#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100172.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_1100172
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_page_first     o272
_journal_page_last     o274
_publ_section_title
;
D-Phenylglycinium nitrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
    'Bouchouit, Karim'
    'Bendheif, Leulmi'
    'Benali-Cherif, Nouredine'
_chemical_name_systematic
;
D-Phenylglycinium nitrate
;
_chemical_name_common     'D-Phynylglycinium nitrate'
_chemical_formula_moiety     'C8 H10 N O2 + , N O3 -'
_chemical_formula_sum     'C8 H10 N2 O5'
_chemical_formula_structural     'C8 H10 N2 O5'
_chemical_formula_iupac     'C8 H10 N O2 + , N O3 -'
_chemical_formula_weight     214.18
_symmetry_cell_setting     monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     10.4320(3)
_cell_length_b     5.6450(2)
_cell_length_c     16.7830(2)
_cell_angle_alpha     90
_cell_angle_beta     94.943(3)
_cell_angle_gamma     90
_cell_volume     984.65(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3980
_cell_measurement_theta_min     1.96
_cell_measurement_theta_max     26.30
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     448
_exptl_absorpt_coefficient_mu     0.122
_exptl_absorpt_correction_type     none
_diffrn_ambient_temperature     293(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     'Nonius KappaCCD area-detector'
_diffrn_measurement_method     \f
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7185
_diffrn_reflns_av_R_equivalents     0.0686
_diffrn_reflns_av_sigmaI/netI     0.0929
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     26.30
_diffrn_reflns_theta_full     26.30
_diffrn_measured_fraction_theta_max     0.966
_diffrn_measured_fraction_theta_full     0.966
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     3752
_reflns_number_gt     2831
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0858
_refine_ls_R_factor_gt     0.0563
_refine_ls_wR_factor_gt     0.1160
_refine_ls_wR_factor_ref     0.1381
_refine_ls_goodness_of_fit_ref     1.158
_refine_ls_restrained_S_all     1.158
_refine_ls_number_reflns     3752
_refine_ls_number_parameters     328
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.004
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.246
_refine_diff_density_min     -0.274
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
##                         'ORTEP3 (Farrugia, 1997) and PLUTON (Spek, 1990)'
loop_
    _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
    _atom_site_type_symbol
    C1A 0.1469(4) 0.4257(8) 0.4835(2) 0.0249(9) Uani d . 1 . . C
    C1B 0.1415(4) 0.7185(7) -0.0142(2) 0.0263(10) Uani d . 1 . . C
    C2A 0.1714(4) 0.2955(8) 0.5622(2) 0.0245(9) Uani d . 1 . . C
    H2 0.1462 0.1248 0.5531 0.014(9) Uiso d R 1 . . H
    C2B 0.1869(3) 0.5997(7) 0.0639(2) 0.0213(9) Uani d . 1 . . C
    H22 0.1759 0.4347 0.0539 0.032(12) Uiso d R 1 . . H
    C3A 0.3143(4) 0.2959(8) 0.5912(3) 0.0285(10) Uani d . 1 . . C
    C3B 0.3260(4) 0.6582(8) 0.0902(2) 0.0251(9) Uani d . 1 . . C
    C4A 0.3722(5) 0.4762(9) 0.6352(3) 0.0482(14) Uani d . 1 . . C
    H4 0.3345 0.6174 0.6443 0.048(14) Uiso d R 1 . . H
    C4B 0.3981(4) 0.4990(10) 0.1380(3) 0.0455(13) Uani d . 1 . . C
    H44 0.3606 0.3541 0.1508 0.032(12) Uiso d R 1 . . H
    C5A 0.5039(5) 0.4687(13) 0.6568(4) 0.0649(18) Uani d . 1 . . C
    H5 0.5389 0.6080 0.6802 0.061(17) Uiso d R 1 . . H
    C5B 0.5256(5) 0.5495(12) 0.1627(4) 0.0654(19) Uani d . 1 . . C
    H55 0.5668 0.4342 0.1966 0.069(18) Uiso d R 1 . . H
    C6A 0.5762(5) 0.2815(14) 0.6332(4) 0.0659(17) Uani d . 1 . . C
    H6 0.6636 0.2574 0.6490 0.13(3) Uiso d R 1 . . H
    C6B 0.5817(5) 0.7518(12) 0.1387(4) 0.0565(15) Uani d . 1 . . C
    H66 0.6694 0.7846 0.1531 0.070(18) Uiso d R 1 . . H
    C7A 0.5185(5) 0.1051(12) 0.5888(4) 0.0664(18) Uani d . 1 . . C
    H7 0.5581 -0.0329 0.5690 0.059(17) Uiso d R 1 . . H
    C7B 0.5107(5) 0.9092(12) 0.0901(4) 0.0589(16) Uani d . 1 . . C
    H77 0.5451 1.0546 0.0721 0.071(19) Uiso d R 1 . . H
    C8A 0.3882(5) 0.1093(10) 0.5671(3) 0.0500(14) Uani d . 1 . . C
    H8 0.3462 -0.0228 0.5437 0.049(15) Uiso d R 1 . . H
    C8B 0.3828(4) 0.8655(9) 0.0671(3) 0.0432(13) Uani d . 1 . . C
    H88 0.3309 0.9665 0.0323 0.046(14) Uiso d R 1 . . H
    N1A 0.0896(3) 0.3989(7) 0.6226(2) 0.0291(9) Uani d . 1 . . N
    H10 -0.0042 0.3649 0.6087 0.050(15) Uiso d R 1 . . H
    H11 0.1036 0.5605 0.6336 0.053(17) Uiso d R 1 . . H
    H12 0.1105 0.3164 0.6637 0.07(2) Uiso d R 1 . . H
    N1B 0.0990(3) 0.6691(6) 0.12531(19) 0.0245(8) Uani d . 1 . . N
    H100 0.0989 0.8453 0.1335 0.018(11) Uiso d R 1 . . H
    H110 0.0160 0.6233 0.1050 0.034(12) Uiso d R 1 . . H
    H120 0.1270 0.5971 0.1791 0.08(2) Uiso d R 1 . . H
    N2A 0.8659(3) 0.3989(6) 0.2635(2) 0.0284(8) Uani d . 1 . . N
    N2B 0.1387(3) 0.1677(6) 0.2384(2) 0.0277(8) Uani d . 1 . . N
    O1A 0.1060(3) 0.6267(6) 0.47733(18) 0.0381(8) Uani d . 1 . . O
    O1B 0.0802(3) 0.9000(6) -0.01840(17) 0.0342(8) Uani d . 1 . . O
    O2A 0.1759(3) 0.2876(7) 0.42532(18) 0.0449(9) Uani d . 1 . . O
    H 0.1607 0.3380 0.3724 0.039(14) Uiso d R 1 . . H
    O2B 0.1820(3) 0.6028(6) -0.07435(19) 0.0474(10) Uani d . 1 . . O
    H' 0.1647 0.6729 -0.1198 0.055(16) Uiso d R 1 . . H
    O3A 0.8728(3) 0.5946(6) 0.2296(2) 0.0452(9) Uani d . 1 . . O
    O3B 0.1315(3) -0.0109(6) 0.2801(2) 0.0428(9) Uani d . 1 . . O
    O4A 0.8454(4) 0.2135(6) 0.22480(19) 0.0492(10) Uani d . 1 . . O
    O4B 0.1270(4) 0.1552(6) 0.16386(17) 0.0424(9) Uani d . 1 . . O
    O5A 0.8820(3) 0.3867(6) 0.33787(19) 0.0438(9) Uani d . 1 . . O
    O5B 0.1552(3) 0.3716(5) 0.2692(2) 0.0368(8) Uani d . 1 . . O
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
    C1A 0.020(2) 0.032(2) 0.023(2) -0.0022(17) 0.0011(17) 0.0021(17)
    C1B 0.023(2) 0.032(2) 0.024(2) 0.0016(17) 0.0000(17) 0.0002(17)
    C2A 0.023(2) 0.030(2) 0.020(2) -0.0011(17) 0.0021(17) -0.0019(17)
    C2B 0.021(2) 0.024(2) 0.018(2) 0.0022(16) 0.0007(16) 0.0021(15)
    C3A 0.032(2) 0.032(2) 0.021(2) 0.0014(18) 0.0028(19) 0.0072(18)
    C3B 0.022(2) 0.034(2) 0.019(2) 0.0014(17) 0.0002(16) 0.0013(18)
    C4A 0.039(3) 0.044(3) 0.060(4) 0.006(2) -0.008(2) -0.019(3)
    C4B 0.030(3) 0.052(3) 0.052(3) -0.001(2) -0.005(2) 0.023(3)
    C5A 0.047(4) 0.074(5) 0.071(5) -0.011(3) -0.013(3) -0.013(4)
    C5B 0.032(3) 0.082(4) 0.078(5) -0.002(3) -0.020(3) 0.039(4)
    C6A 0.032(3) 0.084(4) 0.080(5) 0.005(3) -0.006(3) 0.005(4)
    C6B 0.022(3) 0.077(4) 0.070(4) -0.008(3) -0.003(2) 0.010(4)
    C7A 0.035(3) 0.069(4) 0.096(5) 0.016(3) 0.010(3) -0.009(4)
    C7B 0.036(3) 0.055(3) 0.085(5) -0.017(3) 0.002(3) 0.019(3)
    C8A 0.044(3) 0.043(3) 0.064(4) 0.007(2) 0.005(3) -0.007(3)
    C8B 0.032(3) 0.041(3) 0.056(4) -0.003(2) -0.002(2) 0.016(2)
    N1A 0.031(2) 0.031(2) 0.026(2) -0.0006(16) 0.0073(16) 0.0015(18)
    N1B 0.029(2) 0.0260(17) 0.0181(19) -0.0045(15) 0.0009(14) 0.0030(15)
    N2A 0.0297(19) 0.033(2) 0.023(2) 0.0031(16) 0.0021(16) -0.0003(17)
    N2B 0.035(2) 0.0240(17) 0.024(2) 0.0007(15) 0.0025(15) 0.0012(16)
    O1A 0.0435(19) 0.0393(19) 0.0308(19) 0.0074(16) -0.0007(14) 0.0059(15)
    O1B 0.0377(18) 0.0392(18) 0.0248(17) 0.0136(14) -0.0024(13) 0.0070(13)
    O2A 0.066(2) 0.051(2) 0.0175(18) 0.0122(18) 0.0036(15) -0.0011(15)
    O2B 0.065(2) 0.057(2) 0.0213(18) 0.0336(19) 0.0078(15) 0.0072(15)
    O3A 0.045(2) 0.041(2) 0.050(2) 0.0010(16) 0.0034(16) 0.0170(17)
    O3B 0.068(2) 0.0303(19) 0.0308(19) 0.0023(15) 0.0082(16) 0.0128(14)
    O4A 0.083(3) 0.042(2) 0.0228(19) -0.0085(18) 0.0029(17) -0.0089(15)
    O4B 0.078(3) 0.0325(17) 0.0174(17) -0.0082(17) 0.0063(15) -0.0003(15)
    O5A 0.076(3) 0.0323(18) 0.0239(19) -0.0014(16) 0.0069(16) -0.0073(15)
    O5B 0.053(2) 0.0312(18) 0.0262(19) -0.0035(15) 0.0041(15) -0.0047(14)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    C1A O1A . 1.213(5) ?
    C1A O2A . 1.306(5) ?
    C1A C2A . 1.514(6) ?
    C1B O1B . 1.207(5) ?
    C1B O2B . 1.303(5) ?
    C1B C2B . 1.512(5) ?
    C2A N1A . 1.499(5) ?
    C2A C3A . 1.528(5) ?
    C2A H2 . 1.0072 ?
    C2B N1B . 1.489(5) ?
    C2B C3B . 1.516(5) ?
    C2B H22 . 0.9512 ?
    C3A C4A . 1.367(6) ?
    C3A C8A . 1.385(7) ?
    C3B C8B . 1.382(6) ?
    C3B C4B . 1.384(6) ?
    C4A C5A . 1.391(7) ?
    C4A H4 . 0.9076 ?
    C4B C5B . 1.388(7) ?
    C4B H44 . 0.9392 ?
    C5A C6A . 1.376(9) ?
    C5A H5 . 0.9386 ?
    C5B C6B . 1.361(9) ?
    C5B H55 . 0.9428 ?
    C6A C7A . 1.354(9) ?
    C6A H6 . 0.9372 ?
    C6B C7B . 1.378(8) ?
    C6B H66 . 0.9440 ?
    C7A C8A . 1.377(7) ?
    C7A H7 . 0.9547 ?
    C7B C8B . 1.379(6) ?
    C7B H77 . 0.9553 ?
    C8A H8 . 0.9344 ?
    C8B H88 . 0.9511 ?
    N1A H10 . 1.0044 ?
    N1A H11 . 0.9397 ?
    N1A H12 . 0.8441 ?
    N1B H100 . 1.0040 ?
    N1B H110 . 0.9396 ?
    N1B H120 . 1.0105 ?
    N2A O4A . 1.241(5) ?
    N2A O5A . 1.246(5) ?
    N2A O3A . 1.248(5) ?
    N2B O3B . 1.234(5) ?
    N2B O4B . 1.248(4) ?
    N2B O5B . 1.268(5) ?
    O2A H . 0.9336 ?
    O2B H' . 0.8650 ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    O1A C1A O2A . . 126.6(4) ?
    O1A C1A C2A . . 124.1(4) ?
    O2A C1A C2A . . 109.3(4) ?
    O1B C1B O2B . . 125.8(4) ?
    O1B C1B C2B . . 123.6(4) ?
    O2B C1B C2B . . 110.6(3) ?
    N1A C2A C1A . . 109.7(3) ?
    N1A C2A C3A . . 112.4(3) ?
    C1A C2A C3A . . 111.4(3) ?
    N1A C2A H2 . . 108.7 ?
    C1A C2A H2 . . 108.0 ?
    C3A C2A H2 . . 106.5 ?
    N1B C2B C1B . . 108.5(3) ?
    N1B C2B C3B . . 111.9(3) ?
    C1B C2B C3B . . 112.1(3) ?
    N1B C2B H22 . . 107.9 ?
    C1B C2B H22 . . 104.9 ?
    C3B C2B H22 . . 111.3 ?
    C4A C3A C8A . . 119.5(4) ?
    C4A C3A C2A . . 123.1(4) ?
    C8A C3A C2A . . 117.2(4) ?
    C8B C3B C4B . . 119.2(4) ?
    C8B C3B C2B . . 121.7(4) ?
    C4B C3B C2B . . 119.1(4) ?
    C3A C4A C5A . . 119.9(5) ?
    C3A C4A H4 . . 124.5 ?
    C5A C4A H4 . . 114.6 ?
    C3B C4B C5B . . 119.9(5) ?
    C3B C4B H44 . . 118.8 ?
    C5B C4B H44 . . 121.2 ?
    C6A C5A C4A . . 120.2(6) ?
    C6A C5A H5 . . 124.1 ?
    C4A C5A H5 . . 115.0 ?
    C6B C5B C4B . . 120.6(5) ?
    C6B C5B H55 . . 124.9 ?
    C4B C5B H55 . . 114.4 ?
    C7A C6A C5A . . 119.6(5) ?
    C7A C6A H6 . . 115.1 ?
    C5A C6A H6 . . 125.1 ?
    C5B C6B C7B . . 119.5(5) ?
    C5B C6B H66 . . 121.4 ?
    C7B C6B H66 . . 119.1 ?
    C6A C7A C8A . . 121.0(5) ?
    C6A C7A H7 . . 127.4 ?
    C8A C7A H7 . . 111.6 ?
    C6B C7B C8B . . 120.6(5) ?
    C6B C7B H77 . . 122.9 ?
    C8B C7B H77 . . 116.5 ?
    C7A C8A C3A . . 119.8(5) ?
    C7A C8A H8 . . 120.9 ?
    C3A C8A H8 . . 118.5 ?
    C7B C8B C3B . . 120.1(5) ?
    C7B C8B H88 . . 123.4 ?
    C3B C8B H88 . . 116.4 ?
    C2A N1A H10 . . 111.6 ?
    C2A N1A H11 . . 114.9 ?
    H10 N1A H11 . . 111.3 ?
    C2A N1A H12 . . 102.4 ?
    H10 N1A H12 . . 105.2 ?
    H11 N1A H12 . . 110.6 ?
    C2B N1B H100 . . 111.3 ?
    C2B N1B H110 . . 106.2 ?
    H100 N1B H110 . . 108.1 ?
    C2B N1B H120 . . 111.4 ?
    H100 N1B H120 . . 106.3 ?
    H110 N1B H120 . . 113.6 ?
    O4A N2A O5A . . 118.7(4) ?
    O4A N2A O3A . . 121.5(4) ?
    O5A N2A O3A . . 119.8(4) ?
    O3B N2B O4B . . 121.2(3) ?
    O3B N2B O5B . . 121.5(4) ?
    O4B N2B O5B . . 117.3(3) ?
    C1A O2A H . . 119.9 ?
    C1B O2B H' . . 113.5 ?
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
    O1A C1A C2A N1A . . . . 24.1(5) ?
    O2A C1A C2A N1A . . . . -155.8(3) ?
    O1A C1A C2A C3A . . . . -101.2(4) ?
    O2A C1A C2A C3A . . . . 78.9(4) ?
    O1B C1B C2B N1B . . . . 25.4(4) ?
    O2B C1B C2B N1B . . . . -156.6(3) ?
    O1B C1B C2B C3B . . . . -98.6(4) ?
    O2B C1B C2B C3B . . . . 79.4(4) ?
    N1A C2A C3A C4A . . . . -37.6(5) ?
    C1A C2A C3A C4A . . . . 86.0(4) ?
    N1A C2A C3A C8A . . . . 146.1(4) ?
    C1A C2A C3A C8A . . . . -90.3(4) ?
    N1B C2B C3B C8B . . . . -95.9(4) ?
    C1B C2B C3B C8B . . . . 26.1(5) ?
    N1B C2B C3B C4B . . . . 84.8(4) ?
    C1B C2B C3B C4B . . . . -153.2(4) ?
    C8A C3A C4A C5A . . . . -1.3(7) ?
    C2A C3A C4A C5A . . . . -177.5(4) ?
    C8B C3B C4B C5B . . . . 0.6(7) ?
    C2B C3B C4B C5B . . . . 179.9(4) ?
    C3A C4A C5A C6A . . . . 1.0(8) ?
    C3B C4B C5B C6B . . . . -1.7(8) ?
    C4A C5A C6A C7A . . . . 0.1(9) ?
    C4B C5B C6B C7B . . . . 1.1(9) ?
    C5A C6A C7A C8A . . . . -0.8(9) ?
    C5B C6B C7B C8B . . . . 0.6(9) ?
    C6A C7A C8A C3A . . . . 0.4(8) ?
    C4A C3A C8A C7A . . . . 0.7(7) ?
    C2A C3A C8A C7A . . . . 177.1(4) ?
    C4B C3B C8B C7B . . . . 1.1(7) ?
    C2B C3B C8B C7B . . . . -178.2(4) ?
    C6B C7B C8B C3B . . . . -1.7(8) ?
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
    O2A H O3B 1_555 0.93 2.51 2.966(5) 110
    O2A H O5B 1_555 0.93 1.74 2.653(5) 166
    O2B H' O4A 2_655 0.87 1.77 2.593(5) 158
    N1A H10 O1A 2_546 1.01 2.18 2.958(5) 133
    N1A H10 O3B 2_556 1.01 2.48 2.982(5) 110
    N1A H11 O4A 2_656 0.94 2.54 3.142(5) 122
    N1A H11 O5A 2_656 0.94 1.91 2.842(5) 174
    N1A H12 O3A 2_646 0.85 2.18 3.015(5) 170
    N1A H12 O5A 2_646 0.85 2.43 2.976(5) 123
    N1B H100 O3B 1_565 1.00 2.59 3.158(5) 116
    N1B H100 O4B 1_565 1.00 1.84 2.829(5) 168
    N1B H110 O1B 2_545 0.94 2.11 2.906(4) 142
    N1B H120 O4B 1_555 1.01 2.51 2.981(5) 108
    N1B H120 O5B 1_555 1.01 1.98 2.958(5) 163