1'B .2666(12) .0600(11) .7763(5) .030(2) Uani d . 1 . C H1'B .0723 .1397 .7793 .033 Uiso calc R 1 . H O1'B .2945(10) -.1525(7) .7893(3) .0401(13) Uani d . 1 . O C2'B .3722(13) .0962(11) .6802(5) .030(2) Uani d . 1 . C H2'B .5730 .0533 .6822 .033 Uiso calc R 1 . H O2'B .2752(10) .3007(8) .6409(4) .0446(14) Uani d . 1 . O H2'2 .1093 .3415 .6444 .118 Uiso d R 1 . H C3'B .2828(13) -.0543(11) .6315(5) .035(2) Uani d . 1 . C H3'B .3944 -.0919 .5781 .033 Uiso calc R 1 . H O3'B .0007(9) .0420(8) .6089(4) .0424(13) Uani d . 1 . O H3'2 -.0323 .0088 .5605 .118 Uiso calc R 1 . H C4'B .3250(12) -.2324(11) .7029(5) .031(2) Uani d . 1 . C H4'B .1838 -.2981 .6963 .033 Uiso calc R 1 . H C5'B .6059(14) -.3920(12) .7029(6) .041(2) Uani d . 1 . C H5'3 .7454 -.3266 .7092 .033 Uiso calc R 1 . H H5'4 .6214 -.4942 .7546 .033 Uiso calc R 1 . H O5'B .6550(11) -.4908(8) .6227(4) .0512(14) Uani d . 1 . O H5'B .5414 -.5495 .6196 .118 Uiso d R 1 . H 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 N1A .029(3) .027(3) .041(4) -.002(3) -.012(3) -.018(3) C2A .028(4) .036(5) .033(5) -.007(3) -.001(3) -.007(4) O2A .037(3) .039(3) .038(3) -.007(2) -.017(2) -.010(2) N3A .024(3) .028(3) .034(4) -.005(2) -.003(2) -.002(3) C4A .026(4) .038(5) .033(4) -.014(3) .003(3) -.008(4) O4A .038(3) .037(3) .046(3) -.002(2) -.008(2) -.012(2) C5A .019(3) .037(4) .030(4) -.007(3) .001(3) -.008(3) C6A .021(3) .039(4) .030(4) -.009(3) -.002(3) -.005(4) C1'A .026(4) .038(5) .038(5) -.008(3) -.002(3) -.010(4) O1'A .026(2) .050(3) .035(3) -.006(2) -.002(2) -.010(2) C2'A .022(3) .052(5) .042(5) -.006(3) .004(3) -.022(4) O2'A .042(3) .056(4) .060(4) -.009(3) -.019(3) -.026(3) C3'A .034(4) .046(5) .034(4) -.020(3) .005(3) -.018(4) O3'A .052(3) .082(5) .038(3) -.032(3) .001(3) -.009(3) C4'A .022(3) .043(4) .036(4) -.011(3) -.008(3) -.006(3) C5'A .040(4) .035(5) .050(5) -.012(3) .005(4) -.004(4) O5'A .058(4) .060(4) .084(5) -.015(3) .003(4) -.025(4) N1B .026(3) .036(4) .032(4) -.002(3) -.007(3) -.010(3) C2B .024(3) .027(4) .031(4) -.004(3) -.003(3) -.005(3) O2B .029(3) .041(3) .046(4) -.004(2) -.016(2) -.015(3) N3B .026(3) .030(3) .038(4) -.003(2) -.007(3) -.010(3) C4B .027(4) .027(4) .037(4) -.008(3) -.004(3) -.004(3) O4B .033(3) .044(3) .055(4) .001(3) -.014(2) -.012(3) C5B .030(4) .035(4) .032(4) -.011(3) -.001(3) -.008(4) C6B .021(3) .028(4) .037(4) -.003(3) .000(3) -.010(3) C1'B .019(3) .038(5) .033(4) -.007(3) -.003(3) -.012(3) O1'B .052(3) .041(3) .035(3) -.025(3) .001(2) -.004(2) C2'B .029(3) .029(4) .032(4) -.009(3) -.012(3) -.003(3) O2'B .056(3) .033(3) .045(3) -.014(3) -.008(3) -.003(3) C3'B .026(3) .042(5) .039(4) -.006(3) -.002(3) -.019(4) O3'B .026(2) .055(3) .041(3) -.002(2) -.011(2) -.014(3) C4'B .024(3) .036(4) .037(4) -.011(3) .003(3) -.011(3) C5'B .031(4) .044(5) .048(5) -.010(3) -.005(3) -.009(4) O5'B .042(3) .040(3) .071(4) -.009(2) .015(3) -.020(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1A C2A . 1.357(8) yes N1A C6A . 1.380(9) yes N1A H1A . .86 ? C2A O2A . 1.231(8) yes C2A N3A . 1.361(9) yes N3A C4A . 1.397(9) yes N3A H3A . .86 ? C4A O4A . 1.236(9) yes C4A C5A . 1.422(9) yes C5A C6A . 1.347(10) yes C5A C1'A . 1.530(10) yes C6A H6A . .93 ? C1'A O1'A . 1.437(8) yes C1'A C2'A . 1.531(11) yes C1'A H1'A . .98 ? O1'A C4'A . 1.422(8) yes C2'A O2'A . 1.429(9) yes C2'A C3'A . 1.521(11) yes C2'A H2'A . .98 ? O2'A H2'1 . .82 ? C3'A O3'A . 1.389(9) yes C3'A C4'A . 1.526(9) yes C3'A H3'A . .98 ? O3'A H3'1 . .82 ? C4'A C5'A . 1.504(10) yes C4'A H4'A . .98 ? C5'A O5'A . 1.420(9) yes C5'A H5'1 . .97 ? C5'A H5'2 . .97 ? O5'A H5'A . .82 ? N1B C2B . 1.339(9) yes N1B C6B . 1.392(9) yes N1B H1B . .86 ? C2B O2B . 1.240(8) yes C2B N3B . 1.378(8) yes N3B C4B . 1.400(9) yes N3B H3B . .86 ? C4B O4B . 1.217(8) yes C4B C5B . 1.448(10) yes C5B C6B . 1.341(9) yes C5B C1'B . 1.512(9) yes C6B H6B . .93 ? C1'B O1'B . 1.422(9) yes C1'B C2'B . 1.539(10) yes C1'B H1'B . .98 ? O1'B C4'B . 1.447(8) yes C2'B O2'B . 1.406(9) yes C2'B C3'B . 1.521(10) yes C2'B H2'B . .98 ? O2'B H2'2 . .81 ? C3'B O3'B . 1.424(8) yes C3'B C4'B . 1.496(10) yes C3'B H3'B . .98 ? O3'B H3'2 . .82 ? C4'B C5'B . 1.518(9) yes C4'B H4'B . .98 ? C5'B O5'B . 1.424(9) yes C5'B H5'3 . .97 ? C5'B H5'4 . .97 ? O5'B H5'B . .81 ?