#------------------------------------------------------------------------------
#$Date: 2008-02-24 08:42:19 +0100 (Sun, 24 Feb 2008) $
#$Revision: 156 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100503.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_2100503
loop_
_publ_author_name
'Sharif, Shasad'
'Powell, Douglas R.'
'Schagen, David'
'Steiner, Thomas'
'Toney, Michael D.'
'Fogle, Emily'
'Limbach, Hans-Heinrich'
_publ_section_title
;
 X-Ray Crystallographic Structures of Enamine and Amine Schiff
 Bases of Pyridoxal and Theri 1:1 Hydrogen-Bonded Complexes
 with Benzoic Acid Derivatives:  Evidence for Coupled Inter-
 and Intramolecular Proton Transfer
;
_journal_coeditor_code           SN5027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              480
_journal_page_last               487
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C15 H17 N2 O2, C7 H4 N O4'
_chemical_formula_sum            'C22 H21 N3 O6'
_chemical_formula_weight         423.42
_chemical_name_systematic
;
 ?
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.88(4)
_cell_angle_beta                 99.61(5)
_cell_angle_gamma                96.03(5)
_cell_formula_units_Z            2
_cell_length_a                   7.683(5)
_cell_length_b                   12.188(6)
_cell_length_c                   12.562(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.0
_cell_volume                     1031.8(10)
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe four-circle diffractometer'
_diffrn_measurement_method       \w
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2383
_reflns_number_total             3591
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    sn5027.cif
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0016 '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'
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
N N1 0.3837(3) 0.39957(19) 0.61412(18) 0.0491(5) Uani d . 1
H H1 0.436(3) 0.490(3) 0.661(2) 0.059 Uiso d . 1
N N2 0.1882(3) -0.05211(18) 0.43292(19) 0.0543(5) Uani d . 1
C C2 0.4127(3) 0.3212(2) 0.6597(2) 0.0505(6) Uani d . 1
C C3 0.3362(3) 0.1967(2) 0.5884(2) 0.0508(6) Uani d . 1
C C4 0.2308(3) 0.1581(2) 0.4724(2) 0.0455(6) Uani d . 1
C C5 0.2015(3) 0.2461(2) 0.4302(2) 0.0448(6) Uani d . 1
C C6 0.2821(3) 0.3653(2) 0.5036(2) 0.0498(6) Uani d . 1
H H6 0.2665 0.4247 0.4766 0.060 Uiso calc R 1
C C2' 0.5234(4) 0.3678(2) 0.7851(2) 0.0652(8) Uani d . 1
H H2'A 0.5569 0.4560 0.8211 0.098 Uiso d R 1
H H2'B 0.6299 0.3329 0.7829 0.098 Uiso d R 1
H H2'C 0.4546 0.3444 0.8320 0.098 Uiso d R 1
O O3' 0.3704(3) 0.11905(18) 0.63546(17) 0.0718(6) Uani d . 1
H H3' 0.314(4) 0.040(3) 0.574(3) 0.086 Uiso d . 1
C C4' 0.1539(3) 0.0284(2) 0.3975(2) 0.0487(6) Uani d . 1
H H4' 0.0782 0.0037 0.3221 0.058 Uiso calc R 1
O O5' -0.0915(2) 0.15341(17) 0.29060(16) 0.0599(5) Uani d . 1
H H5' -0.161(4) 0.217(3) 0.313(3) 0.072 Uiso d . 1
C C5' 0.0863(3) 0.2116(2) 0.3073(2) 0.0539(6) Uani d . 1
H H5'A 0.0832 0.2855 0.2961 0.065 Uiso calc R 1
H H5'B 0.1404 0.1568 0.2463 0.065 Uiso calc R 1
C C1" -0.0151(4) -0.4320(2) 0.2301(3) 0.0601(7) Uani d . 1
C C2" 0.0859(4) -0.3819(3) 0.3470(3) 0.0668(8) Uani d . 1
H H2" 0.1094 -0.4331 0.3833 0.080 Uiso calc R 1
C C3" 0.1523(4) -0.2573(2) 0.4106(2) 0.0585(7) Uani d . 1
H H3" 0.2216 -0.2253 0.4891 0.070 Uiso calc R 1
C C4" 0.1175(3) -0.1796(2) 0.3598(2) 0.0500(6) Uani d . 1
C C5" 0.0193(4) -0.2286(2) 0.2422(3) 0.0660(8) Uani d . 1
H H5" -0.0025 -0.1776 0.2055 0.079 Uiso calc R 1
C C6" -0.0461(4) -0.3535(2) 0.1798(3) 0.0667(8) Uani d . 1
H H6" -0.1135 -0.3859 0.1008 0.080 Uiso calc R 1
C C1"' -0.0881(5) -0.5683(3) 0.1590(3) 0.0893(10) Uani d . 1
H H1"A -0.1705 -0.5843 0.0854 0.134 Uiso d R 1
H H1"B -0.1497 -0.5969 0.2058 0.134 Uiso d R 1
H H1"C 0.0095 -0.6108 0.1405 0.134 Uiso d R 1
O O1A 0.3064(2) 0.67846(15) 0.65137(16) 0.0641(5) Uani d . 1
O O2A 0.5470(2) 0.62426(15) 0.72514(16) 0.0579(5) Uani d . 1
O O3A 0.8271(4) 0.7693(2) 0.9965(3) 0.1141(10) Uani d . 1
O O4A 0.5413(4) 0.7212(2) 0.9720(2) 0.0875(7) Uani d . 1
N N1A 0.6726(4) 0.7791(2) 0.9651(2) 0.0654(6) Uani d . 1
C C1A 0.5391(3) 0.8338(2) 0.8060(2) 0.0418(5) Uani d . 1
C C2A 0.6496(3) 0.8689(2) 0.9179(2) 0.0467(6) Uani d . 1
C C3A 0.7410(3) 0.9875(2) 0.9901(2) 0.0600(7) Uani d . 1
H H3A 0.8153 1.0084 1.0650 0.072 Uiso calc R 1
C C4A 0.7209(4) 1.0747(2) 0.9496(3) 0.0670(8) Uani d . 1
H H4A 0.7822 1.1556 0.9976 0.080 Uiso calc R 1
C C5A 0.6120(4) 1.0443(2) 0.8398(3) 0.0602(7) Uani d . 1
H H5A 0.5995 1.1041 0.8130 0.072 Uiso calc R 1
C C6A 0.5209(3) 0.9252(2) 0.7690(2) 0.0493(6) Uani d . 1
H H6A 0.4454 0.9053 0.6948 0.059 Uiso calc R 1
C C7A 0.4535(3) 0.7015(2) 0.7206(2) 0.0447(6) Uani 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
N1 0.0503(12) 0.0378(11) 0.0483(12) 0.0038(9) 0.0024(9) 0.0135(9)
N2 0.0649(13) 0.0409(11) 0.0467(12) 0.0016(10) 0.0014(10) 0.0163(10)
C2 0.0528(14) 0.0448(14) 0.0441(14) 0.0059(11) 0.0030(11) 0.0146(11)
C3 0.0572(15) 0.0432(14) 0.0464(14) 0.0048(11) 0.0013(12) 0.0201(11)
C4 0.0470(13) 0.0408(13) 0.0414(13) 0.0048(10) 0.0050(10) 0.0145(10)
C5 0.0423(13) 0.0450(13) 0.0429(13) 0.0037(10) 0.0055(10) 0.0185(11)
C6 0.0512(14) 0.0454(14) 0.0502(15) 0.0044(11) 0.0031(12) 0.0232(12)
C2' 0.0732(18) 0.0538(16) 0.0482(15) 0.0019(13) -0.0078(13) 0.0143(13)
O3' 0.1005(15) 0.0470(11) 0.0522(11) 0.0032(10) -0.0166(10) 0.0225(9)
C4' 0.0516(14) 0.0443(14) 0.0412(13) 0.0036(11) 0.0036(11) 0.0146(11)
O5' 0.0507(11) 0.0534(11) 0.0563(11) 0.0033(8) -0.0026(8) 0.0137(9)
C5' 0.0503(15) 0.0565(15) 0.0506(15) 0.0049(12) 0.0019(12) 0.0247(12)
C1" 0.0660(17) 0.0449(15) 0.0658(18) 0.0002(12) 0.0148(14) 0.0240(13)
C2" 0.092(2) 0.0536(16) 0.0615(18) 0.0112(15) 0.0146(16) 0.0341(14)
C3" 0.0751(18) 0.0520(15) 0.0442(14) 0.0068(13) 0.0022(13) 0.0232(12)
C4" 0.0574(15) 0.0417(13) 0.0446(14) 0.0031(11) 0.0061(11) 0.0173(11)
C5" 0.085(2) 0.0454(15) 0.0560(16) -0.0035(14) -0.0111(14) 0.0259(13)
C6" 0.0773(19) 0.0489(16) 0.0563(16) -0.0071(13) -0.0092(14) 0.0206(13)
C1"' 0.116(3) 0.0474(17) 0.092(2) -0.0062(17) 0.011(2) 0.0287(17)
O1A 0.0567(11) 0.0497(10) 0.0574(11) -0.0006(8) -0.0171(9) 0.0110(8)
O2A 0.0573(10) 0.0389(9) 0.0595(11) 0.0051(8) -0.0059(8) 0.0132(8)
O3A 0.1031(19) 0.113(2) 0.118(2) 0.0220(16) -0.0329(16) 0.0648(17)
O4A 0.1167(19) 0.0785(15) 0.0878(17) 0.0207(14) 0.0367(15) 0.0512(13)
N1A 0.0807(18) 0.0622(15) 0.0434(12) 0.0130(13) -0.0045(12) 0.0215(11)
C1A 0.0400(12) 0.0396(12) 0.0385(12) 0.0044(10) 0.0040(10) 0.0132(10)
C2A 0.0498(14) 0.0448(13) 0.0387(13) 0.0079(11) 0.0040(11) 0.0150(11)
C3A 0.0531(15) 0.0548(16) 0.0437(14) 0.0014(12) -0.0040(12) 0.0031(12)
C4A 0.0655(18) 0.0369(14) 0.0710(19) -0.0052(12) 0.0054(15) 0.0057(13)
C5A 0.0643(17) 0.0418(14) 0.0691(18) 0.0044(12) 0.0109(14) 0.0230(13)
C6A 0.0495(14) 0.0474(14) 0.0455(14) 0.0064(11) 0.0036(11) 0.0191(11)
C7A 0.0456(13) 0.0417(13) 0.0373(12) -0.0004(11) 0.0012(11) 0.0140(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.324(3) y
N1 C6 1.339(3) y
N1 H1 1.01(3) ?
N2 C4' 1.270(3) y
N2 C4" 1.417(3) ?
C2 C3 1.394(3) ?
C2 C2' 1.492(4) ?
C3 O3' 1.336(3) y
C3 C4 1.396(3) y
C4 C5 1.405(3) ?
C4 C4' 1.449(3) y
C5 C6 1.356(3) ?
C5 C5' 1.504(3) y
C6 H6 0.9300 ?
C2' H2'A 0.9600 ?
C2' H2'B 0.9600 ?
C2' H2'C 0.9600 ?
O3' H3' 0.95(3) ?
C4' H4' 0.9300 ?
O5' C5' 1.410(3) y
O5' H5' 0.96(3) ?
C5' H5'A 0.9700 ?
C5' H5'B 0.9700 ?
C1" C6" 1.369(4) ?
C1" C2" 1.378(4) ?
C1" C1"' 1.504(4) ?
C2" C3" 1.373(4) ?
C2" H2" 0.9300 ?
C3" C4" 1.372(3) ?
C3" H3" 0.9300 ?
C4" C5" 1.378(4) ?
C5" C6" 1.375(4) ?
C5" H5" 0.9300 ?
C6" H6" 0.9300 ?
C1"' H1"A 0.9600 ?
C1"' H1"B 0.9600 ?
C1"' H1"C 0.9600 ?
O1A C7A 1.230(3) y
O2A C7A 1.256(3) y
O3A N1A 1.221(3) ?
O4A N1A 1.206(3) ?
N1A C2A 1.460(3) ?
C1A C2A 1.378(3) ?
C1A C6A 1.387(3) ?
C1A C7A 1.507(3) y
C2A C3A 1.370(4) ?
C3A C4A 1.369(4) ?
C3A H3A 0.9300 ?
C4A C5A 1.364(4) ?
C4A H4A 0.9300 ?
C5A C6A 1.371(4) ?
C5A H5A 0.9300 ?
C6A H6A 0.9300 ?
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
C2 N1 C6 123.2(2) y
C2 N1 H1 122.1(14) ?
C6 N1 H1 114.8(14) ?
C4' N2 C4" 122.0(2) ?
N1 C2 C3 118.4(2) ?
N1 C2 C2' 119.7(2) ?
C3 C2 C2' 122.0(2) ?
O3' C3 C2 117.3(2) ?
O3' C3 C4 123.0(2) y
C2 C3 C4 119.8(2) ?
C3 C4 C5 119.2(2) ?
C3 C4 C4' 119.8(2) y
C5 C4 C4' 121.0(2) ?
C6 C5 C4 117.9(2) ?
C6 C5 C5' 119.9(2) y
C4 C5 C5' 122.2(2) ?
N1 C6 C5 121.6(2) ?
N1 C6 H6 119.2 ?
C5 C6 H6 119.2 ?
C2 C2' H2'A 109.5 ?
C2 C2' H2'B 109.5 ?
H2'A C2' H2'B 109.5 ?
C2 C2' H2'C 109.5 ?
H2'A C2' H2'C 109.5 ?
H2'B C2' H2'C 109.5 ?
C3 O3' H3' 105.3(19) ?
N2 C4' C4 121.1(2) y
N2 C4' H4' 119.4 ?
C4 C4' H4' 119.4 ?
C5' O5' H5' 107.0(17) ?
O5' C5' C5 112.9(2) y
O5' C5' H5'A 109.0 ?
C5 C5' H5'A 109.0 ?
O5' C5' H5'B 109.0 ?
C5 C5' H5'B 109.0 ?
H5'A C5' H5'B 107.8 ?
C6" C1" C2" 117.8(2) ?
C6" C1" C1"' 120.8(3) ?
C2" C1" C1"' 121.4(3) ?
C3" C2" C1" 120.8(3) ?
C3" C2" H2" 119.6 ?
C1" C2" H2" 119.6 ?
C4" C3" C2" 120.8(2) ?
C4" C3" H3" 119.6 ?
C2" C3" H3" 119.6 ?
C3" C4" C5" 119.1(2) ?
C3" C4" N2 116.9(2) ?
C5" C4" N2 124.0(2) ?
C6" C5" C4" 119.4(2) ?
C6" C5" H5" 120.3 ?
C4" C5" H5" 120.3 ?
C1" C6" C5" 122.2(3) ?
C1" C6" H6" 118.9 ?
C5" C6" H6" 118.9 ?
C1" C1"' H1"A 109.5 ?
C1" C1"' H1"B 109.5 ?
H1"A C1"' H1"B 109.5 ?
C1" C1"' H1"C 109.5 ?
H1"A C1"' H1"C 109.5 ?
H1"B C1"' H1"C 109.5 ?
O4A N1A O3A 124.4(3) ?
O4A N1A C2A 119.1(2) ?
O3A N1A C2A 116.5(3) ?
C2A C1A C6A 116.9(2) ?
C2A C1A C7A 122.9(2) ?
C6A C1A C7A 119.9(2) ?
C3A C2A C1A 122.6(2) ?
C3A C2A N1A 116.9(2) ?
C1A C2A N1A 120.5(2) ?
C4A C3A C2A 118.6(2) ?
C4A C3A H3A 120.7 ?
C2A C3A H3A 120.7 ?
C5A C4A C3A 120.7(2) ?
C5A C4A H4A 119.6 ?
C3A C4A H4A 119.6 ?
C4A C5A C6A 119.8(3) ?
C4A C5A H5A 120.1 ?
C6A C5A H5A 120.1 ?
C5A C6A C1A 121.3(2) ?
C5A C6A H6A 119.4 ?
C1A C6A H6A 119.4 ?
O1A C7A O2A 126.1(2) y
O1A C7A C1A 119.2(2) y
O2A C7A C1A 114.7(2) y
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
_geom_torsion_publ_flag
C6 N1 C2 C3 1.1(4) ?
C6 N1 C2 C2' -178.2(2) ?
N1 C2 C3 O3' 178.7(2) ?
C2' C2 C3 O3' -2.0(4) ?
N1 C2 C3 C4 -0.5(4) ?
C2' C2 C3 C4 178.7(2) ?
O3' C3 C4 C5 179.9(2) ?
C2 C3 C4 C5 -0.9(4) ?
O3' C3 C4 C4' -0.3(4) ?
C2 C3 C4 C4' 178.9(2) ?
C3 C4 C5 C6 1.8(4) ?
C4' C4 C5 C6 -178.0(2) ?
C3 C4 C5 C5' -178.7(2) ?
C4' C4 C5 C5' 1.5(4) ?
C2 N1 C6 C5 -0.1(4) ?
C4 C5 C6 N1 -1.4(4) ?
C5' C5 C6 N1 179.1(2) ?
C4" N2 C4' C4 -178.6(2) ?
C3 C4 C4' N2 -3.7(4) ?
C5 C4 C4' N2 176.1(2) ?
C6 C5 C5' O5' -122.0(3) y
C4 C5 C5' O5' 58.5(3) ?
C6" C1" C2" C3" 0.3(4) ?
C1"' C1" C2" C3" 179.7(3) ?
C1" C2" C3" C4" 0.9(5) ?
C2" C3" C4" C5" -2.0(4) ?
C2" C3" C4" N2 178.7(3) ?
C4' N2 C4" C3" -175.3(2) ?
C4' N2 C4" C5" 5.5(4) ?
C3" C4" C5" C6" 1.9(5) ?
N2 C4" C5" C6" -178.9(3) ?
C2" C1" C6" C5" -0.3(5) ?
C1"' C1" C6" C5" -179.8(3) ?
C4" C5" C6" C1" -0.8(5) ?
C6A C1A C2A C3A -1.1(4) ?
C7A C1A C2A C3A 173.4(2) ?
C6A C1A C2A N1A 178.4(2) ?
C7A C1A C2A N1A -7.1(4) ?
O4A N1A C2A C3A 124.2(3) ?
O3A N1A C2A C3A -55.0(3) ?
O4A N1A C2A C1A -55.4(4) ?
O3A N1A C2A C1A 125.4(3) ?
C1A C2A C3A C4A 0.4(4) ?
N1A C2A C3A C4A -179.1(2) ?
C2A C3A C4A C5A 0.0(4) ?
C3A C4A C5A C6A 0.2(4) ?
C4A C5A C6A C1A -1.0(4) ?
C2A C1A C6A C5A 1.4(4) ?
C7A C1A C6A C5A -173.3(2) ?
C2A C1A C7A O1A 149.2(2) ?
C6A C1A C7A O1A -36.5(3) y
C2A C1A C7A O2A -33.5(3) ?
C6A C1A C7A O2A 140.9(2) y
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
N1 H1 O2A . 1.01(3) 1.55(3) 2.549(3) 170(2)
N1 H1 O1A . 1.01(3) 2.63(3) 3.362(3) 129.4(18)
O3' H3' N2 . 0.95(3) 1.69(3) 2.553(3) 150(3)
O5' H5' O1A 2_566 0.96(3) 1.75(3) 2.704(3) 175(3)