##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2009-09-06
_journal_date_accepted     2009-09-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     10
_journal_page_first     o2450
_journal_page_last     o2450
_journal_paper_category     QO
_journal_coeditor_code     HB5091
_publ_contact_author_name     'Muhammad Nawaz Tahir'
_publ_contact_author_address
;
Department of Physics
University of Sargodha
Sargodha
Pakistan
;
_publ_contact_author_email     dmntahir_uos@yahoo.com
_publ_contact_author_fax     '0092 48 32 22 121'
_publ_contact_author_phone     '0092 48 92 30 914'
_publ_section_title
;
4-{2-[(5-Bromo-2-hydroxybenzylidene)amino]ethyl}benzenesulfonamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Zahid H. Chohan'
;
Department of Chemistry
Bahauddin Zakariya University
Multan 60800
Pakistan
;
    'Hazoor A. Shad'
;
Department of Chemistry
Bahauddin Zakariya University
Multan 60800
Pakistan
;
    'Tahir, M. Nawaz'
;
Department of Physics
University of Sargodha
Sargodha
Pakistan
;
    'Thebo, Khalid H.'
;
School of Chemistry
University of Manchester
Oxford Road
Manchester M13 9PL
England
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
4-{2-[(5-Bromo-2-hydroxybenzylidene)amino]ethyl}benzenesulfonamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H15 Br N2 O3 S'
_chemical_formula_sum     'C15 H15 Br N2 O3 S'
_chemical_formula_iupac     'C15 H15 Br N2 O3 S'
_chemical_formula_weight     383.26
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,-y,1/2+z
    3 1/2-x,1/2+y,1/2+z
    4 1/2+x,1/2-y,z
_cell_length_a     50.544(6)
_cell_length_b     6.3146(10)
_cell_length_c     4.8625(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1551.9(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2932
_cell_measurement_theta_min     2.42
_cell_measurement_theta_max     28.30
_cell_measurement_temperature     296(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.640
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     776
_exptl_absorpt_coefficient_mu     2.797
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.633
_exptl_absorpt_correction_T_max     0.714
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.80
_diffrn_reflns_number     8263
_diffrn_reflns_av_R_equivalents     0.0348
_diffrn_reflns_av_sigmaI/netI     0.0529
_diffrn_reflns_theta_min     2.42
_diffrn_reflns_theta_max     25.51
_diffrn_reflns_theta_full     25.51
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -52
_diffrn_reflns_limit_h_max     60
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -5
_diffrn_reflns_limit_l_max     5
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2844
_reflns_number_gt     2523
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0561
_refine_ls_R_factor_gt     0.0480
_refine_ls_wR_factor_gt     0.0973
_refine_ls_wR_factor_ref     0.0998
_refine_ls_goodness_of_fit_ref     1.119
_refine_ls_restrained_S_all     1.119
_refine_ls_number_reflns     2844
_refine_ls_number_parameters     213
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                    'calc w = 1/[σ²(Fo²)+2.7358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.410
_refine_diff_density_min     -0.789
_refine_ls_abs_structure_details     'Flack (1983), 1212 Friedel pairs'
_refine_ls_abs_structure_Flack     0.050(15)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    Br Br1 0.241790(10)
                      0.37198(12) 1.16449(17) 0.0633(2) Uani . . 1.000
    S S1 0.03204(2) -0.2434(2) -0.5033(3) 0.0276(3) Uani . . 1.000
    O O1 0.15029(7) 0.8114(6) 0.6129(10) 0.0543(16) Uani . . 1.000
    O O2 0.04542(7) -0.4313(6) -0.5921(8) 0.0460(12) Uani . . 1.000
    O O3 0.02060(7) -0.1032(6) -0.7008(7) 0.0398(11) Uani . . 1.000
    N N1 0.14244(8) 0.4653(8) 0.3341(10) 0.0420(16) Uani . . 1.000
    N N2 0.00760(8) -0.3200(7) -0.3108(12) 0.0367(14) Uani . . 1.000
    C C1 0.17777(8) 0.5013(8) 0.6554(13) 0.0330(14) Uani . . 1.000
    C C2 0.17084(9) 0.7071(9) 0.7344(10) 0.0360(17) Uani . . 1.000
    C C3 0.18524(10) 0.8111(9) 0.9375(12) 0.0437(19) Uani . . 1.000
    C C4 0.20599(10) 0.7116(9) 1.0649(10) 0.0403(19) Uani . . 1.000
    C C5 0.21316(9) 0.5108(9) 0.9871(12) 0.0373(16) Uani . . 1.000
    C C6 0.19906(10) 0.4058(9) 0.7859(11) 0.0397(17) Uani . . 1.000
    C C7 0.16276(10) 0.3869(9) 0.4471(11) 0.0390(17) Uani . . 1.000
    C C8 0.12783(10) 0.3344(9) 0.1349(13) 0.0463(19) Uani . . 1.000
    C C9 0.10328(11) 0.2403(10) 0.2692(11) 0.0450(19) Uani . . 1.000
    C C10 0.08639(10) 0.1205(9) 0.0700(9) 0.0330(16) Uani . . 1.000
    C C11 0.09253(10) -0.0829(9) -0.0103(12) 0.0420(19) Uani . . 1.000
    C C12 0.07651(10) -0.1935(8) -0.1920(12) 0.0380(17) Uani . . 1.000
    C C13 0.05431(8) -0.0959(7) -0.2953(9) 0.0263(16) Uani . . 1.000
    C C14 0.04792(10) 0.1065(8) -0.2252(10) 0.0323(17) Uani . . 1.000
    C C15 0.06412(10) 0.2172(9) -0.0426(12) 0.0403(17) Uani . . 1.000
    H H1O 0.14259 0.73100 0.50732 0.0815 Uiso . . 1.000
    H H2A -0.0025(11) -0.224(8) -0.292(14) 0.0439 Uiso . . 1.000
    H H2B 0.0123(10) -0.405(9) -0.181(13) 0.0439 Uiso . . 1.000
    H H3 0.18077 0.94875 0.98695 0.0522 Uiso . . 1.000
    H H4 0.21522 0.78030 1.20423 0.0481 Uiso . . 1.000
    H H6 0.20392 0.26884 0.73703 0.042(16) Uiso . . 1.000
    H H7 0.16828 0.25207 0.39564 0.06(2) Uiso . . 1.000
    H H8A 0.13916 0.22125 0.06878 0.0554 Uiso . . 1.000
    H H8B 0.12268 0.42041 -0.02147 0.0554 Uiso . . 1.000
    H H9A 0.10868 0.14594 0.41624 0.0540 Uiso . . 1.000
    H H9B 0.09291 0.35359 0.35006 0.0540 Uiso . . 1.000
    H H11 0.10770 -0.14723 0.05852 0.06(2) Uiso . . 1.000
    H H12 0.08071 -0.33135 -0.24312 0.030(14) Uiso . . 1.000
    H H14 0.03291 0.17034 -0.29820 0.040(14) Uiso . . 1.000
    H H15 0.06003 0.35623 0.00408 0.030(13) Uiso . . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1 C5 . . 1.899(5) no
    S1 O2 . . 1.432(4) no
    S1 O3 . . 1.428(4) no
    S1 N2 . . 1.624(5) no
    S1 C13 . . 1.777(4) no
    O1 C2 . . 1.364(6) no
    O1 H1O . . 0.8200 no
    N1 C7 . . 1.266(7) no
    N1 C8 . . 1.472(8) no
    N2 H2A . . 0.80(5) no
    N2 H2B . . 0.86(6) no
    C1 C7 . . 1.457(8) no
    C1 C2 . . 1.400(8) no
    C1 C6 . . 1.387(7) no
    C2 C3 . . 1.392(7) no
    C3 C4 . . 1.371(7) no
    C4 C5 . . 1.372(8) no
    C5 C6 . . 1.380(8) no
    C8 C9 . . 1.523(8) no
    C9 C10 . . 1.496(8) no
    C10 C15 . . 1.393(7) no
    C10 C11 . . 1.378(8) no
    C11 C12 . . 1.387(8) no
    C12 C13 . . 1.375(7) no
    C13 C14 . . 1.362(7) no
    C14 C15 . . 1.396(7) no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C6 H6 . . 0.9300 no
    C7 H7 . . 0.9300 no
    C8 H8A . . 0.9700 no
    C8 H8B . . 0.9700 no
    C9 H9A . . 0.9700 no
    C9 H9B . . 0.9700 no
    C11 H11 . . 0.9300 no
    C12 H12 . . 0.9300 no
    C14 H14 . . 0.9300 no
    C15 H15 . . 0.9300 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Br1 C6 3.720(5) . 1_556 no
    Br1 C4 3.433(5) . 3_545 no
    Br1 C5 3.584(5) . 3_545 no
    Br1 H4 3.1700 . 3_544 no
    O1 N1 2.602(6) . . no
    O2 C15 3.259(7) . 1_544 no
    O3 N2 3.076(6) . 2_554 no
    O3 C14 3.188(6) . 1_554 no
    O3 C15 3.420(7) . 1_554 no
    O3 C13 3.356(6) . 1_554 no
    O2 H12 2.5400 . . no
    O2 H15 2.4900 . 1_544 no
    O2 H9B 2.7700 . 1_544 no
    O3 H14 2.6800 . . no
    O3 H2A 2.30(5) . 2_554 no
    O3 H14 2.7800 . 2_554 no
    N1 O1 2.602(6) . . no
    N2 O3 3.076(6) . 2_555 no
    N1 H1O 1.8800 . . no
    N2 H2B 2.70(6) . 2_544 no
    C1 C4 3.470(8) . 1_554 no
    C1 C8 3.594(8) . 1_556 no
    C4 C1 3.470(8) . 1_556 no
    C4 C7 3.526(8) . 1_556 no
    C4 Br1 3.433(5) . 3_554 no
    C5 C7 3.479(7) . 1_556 no
    C5 Br1 3.584(5) . 3_554 no
    C6 Br1 3.720(5) . 1_554 no
    C7 C4 3.526(8) . 1_554 no
    C7 C5 3.479(7) . 1_554 no
    C8 C1 3.594(8) . 1_554 no
    C13 O3 3.356(6) . 1_556 no
    C14 O3 3.188(6) . 1_556 no
    C15 O2 3.259(7) . 1_566 no
    C15 O3 3.420(7) . 1_556 no
    C7 H1O 2.4200 . . no
    C11 H8A 3.0600 . . no
    H1O N1 1.8800 . . no
    H1O C7 2.4200 . . no
    H2A O3 2.30(5) . 2_555 no
    H2B N2 2.70(6) . 2_545 no
    H4 Br1 3.1700 . 3_555 no
    H6 H7 2.4500 . . no
    H7 H6 2.4500 . . no
    H7 H8A 2.1700 . . no
    H8A C11 3.0600 . . no
    H8A H7 2.1700 . . no
    H9A H11 2.5400 . . no
    H9B O2 2.7700 . 1_566 no
    H9B H15 2.3600 . . no
    H11 H9A 2.5400 . . no
    H12 O2 2.5400 . . no
    H12 H15 2.5400 . 1_545 no
    H14 O3 2.6800 . . no
    H14 O3 2.7800 . 2_555 no
    H15 O2 2.4900 . 1_566 no
    H15 H9B 2.3600 . . no
    H15 H12 2.5400 . 1_565 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 S1 O3 . . . 120.1(2) no
    O2 S1 N2 . . . 106.6(2) no
    O2 S1 C13 . . . 107.9(2) no
    O3 S1 N2 . . . 105.3(2) no
    O3 S1 C13 . . . 108.3(2) no
    N2 S1 C13 . . . 108.1(2) no
    C2 O1 H1O . . . 109.00 no
    C7 N1 C8 . . . 118.2(5) no
    S1 N2 H2A . . . 109(4) no
    S1 N2 H2B . . . 114(3) no
    H2A N2 H2B . . . 124(6) no
    C2 C1 C7 . . . 121.4(4) no
    C6 C1 C7 . . . 120.4(5) no
    C2 C1 C6 . . . 118.2(5) no
    O1 C2 C1 . . . 121.3(5) no
    O1 C2 C3 . . . 118.5(5) no
    C1 C2 C3 . . . 120.1(5) no
    C2 C3 C4 . . . 120.3(5) no
    C3 C4 C5 . . . 120.1(5) no
    Br1 C5 C4 . . . 120.2(4) no
    Br1 C5 C6 . . . 119.6(4) no
    C4 C5 C6 . . . 120.2(5) no
    C1 C6 C5 . . . 121.1(5) no
    N1 C7 C1 . . . 122.0(5) no
    N1 C8 C9 . . . 110.2(5) no
    C8 C9 C10 . . . 112.6(4) no
    C9 C10 C15 . . . 119.6(5) no
    C11 C10 C15 . . . 118.6(5) no
    C9 C10 C11 . . . 121.8(5) no
    C10 C11 C12 . . . 121.2(5) no
    C11 C12 C13 . . . 118.9(5) no
    S1 C13 C12 . . . 119.3(4) no
    C12 C13 C14 . . . 121.5(4) no
    S1 C13 C14 . . . 119.0(3) no
    C13 C14 C15 . . . 119.4(5) no
    C10 C15 C14 . . . 120.3(5) no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C1 C6 H6 . . . 119.00 no
    C5 C6 H6 . . . 119.00 no
    N1 C7 H7 . . . 119.00 no
    C1 C7 H7 . . . 119.00 no
    N1 C8 H8A . . . 110.00 no
    N1 C8 H8B . . . 110.00 no
    C9 C8 H8A . . . 110.00 no
    C9 C8 H8B . . . 110.00 no
    H8A C8 H8B . . . 108.00 no
    C8 C9 H9A . . . 109.00 no
    C8 C9 H9B . . . 109.00 no
    C10 C9 H9A . . . 109.00 no
    C10 C9 H9B . . . 109.00 no
    H9A C9 H9B . . . 108.00 no
    C10 C11 H11 . . . 119.00 no
    C12 C11 H11 . . . 119.00 no
    C11 C12 H12 . . . 121.00 no
    C13 C12 H12 . . . 121.00 no
    C13 C14 H14 . . . 120.00 no
    C15 C14 H14 . . . 120.00 no
    C10 C15 H15 . . . 120.00 no
    C14 C15 H15 . . . 120.00 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 S1 C13 C12 . . . . -16.3(5) no
    O2 S1 C13 C14 . . . . 168.7(4) no
    O3 S1 C13 C12 . . . . -147.7(4) no
    O3 S1 C13 C14 . . . . 37.2(4) no
    N2 S1 C13 C12 . . . . 98.7(4) no
    N2 S1 C13 C14 . . . . -76.4(4) no
    C8 N1 C7 C1 . . . . -177.3(5) no
    C7 N1 C8 C9 . . . . 101.1(6) no
    C6 C1 C2 O1 . . . . 179.3(5) no
    C6 C1 C2 C3 . . . . 0.4(8) no
    C7 C1 C2 O1 . . . . -2.2(8) no
    C7 C1 C2 C3 . . . . 178.8(5) no
    C2 C1 C6 C5 . . . . -0.4(8) no
    C7 C1 C6 C5 . . . . -178.8(5) no
    C2 C1 C7 N1 . . . . -2.0(8) no
    C6 C1 C7 N1 . . . . 176.4(5) no
    O1 C2 C3 C4 . . . . 179.9(5) no
    C1 C2 C3 C4 . . . . -1.2(8) no
    C2 C3 C4 C5 . . . . 1.9(8) no
    C3 C4 C5 Br1 . . . . -179.7(4) no
    C3 C4 C5 C6 . . . . -1.9(8) no
    Br1 C5 C6 C1 . . . . 178.9(4) no
    C4 C5 C6 C1 . . . . 1.1(8) no
    N1 C8 C9 C10 . . . . 175.1(5) no
    C8 C9 C10 C11 . . . . 79.5(7) no
    C8 C9 C10 C15 . . . . -99.3(6) no
    C9 C10 C11 C12 . . . . 179.0(5) no
    C15 C10 C11 C12 . . . . -2.2(8) no
    C9 C10 C15 C14 . . . . -179.0(5) no
    C11 C10 C15 C14 . . . . 2.3(8) no
    C10 C11 C12 C13 . . . . 0.8(8) no
    C11 C12 C13 S1 . . . . -174.3(4) no
    C11 C12 C13 C14 . . . . 0.6(8) no
    S1 C13 C14 C15 . . . . 174.4(4) no
    C12 C13 C14 C15 . . . . -0.5(7) no
    C13 C14 C15 C10 . . . . -1.0(8) no
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
    _geom_hbond_publ_flag
    O1 H1O N1 . 0.82 1.88 2.602(6) 147 yes
    N2 H2A O3 2_555 0.80(5) 2.30(5) 3.076(6) 163(5) yes
    C15 H15 O2 1_566 0.93 2.49 3.259(7) 140 yes
