##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97 CIF, edited IUCr template'
_journal_date_recd_electronic     2006-06-28
_journal_date_accepted     2006-07-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     o3328
_journal_page_last     o3330
_journal_paper_category     EO
_journal_coeditor_code     LH2120
_publ_contact_author_name     'Dr P.A. Crooks'
_publ_contact_author_address
;
Dept. of Pharm. Sciences
College of Pharmacy
University of Kentucky
Lexington KY 40536
USA
;
_publ_contact_author_email     pcrooks@uky.edu
_publ_contact_author_fax     '859 257 7585'
_publ_contact_author_phone     '859 257 1718'
_publ_section_title
;
(E)-1-Benzyl-3-(2-nitrovinyl)-1H-indole
;
loop_
    _publ_author_name
    _publ_author_address
    'Sonar, Vijayakumar N.'
;
Department of Pharmaceutical Sciences
College of Pharmacy
University of Kentucky
Lexington
KY 40536
USA
;
    'Parkin, Sean'
;
Department of Chemistry
University of Kentucky
Lexington
KY 40506
USA
;
    'Crooks, Peter A.'
;
Department of Pharmaceutical Sciences
College of Pharmacy
University of Kentucky
Lexington
KY 40536
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(E)-1-Benzyl-3-(2-nitrovinyl)-1H-indole
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H14 N2 O2'
_chemical_formula_sum     'C17 H14 N2 O2'
_chemical_formula_iupac     'C17 H14 N2 O2'
_chemical_formula_weight     278.30
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     4.98460(10)
_cell_length_b     16.5617(5)
_cell_length_c     16.9822(6)
_cell_angle_alpha     90.00
_cell_angle_beta     97.2220(14)
_cell_angle_gamma     90.00
_cell_volume     1390.82(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3256
_cell_measurement_theta_min     1.00
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     150.0(2)
_exptl_crystal_description     'cut needle'
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.329
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     584
_exptl_absorpt_coefficient_mu     0.089
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min     0.9637
_exptl_absorpt_correction_T_max     0.9886
_exptl_special_details
; ¹H
NMR (DMSO): δ 5.52 (s, 2H), 7.25--7.34 (m, 7H), 7.62 (d,
1H), 7.99--8.06 (m, 2H), 8.37--8.42 (m, 2H). ¹³C NMR (DMSO):
δ 49.7, 107.7, 111.6, 120.7, 122.1, 123.4, 125.2, 127.1, 127.7, 128.6, 131.4,
133.9, 136.6, 137.3, 138.6.
;
_diffrn_ambient_temperature     150.0(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     'Nonius KappaCCD'
_diffrn_measurement_method     'ω scans at fixed χ = 55°'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     5144
_diffrn_reflns_av_R_equivalents     0.0260
_diffrn_reflns_av_sigmaI/netI     0.0460
_diffrn_reflns_theta_min     1.72
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     .998
_diffrn_measured_fraction_theta_full     .998
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     ?
_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 > 2sigma(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     3189
_reflns_number_gt     2202
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0762
_refine_ls_R_factor_gt     0.0458
_refine_ls_wR_factor_gt     0.1102
_refine_ls_wR_factor_ref     0.1251
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     3189
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0646P)²+0.1702P] 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     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     .197
_refine_diff_density_min     -.205
_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' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 1995)'
_computing_publication_material
;
SHELXL97  and local procedures
;
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 1.0120(2) 0.25929(7) 0.02568(7) 0.0260(3) Uani d . 1 . .
    N N2 0.4717(3) 0.55589(8) 0.13336(7) 0.0340(3) Uani d . 1 . .
    O O1 0.6092(2) 0.60541(7) 0.10216(7) 0.0456(3) Uani d . 1 . .
    O O2 0.2786(3) 0.57562(7) 0.16796(8) 0.0547(4) Uani d . 1 . .
    C C1 0.9789(3) 0.34027(9) 0.02556(8) 0.0279(3) Uani d . 1 . .
    H H1 1.0688 0.3769 -0.0053 0.033 Uiso calc R 1 . .
    C C2 0.7961(3) 0.36264(8) 0.07664(8) 0.0268(3) Uani d . 1 . .
    C C3 0.7099(3) 0.28814(9) 0.11085(8) 0.0250(3) Uani d . 1 . .
    C C4 0.5359(3) 0.26817(9) 0.16659(9) 0.0297(3) Uani d . 1 . .
    H H4 0.4386 0.3091 0.1901 0.036 Uiso calc R 1 . .
    C C5 0.5083(3) 0.18826(9) 0.18670(9) 0.0335(4) Uani d . 1 . .
    H H5 0.3909 0.1744 0.2245 0.040 Uiso calc R 1 . .
    C C6 0.6488(3) 0.12715(9) 0.15272(9) 0.0365(4) Uani d . 1 . .
    H H6 0.6255 0.0726 0.1679 0.044 Uiso calc R 1 . .
    C C7 0.8216(3) 0.14474(9) 0.09726(9) 0.0322(4) Uani d . 1 . .
    H H7 0.9170 0.1034 0.0737 0.039 Uiso calc R 1 . .
    C C8 0.8496(3) 0.22563(8) 0.07749(8) 0.0251(3) Uani d . 1 . .
    C C9 1.1668(3) 0.21349(9) -0.02668(9) 0.0299(3) Uani d . 1 . .
    H H9A 1.2831 0.1738 0.0050 0.036 Uiso calc R 1 . .
    H H9B 1.2855 0.2507 -0.0521 0.036 Uiso calc R 1 . .
    C C10 0.9814(3) 0.16970(9) -0.09025(8) 0.0254(3) Uani d . 1 . .
    C C11 0.7668(3) 0.21082(10) -0.13243(8) 0.0313(4) Uani d . 1 . .
    H H11 0.7384 0.2663 -0.1218 0.038 Uiso calc R 1 . .
    C C12 0.5940(3) 0.17109(11) -0.19001(9) 0.0369(4) Uani d . 1 . .
    H H12 0.4460 0.1993 -0.2182 0.044 Uiso calc R 1 . .
    C C13 0.6355(3) 0.09083(11) -0.20676(9) 0.0360(4) Uani d . 1 . .
    H H13 0.5168 0.0638 -0.2464 0.043 Uiso calc R 1 . .
    C C14 0.8503(3) 0.05007(9) -0.16564(9) 0.0359(4) Uani d . 1 . .
    H H14 0.8806 -0.0050 -0.1773 0.043 Uiso calc R 1 . .
    C C15 1.0219(3) 0.08916(9) -0.10749(9) 0.0318(4) Uani d . 1 . .
    H H15 1.1687 0.0606 -0.0791 0.038 Uiso calc R 1 . .
    C C16 0.7184(3) 0.44442(9) 0.08705(8) 0.0286(3) Uani d . 1 . .
    H H16 0.8130 0.4842 0.0612 0.034 Uiso calc R 1 . .
    C C17 0.5276(3) 0.47137(9) 0.12908(8) 0.0306(4) Uani d . 1 . .
    H H17 0.4280 0.4340 0.1564 0.037 Uiso calc R 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 0.0262(7) 0.0235(6) 0.0291(6) -0.0001(5) 0.0069(5) -0.0011(5)
    N2 0.0432(8) 0.0291(7) 0.0309(7) 0.0062(6) 0.0100(6) 0.0022(5)
    O1 0.0580(8) 0.0269(6) 0.0561(7) 0.0012(6) 0.0238(6) 0.0060(5)
    O2 0.0641(9) 0.0392(7) 0.0686(8) 0.0174(6) 0.0391(7) 0.0059(6)
    C1 0.0331(8) 0.0224(7) 0.0289(7) -0.0027(6) 0.0065(6) 0.0002(6)
    C2 0.0297(8) 0.0250(8) 0.0259(7) -0.0002(6) 0.0044(6) -0.0009(6)
    C3 0.0241(8) 0.0268(7) 0.0234(7) -0.0018(6) 0.0002(6) -0.0010(6)
    C4 0.0292(8) 0.0309(8) 0.0293(8) -0.0009(6) 0.0042(6) 0.0009(6)
    C5 0.0312(9) 0.0382(9) 0.0319(8) -0.0046(7) 0.0067(7) 0.0051(7)
    C6 0.0370(9) 0.0276(8) 0.0450(9) -0.0041(7) 0.0058(8) 0.0095(7)
    C7 0.0302(8) 0.0271(8) 0.0392(8) 0.0003(6) 0.0039(7) 0.0024(7)
    C8 0.0222(7) 0.0262(8) 0.0262(7) -0.0021(6) 0.0001(6) 0.0017(6)
    C9 0.0268(8) 0.0287(8) 0.0355(8) 0.0024(6) 0.0086(7) -0.0025(6)
    C10 0.0245(8) 0.0262(8) 0.0273(7) 0.0011(6) 0.0099(6) 0.0022(6)
    C11 0.0348(9) 0.0315(8) 0.0286(8) 0.0079(7) 0.0084(7) 0.0031(6)
    C12 0.0317(9) 0.0513(10) 0.0273(8) 0.0097(8) 0.0022(7) 0.0046(7)
    C13 0.0360(9) 0.0455(10) 0.0268(8) -0.0070(7) 0.0048(7) -0.0017(7)
    C14 0.0438(10) 0.0279(8) 0.0370(8) -0.0036(7) 0.0086(8) -0.0027(7)
    C15 0.0319(8) 0.0264(8) 0.0367(8) 0.0041(6) 0.0023(7) 0.0013(6)
    C16 0.0352(9) 0.0246(7) 0.0261(7) -0.0017(6) 0.0049(6) 0.0006(6)
    C17 0.0385(9) 0.0221(7) 0.0324(8) 0.0025(6) 0.0094(7) 0.0024(6)
_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
    N1 C1 . 1.3513(18) y
    N1 C8 . 1.3854(18) ?
    N1 C9 . 1.4606(18) ?
    N2 O1 . 1.2308(16) y
    N2 O2 . 1.2331(16) y
    N2 C17 . 1.4308(19) y
    C1 C2 . 1.386(2) y
    C1 H1 . 0.9500 ?
    C2 C16 . 1.426(2) y
    C2 C3 . 1.452(2) ?
    C3 C4 . 1.401(2) ?
    C3 C8 . 1.406(2) ?
    C4 C5 . 1.378(2) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.396(2) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.385(2) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.392(2) ?
    C7 H7 . 0.9500 ?
    C9 C10 . 1.515(2) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 C15 . 1.386(2) ?
    C10 C11 . 1.389(2) ?
    C11 C12 . 1.385(2) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.380(2) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.379(2) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.383(2) ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.335(2) y
    C16 H16 . 0.9500 ?
    C17 H17 . 0.9500 ?
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
    C1 N1 C8 . . 108.64(12) ?
    C1 N1 C9 . . 126.02(12) ?
    C8 N1 C9 . . 124.97(12) ?
    O1 N2 O2 . . 122.61(13) y
    O1 N2 C17 . . 120.50(13) y
    O2 N2 C17 . . 116.88(13) y
    N1 C1 C2 . . 110.74(13) ?
    N1 C1 H1 . . 124.6 ?
    C2 C1 H1 . . 124.6 ?
    C1 C2 C16 . . 122.82(14) y
    C1 C2 C3 . . 105.93(12) ?
    C16 C2 C3 . . 131.24(14) ?
    C4 C3 C8 . . 118.57(13) ?
    C4 C3 C2 . . 135.27(13) ?
    C8 C3 C2 . . 106.15(12) ?
    C5 C4 C3 . . 118.94(14) ?
    C5 C4 H4 . . 120.5 ?
    C3 C4 H4 . . 120.5 ?
    C4 C5 C6 . . 121.51(15) ?
    C4 C5 H5 . . 119.2 ?
    C6 C5 H5 . . 119.2 ?
    C7 C6 C5 . . 121.05(14) ?
    C7 C6 H6 . . 119.5 ?
    C5 C6 H6 . . 119.5 ?
    C6 C7 C8 . . 117.13(15) ?
    C6 C7 H7 . . 121.4 ?
    C8 C7 H7 . . 121.4 ?
    N1 C8 C7 . . 128.65(14) ?
    N1 C8 C3 . . 108.55(12) ?
    C7 C8 C3 . . 122.80(14) ?
    N1 C9 C10 . . 111.17(12) y
    N1 C9 H9A . . 109.4 ?
    C10 C9 H9A . . 109.4 ?
    N1 C9 H9B . . 109.4 ?
    C10 C9 H9B . . 109.4 ?
    H9A C9 H9B . . 108.0 ?
    C15 C10 C11 . . 119.10(14) ?
    C15 C10 C9 . . 121.30(13) ?
    C11 C10 C9 . . 119.60(13) ?
    C12 C11 C10 . . 120.09(15) ?
    C12 C11 H11 . . 120.0 ?
    C10 C11 H11 . . 120.0 ?
    C13 C12 C11 . . 120.46(14) ?
    C13 C12 H12 . . 119.8 ?
    C11 C12 H12 . . 119.8 ?
    C14 C13 C12 . . 119.59(14) ?
    C14 C13 H13 . . 120.2 ?
    C12 C13 H13 . . 120.2 ?
    C13 C14 C15 . . 120.23(15) ?
    C13 C14 H14 . . 119.9 ?
    C15 C14 H14 . . 119.9 ?
    C14 C15 C10 . . 120.52(14) ?
    C14 C15 H15 . . 119.7 ?
    C10 C15 H15 . . 119.7 ?
    C17 C16 C2 . . 127.33(14) y
    C17 C16 H16 . . 116.3 ?
    C2 C16 H16 . . 116.3 ?
    C16 C17 N2 . . 120.69(14) ?
    C16 C17 H17 . . 119.7 ?
    N2 C17 H17 . . 119.7 ?
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
    C8 N1 C1 C2 . . . . 0.02(16) ?
    C9 N1 C1 C2 . . . . 173.27(12) ?
    N1 C1 C2 C16 . . . . -178.66(13) ?
    N1 C1 C2 C3 . . . . -0.08(16) ?
    C1 C2 C3 C4 . . . . 178.55(15) ?
    C16 C2 C3 C4 . . . . -3.0(3) ?
    C1 C2 C3 C8 . . . . 0.11(15) ?
    C16 C2 C3 C8 . . . . 178.52(15) ?
    C8 C3 C4 C5 . . . . 0.1(2) ?
    C2 C3 C4 C5 . . . . -178.24(15) ?
    C3 C4 C5 C6 . . . . -0.1(2) ?
    C4 C5 C6 C7 . . . . -0.1(2) ?
    C5 C6 C7 C8 . . . . 0.4(2) ?
    C1 N1 C8 C7 . . . . -178.98(14) ?
    C9 N1 C8 C7 . . . . 7.7(2) ?
    C1 N1 C8 C3 . . . . 0.05(15) ?
    C9 N1 C8 C3 . . . . -173.28(12) ?
    C6 C7 C8 N1 . . . . 178.46(14) ?
    C6 C7 C8 C3 . . . . -0.5(2) ?
    C4 C3 C8 N1 . . . . -178.85(11) ?
    C2 C3 C8 N1 . . . . -0.10(15) ?
    C4 C3 C8 C7 . . . . 0.2(2) ?
    C2 C3 C8 C7 . . . . 179.00(13) ?
    C1 N1 C9 C10 . . . . -105.27(16) ?
    C8 N1 C9 C10 . . . . 66.91(17) ?
    N1 C9 C10 C15 . . . . -132.94(14) ?
    N1 C9 C10 C11 . . . . 47.21(18) ?
    C15 C10 C11 C12 . . . . 1.0(2) ?
    C9 C10 C11 C12 . . . . -179.20(13) ?
    C10 C11 C12 C13 . . . . -0.9(2) ?
    C11 C12 C13 C14 . . . . 0.1(2) ?
    C12 C13 C14 C15 . . . . 0.6(2) ?
    C13 C14 C15 C10 . . . . -0.5(2) ?
    C11 C10 C15 C14 . . . . -0.3(2) ?
    C9 C10 C15 C14 . . . . 179.87(14) ?
    C1 C2 C16 C17 . . . . 173.60(14) y
    C3 C2 C16 C17 . . . . -4.6(3) ?
    C2 C16 C17 N2 . . . . -179.55(13) y
    O1 N2 C17 C16 . . . . -4.2(2) ?
    O2 N2 C17 C16 . . . . 174.36(13) ?
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
    C1 H1 O1 3_765 0.95 2.46 3.294(2) 147
