#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:48:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201957 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/75/2017575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017575
loop_
_publ_author_name
'Makowski, Maciej'
'Lisowski, Marek'
'Maciag, Anna'
'Wiktor, Maciej'
'Szlachcic, Anna'
'Lis, Tadeusz'
_publ_section_title
;
 Two pentadehydropeptides with different configurations of the \DPhe
 residues
;
_journal_coeditor_code           SK3358
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o119
_journal_page_last               o123
_journal_paper_doi               10.1107/S0108270110003094
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H33 N5 O8'
_chemical_formula_moiety         'C29 H33 N5 O8'
_chemical_formula_sum            'C29 H33 N5 O8'
_chemical_formula_weight         579.60
_chemical_name_common
;
Boc⁰--Gly¹--ΔEPhe²--Gly³--ΔEPhe⁴--Gly⁵--OH
;
_chemical_name_systematic
;
(E,E)-N-(tert-
butoxycarbonyl)glycylphenylalanylglycylphenylalanylglycine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.41(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.520(6)
_cell_length_b                   22.9220(11)
_cell_length_c                   9.795(5)
_cell_measurement_reflns_used    13457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      3
_cell_volume                     3010(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2006) and SHELXTL (Sheldrick,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
'Oxford Xcalibur PX κ-geometry diffractometer with CCD area detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24796
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.97
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0531
_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/[σ²(Fo²)+(0.081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3955
_reflns_number_total             5975
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3358.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017575
_cod_database_fobs_code          2017575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O O1 0.18930(12) 0.02617(7) 0.32654(16) 0.0332(4) Uani d . 1 . .
O O2 0.27891(12) 0.03990(6) 0.14823(15) 0.0329(4) Uani d . 1 . .
O O3 0.47050(13) 0.06921(6) 0.36639(17) 0.0377(4) Uani d . 1 . .
O O4 0.68886(13) 0.09537(7) 0.45643(16) 0.0354(4) Uani d . 1 . .
O O5 0.57399(13) 0.25010(7) 0.61951(17) 0.0367(4) Uani d . 1 . .
O O6 0.36644(13) 0.26125(6) 0.72963(15) 0.0335(4) Uani d . 1 . .
O O7 0.48750(13) 0.36462(7) 0.40241(17) 0.0373(4) Uani d . 1 . .
O O8 0.41320(13) 0.43985(6) 0.48633(15) 0.0313(4) Uani d . 1 . .
H H8 0.3690 0.4453 0.5378 0.038 Uiso calc R 1 . .
N N1 0.33318(15) -0.01923(7) 0.32839(19) 0.0298(4) Uani d . 1 . .
H H1 0.3162 -0.0383 0.3998 0.036 Uiso calc R 1 . .
N N2 0.57253(14) 0.02591(7) 0.23082(19) 0.0288(4) Uani d . 1 . .
H H2 0.5855 -0.0070 0.1903 0.035 Uiso calc R 1 . .
N N3 0.62427(14) 0.16869(7) 0.31908(18) 0.0274(4) Uani d . 1 . .
H H3 0.5955 0.1787 0.2367 0.033 Uiso calc R 1 . .
N N4 0.48193(14) 0.18150(7) 0.49652(18) 0.0267(4) Uani d . 1 . .
H H4 0.4804 0.1553 0.4306 0.032 Uiso calc R 1 . .
N N5 0.36192(15) 0.28390(7) 0.50378(18) 0.0282(4) Uani d . 1 . .
H H5 0.3621 0.2703 0.4198 0.034 Uiso calc R 1 . .
C C4 0.0573(2) 0.04341(12) 0.1347(3) 0.0426(6) Uani d . 1 . .
H H4A 0.1025 0.0487 0.0651 0.064 Uiso calc R 1 . .
H H4B -0.0044 0.0653 0.1076 0.064 Uiso calc R 1 . .
H H4C 0.0416 0.0019 0.1423 0.064 Uiso calc R 1 . .
C C3 0.14534(19) 0.12760(10) 0.2637(3) 0.0395(6) Uani d . 1 . .
H H3A 0.1833 0.1385 0.3521 0.059 Uiso calc R 1 . .
H H3B 0.0889 0.1543 0.2424 0.059 Uiso calc R 1 . .
H H3C 0.1887 0.1300 0.1911 0.059 Uiso calc R 1 . .
C C2 0.03742(19) 0.06070(12) 0.3806(3) 0.0415(6) Uani d . 1 . .
H H2A 0.0174 0.0199 0.3892 0.062 Uiso calc R 1 . .
H H2B -0.0219 0.0847 0.3540 0.062 Uiso calc R 1 . .
H H2C 0.0717 0.0744 0.4691 0.062 Uiso calc R 1 . .
C C1 0.10681(18) 0.06553(10) 0.2721(2) 0.0340(5) Uani d . 1 . .
C C5 0.26754(18) 0.01776(9) 0.2601(2) 0.0285(5) Uani d . 1 . .
C C6 0.43026(18) -0.02841(9) 0.2879(2) 0.0305(5) Uani d . 1 . .
H H6A 0.4230 -0.0428 0.1918 0.037 Uiso calc R 1 . .
H H6B 0.4656 -0.0588 0.3475 0.037 Uiso calc R 1 . .
C C7 0.49235(17) 0.02727(9) 0.2985(2) 0.0271(5) Uani d . 1 . .
C C8 0.63803(17) 0.07373(9) 0.2197(2) 0.0262(5) Uani d . 1 . .
C C16 0.65184(17) 0.11318(9) 0.3429(2) 0.0264(5) Uani d . 1 . .
C C9 0.68645(18) 0.07879(9) 0.1112(2) 0.0315(5) Uani d . 1 . .
H H9 0.6711 0.0498 0.0423 0.038 Uiso calc R 1 . .
C C10 0.76042(18) 0.12244(9) 0.0808(2) 0.0322(5) Uani d . 1 . .
C C11 0.7713(2) 0.13282(10) -0.0571(3) 0.0387(6) Uani d . 1 . .
H H11 0.7324 0.1111 -0.1273 0.046 Uiso calc R 1 . .
C C12 0.8380(2) 0.17431(12) -0.0929(3) 0.0465(7) Uani d . 1 . .
H H12 0.8439 0.1810 -0.1872 0.056 Uiso calc R 1 . .
C C13 0.8955(2) 0.20571(11) 0.0067(3) 0.0470(7) Uani d . 1 . .
H H13 0.9408 0.2343 -0.0183 0.056 Uiso calc R 1 . .
C C14 0.88711(19) 0.19542(11) 0.1434(3) 0.0428(6) Uani d . 1 . .
H H14 0.9270 0.2170 0.2127 0.051 Uiso calc R 1 . .
C C15 0.82074(18) 0.15368(10) 0.1811(3) 0.0364(5) Uani d . 1 . .
H H15 0.8167 0.1465 0.2758 0.044 Uiso calc R 1 . .
C C17 0.64069(19) 0.21258(9) 0.4258(2) 0.0318(5) Uani d . 1 . .
H H17A 0.6444 0.2512 0.3813 0.038 Uiso calc R 1 . .
H H17B 0.7063 0.2051 0.4806 0.038 Uiso calc R 1 . .
C C18 0.56340(18) 0.21567(9) 0.5223(2) 0.0285(5) Uani d . 1 . .
C C19 0.39926(17) 0.18566(9) 0.5699(2) 0.0261(5) Uani d . 1 . .
C C27 0.37569(17) 0.24722(9) 0.6110(2) 0.0263(5) Uani d . 1 . .
C C20 0.34466(17) 0.13843(9) 0.5897(2) 0.0273(5) Uani d . 1 . .
H H20 0.3688 0.1029 0.5565 0.033 Uiso calc R 1 . .
C C21 0.25360(18) 0.13316(9) 0.6546(2) 0.0289(5) Uani d . 1 . .
C C22 0.1872(2) 0.17864(10) 0.6733(3) 0.0399(6) Uani d . 1 . .
H H22 0.1994 0.2165 0.6398 0.048 Uiso calc R 1 . .
C C23 0.1050(2) 0.16924(12) 0.7394(3) 0.0480(7) Uani d . 1 . .
H H23 0.0611 0.2007 0.7510 0.058 Uiso calc R 1 . .
C C24 0.0850(2) 0.11438(12) 0.7896(3) 0.0448(6) Uani d . 1 . .
H H24 0.0287 0.1084 0.8367 0.054 Uiso calc R 1 . .
C C25 0.14818(19) 0.06867(11) 0.7701(2) 0.0373(6) Uani d . 1 . .
H H25 0.1353 0.0309 0.8038 0.045 Uiso calc R 1 . .
C C26 0.22985(17) 0.07764(9) 0.7019(2) 0.0302(5) Uani d . 1 . .
H H26 0.2712 0.0454 0.6865 0.036 Uiso calc R 1 . .
C C28 0.34691(18) 0.34526(9) 0.5243(2) 0.0283(5) Uani d . 1 . .
H H28A 0.3503 0.3533 0.6241 0.034 Uiso calc R 1 . .
H H28B 0.2796 0.3564 0.4800 0.034 Uiso calc R 1 . .
C C29 0.42374(18) 0.38177(9) 0.4653(2) 0.0283(5) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C5 O1 C1 . . 121.59(17) ?
C29 O8 H8 . . 109.5 ?
C5 N1 C6 . . 121.64(19) ?
C5 N1 H1 . . 119.2 ?
C6 N1 H1 . . 119.2 ?
C7 N2 C8 . . 124.78(18) ?
C7 N2 H2 . . 117.6 ?
C8 N2 H2 . . 117.6 ?
C16 N3 C17 . . 121.46(19) ?
C16 N3 H3 . . 119.3 ?
C17 N3 H3 . . 119.3 ?
C18 N4 C19 . . 123.23(18) ?
C18 N4 H4 . . 118.4 ?
C19 N4 H4 . . 118.4 ?
C27 N5 C28 . . 120.81(18) ?
C27 N5 H5 . . 119.6 ?
C28 N5 H5 . . 119.6 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
O1 C1 C2 . . 102.10(18) ?
O1 C1 C4 . . 110.1(2) ?
C2 C1 C4 . . 111.0(2) ?
O1 C1 C3 . . 110.02(19) ?
C2 C1 C3 . . 110.8(2) ?
C4 C1 C3 . . 112.4(2) ?
O2 C5 O1 . . 125.1(2) ?
O2 C5 N1 . . 123.5(2) ?
O1 C5 N1 . . 111.42(19) ?
N1 C6 C7 . . 111.97(18) ?
N1 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
N1 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
O3 C7 N2 . . 123.5(2) ?
O3 C7 C6 . . 121.6(2) ?
N2 C7 C6 . . 114.83(18) ?
C9 C8 N2 . . 120.41(19) ?
C9 C8 C16 . . 124.8(2) ?
N2 C8 C16 . . 114.67(18) y
O4 C16 N3 . . 123.1(2) ?
O4 C16 C8 . . 121.43(19) ?
N3 C16 C8 . . 115.48(18) ?
C8 C9 C10 . . 129.9(2) y
C8 C9 H9 . . 115.1 ?
C10 C9 H9 . . 115.1 ?
C15 C10 C11 . . 118.0(2) ?
C15 C10 C9 . . 124.0(2) ?
C11 C10 C9 . . 118.0(2) ?
C12 C11 C10 . . 120.9(2) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C13 C12 C11 . . 120.6(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.4(3) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 120.8(3) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C10 C15 C14 . . 120.3(2) ?
C10 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
N3 C17 C18 . . 115.72(19) ?
N3 C17 H17A . . 108.4 ?
C18 C17 H17A . . 108.4 ?
N3 C17 H17B . . 108.4 ?
C18 C17 H17B . . 108.4 ?
H17A C17 H17B . . 107.4 ?
O5 C18 N4 . . 121.9(2) ?
O5 C18 C17 . . 119.8(2) ?
N4 C18 C17 . . 118.27(19) ?
C20 C19 N4 . . 120.54(19) ?
C20 C19 C27 . . 125.2(2) ?
N4 C19 C27 . . 114.04(18) y
O6 C27 N5 . . 123.84(19) ?
O6 C27 C19 . . 123.15(18) ?
N5 C27 C19 . . 112.95(18) ?
C19 C20 C21 . . 129.9(2) y
C19 C20 H20 . . 115.1 ?
C21 C20 H20 . . 115.1 ?
C22 C21 C26 . . 116.9(2) ?
C22 C21 C20 . . 125.7(2) ?
C26 C21 C20 . . 117.3(2) ?
C23 C22 C21 . . 121.0(2) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 121.0(2) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
C25 C24 C23 . . 119.1(2) ?
C25 C24 H24 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
C26 C25 C24 . . 120.2(2) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C21 . . 121.8(2) ?
C25 C26 H26 . . 119.1 ?
C21 C26 H26 . . 119.1 ?
N5 C28 C29 . . 111.92(19) ?
N5 C28 H28A . . 109.2 ?
C29 C28 H28A . . 109.2 ?
N5 C28 H28B . . 109.2 ?
C29 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
O7 C29 O8 . . 120.0(2) ?
O7 C29 C28 . . 126.64(19) ?
O8 C29 C28 . . 113.32(19) ?
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
O1 C5 . 1.326(3) ?
O1 C1 . 1.479(3) ?
O2 C5 . 1.235(3) ?
O3 C7 . 1.226(2) ?
O4 C16 . 1.229(3) y
O5 C18 . 1.231(3) ?
O6 C27 . 1.228(3) y
O7 C29 . 1.189(3) ?
O8 C29 . 1.357(2) ?
O8 H8 . 0.8400 ?
N1 C5 . 1.342(3) ?
N1 C6 . 1.435(3) ?
N1 H1 . 0.8800 ?
N2 C7 . 1.342(3) ?
N2 C8 . 1.422(3) y
N2 H2 . 0.8800 ?
N3 C16 . 1.338(3) ?
N3 C17 . 1.447(3) ?
N3 H3 . 0.8800 ?
N4 C18 . 1.349(3) ?
N4 C19 . 1.408(3) y
N4 H4 . 0.8800 ?
N5 C27 . 1.339(3) ?
N5 C28 . 1.439(2) ?
N5 H5 . 0.8800 ?
C4 C1 . 1.511(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C3 C1 . 1.521(3) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C2 C1 . 1.510(4) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C6 C7 . 1.524(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 C9 . 1.324(3) y
C8 C16 . 1.500(3) y
C9 C10 . 1.472(3) y
C9 H9 . 0.9500 ?
C10 C15 . 1.392(3) ?
C10 C11 . 1.398(4) ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.371(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.379(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.394(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C17 C18 . 1.498(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C19 C20 . 1.338(3) y
C19 C27 . 1.512(3) y
C20 C21 . 1.462(3) y
C20 H20 . 0.9500 ?
C21 C22 . 1.403(3) ?
C21 C26 . 1.406(3) ?
C22 C23 . 1.374(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.389(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.380(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.377(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C28 C29 . 1.506(3) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
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
? ? ? ? ? ?
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
N4 H4 O3 . 0.88 2.07 2.867(2) 150
O8 H8 O2 4_566 0.84 1.76 2.602(3) 177
N2 H2 O8 2_645 0.88 2.12 2.926(2) 152
N1 H1 O4 3_656 0.88 1.93 2.782(2) 163
N5 H5 O6 4_565 0.88 2.01 2.886(3) 178
N3 H3 O5 4_565 0.88 1.99 2.721(2) 139
C2 H2C Cg1 . 0.98 2.87 3.851(4) 176
C28 H28B Cg1 4_565 0.99 2.81 3.647(3) 142
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
C5 O1 C1 C2 . . . . 179.9(2) ?
C5 O1 C1 C4 . . . . 62.0(3) ?
C5 O1 C1 C3 . . . . -62.4(3) ?
C1 O1 C5 O2 . . . . -1.6(3) ?
C1 O1 C5 N1 . . . . 179.64(19) y
C6 N1 C5 O2 . . . . 10.7(3) ?
C6 N1 C5 O1 . . . . -170.52(18) y
C5 N1 C6 C7 . . . . 62.2(3) ?
C8 N2 C7 O3 . . . . -5.0(3) ?
C8 N2 C7 C6 . . . . 176.33(19) y
N1 C6 C7 O3 . . . . 17.4(3) ?
N1 C6 C7 N2 . . . . -163.93(18) y
C7 N2 C8 C9 . . . . -151.2(2) ?
C7 N2 C8 C16 . . . . 33.2(3) y
C17 N3 C16 O4 . . . . 2.9(3) ?
C17 N3 C16 C8 . . . . -175.0(2) y
C9 C8 C16 O4 . . . . -112.9(3) ?
N2 C8 C16 O4 . . . . 62.5(3) ?
C9 C8 C16 N3 . . . . 65.0(3) ?
N2 C8 C16 N3 . . . . -119.6(2) y
N2 C8 C9 C10 . . . . -176.9(2) y
C16 C8 C9 C10 . . . . -1.8(4) ?
C8 C9 C10 C15 . . . . 25.4(4) y
C8 C9 C10 C11 . . . . -155.1(3) y
C15 C10 C11 C12 . . . . -1.9(4) ?
C9 C10 C11 C12 . . . . 178.5(2) ?
C10 C11 C12 C13 . . . . 0.6(4) ?
C11 C12 C13 C14 . . . . 0.5(4) ?
C12 C13 C14 C15 . . . . -0.2(4) ?
C11 C10 C15 C14 . . . . 2.2(3) ?
C9 C10 C15 C14 . . . . -178.3(2) ?
C13 C14 C15 C10 . . . . -1.2(4) ?
C16 N3 C17 C18 . . . . -83.2(3) y
C19 N4 C18 O5 . . . . 5.6(3) ?
C19 N4 C18 C17 . . . . -172.19(19) y
N3 C17 C18 O5 . . . . 176.9(2) ?
N3 C17 C18 N4 . . . . -5.3(3) y
C18 N4 C19 C20 . . . . -148.9(2) ?
C18 N4 C19 C27 . . . . 35.8(3) y
C28 N5 C27 O6 . . . . 7.8(4) ?
C28 N5 C27 C19 . . . . -174.9(2) y
C20 C19 C27 O6 . . . . 57.6(3) ?
N4 C19 C27 O6 . . . . -127.3(2) ?
C20 C19 C27 N5 . . . . -119.7(2) ?
N4 C19 C27 N5 . . . . 55.4(3) y
N4 C19 C20 C21 . . . . -176.0(2) ?
C27 C19 C20 C21 . . . . -1.2(4) ?
C19 C20 C21 C22 . . . . 20.7(4) ?
C19 C20 C21 C26 . . . . -159.7(2) ?
C26 C21 C22 C23 . . . . 2.2(4) ?
C20 C21 C22 C23 . . . . -178.1(2) ?
C21 C22 C23 C24 . . . . 0.0(4) ?
C22 C23 C24 C25 . . . . -1.2(4) ?
C23 C24 C25 C26 . . . . 0.1(4) ?
C24 C25 C26 C21 . . . . 2.2(4) ?
C22 C21 C26 C25 . . . . -3.3(3) ?
C20 C21 C26 C25 . . . . 177.0(2) ?
C27 N5 C28 C29 . . . . 122.3(2) y
N5 C28 C29 O7 . . . . 3.7(3) ?
N5 C28 C29 O8 . . . . -178.31(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654227
