#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/18/4101811.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_4101811
loop_
_publ_author_name
'Upadhyayula S. Raghavender'
Kantharaju
'Subrayashastry Aravinda'
'Narayanaswamy Shamala'
'Padmanabhan Balaram'
_publ_section_title
;
 Hydrophobic Peptide Channels and Encapsulated Water Wires
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1075
_journal_page_last               1086
_journal_paper_doi               10.1021/ja9083978
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C27 H47 N5 O8'
_chemical_formula_weight         569.70
_chemical_name_common            Boc-Pro-Aib-D-Ala-Aib-D-Val-OMe
_chemical_name_systematic
; 
  t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl
-D-alanyl-alpha-aminoisobutyryl-D-valyl-methyl ester
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2528(12)
_cell_length_b                   15.7498(16)
_cell_length_c                   16.6866(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3220.2(5)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24728
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0865P)²+0.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3095
_reflns_number_total             3708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9083978_si_004.cif
_cod_data_source_block           puda5
_cod_database_code               4101811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8822(4) 0.7963(3) 0.0846(3) 0.1000(14) Uani 1 1 d . . .
H1A H 0.8792 0.8496 0.0567 0.150 Uiso 1 1 calc R . .
H1B H 0.8747 0.8060 0.1411 0.150 Uiso 1 1 calc R . .
H1C H 0.8240 0.7603 0.0664 0.150 Uiso 1 1 calc R . .
C2 C 0.9893(3) 0.75426(19) 0.06831(17) 0.0572(7) Uani 1 1 d . . .
C3 C 1.0000(4) 0.6706(2) 0.1105(2) 0.0800(11) Uani 1 1 d . . .
H3A H 1.0695 0.6459 0.0981 0.120 Uiso 1 1 calc R . .
H3B H 0.9428 0.6333 0.0931 0.120 Uiso 1 1 calc R . .
H3C H 0.9944 0.6792 0.1673 0.120 Uiso 1 1 calc R . .
C4 C 1.0836(4) 0.8108(3) 0.0905(2) 0.0936(14) Uani 1 1 d . . .
H4A H 1.1510 0.7820 0.0794 0.140 Uiso 1 1 calc R . .
H4B H 1.0799 0.8242 0.1466 0.140 Uiso 1 1 calc R . .
H4C H 1.0801 0.8622 0.0597 0.140 Uiso 1 1 calc R . .
O O 1.00595(19) 0.73954(15) -0.01805(12) 0.0679(6) Uani 1 1 d . . .
C0' C 0.9416(2) 0.6858(2) -0.05879(16) 0.0535(7) Uani 1 1 d . . .
O0 O 0.85285(16) 0.65958(15) -0.03747(13) 0.0658(6) Uani 1 1 d . . .
N1 N 0.9881(2) 0.66532(17) -0.12934(13) 0.0574(6) Uani 1 1 d . . .
C1A C 0.9320(2) 0.6071(2) -0.18290(16) 0.0584(7) Uani 1 1 d . . .
H1A1 H 0.8646 0.6333 -0.2024 0.070 Uiso 1 1 calc R . .
C1' C 0.9053(2) 0.52319(19) -0.13992(15) 0.0510(6) Uani 1 1 d . . .
O1 O 0.96382(18) 0.49258(15) -0.08825(12) 0.0670(6) Uani 1 1 d . . .
C1B C 1.0121(4) 0.5978(3) -0.2513(2) 0.0932(13) Uani 1 1 d . . .
H1B1 H 1.0173 0.5388 -0.2676 0.112 Uiso 1 1 calc R . .
H1B2 H 0.9887 0.6312 -0.2970 0.112 Uiso 1 1 calc R . .
C1G C 1.1150(4) 0.6271(4) -0.2229(3) 0.1130(17) Uani 1 1 d . . .
H1G1 H 1.1518 0.6585 -0.2649 0.136 Uiso 1 1 calc R . .
H1G2 H 1.1604 0.5790 -0.2084 0.136 Uiso 1 1 calc R . .
C1D C 1.0998(3) 0.6819(3) -0.1529(2) 0.0759(10) Uani 1 1 d . . .
H1D1 H 1.1502 0.6671 -0.1104 0.091 Uiso 1 1 calc R . .
H1D2 H 1.1099 0.7412 -0.1669 0.091 Uiso 1 1 calc R . .
N2 N 0.8120(2) 0.48818(15) -0.16514(13) 0.0535(6) Uani 1 1 d . . .
H2 H 0.7731 0.5160 -0.1991 0.064 Uiso 1 1 calc R . .
C2A C 0.7723(3) 0.40561(19) -0.13841(16) 0.0625(8) Uani 1 1 d . . .
C2' C 0.7510(2) 0.40388(18) -0.04799(16) 0.0531(6) Uani 1 1 d . . .
O2 O 0.7435(2) 0.33602(13) -0.01288(13) 0.0686(6) Uani 1 1 d . . .
C2B C 0.6605(4) 0.3915(3) -0.1788(2) 0.1047(17) Uani 1 1 d . . .
H2B1 H 0.6693 0.3921 -0.2359 0.157 Uiso 1 1 calc R . .
H2B2 H 0.6113 0.4359 -0.1630 0.157 Uiso 1 1 calc R . .
H2B3 H 0.6314 0.3376 -0.1624 0.157 Uiso 1 1 calc R . .
C2G C 0.8524(5) 0.3349(2) -0.1597(2) 0.1077(18) Uani 1 1 d . . .
H2G1 H 0.8664 0.3358 -0.2163 0.162 Uiso 1 1 calc R . .
H2G2 H 0.8217 0.2810 -0.1450 0.162 Uiso 1 1 calc R . .
H2G3 H 0.9195 0.3434 -0.1311 0.162 Uiso 1 1 calc R . .
N3 N 0.73626(19) 0.47861(15) -0.01044(12) 0.0502(5) Uani 1 1 d . . .
H3 H 0.7402 0.5253 -0.0370 0.060 Uiso 1 1 calc R . .
C3A C 0.7136(2) 0.48015(19) 0.07534(15) 0.0507(6) Uani 1 1 d . . .
H3A1 H 0.6554 0.4387 0.0849 0.061 Uiso 1 1 calc R . .
C3' C 0.8106(2) 0.45285(16) 0.12673(14) 0.0447(6) Uani 1 1 d . . .
O3 O 0.79579(18) 0.43842(14) 0.19783(11) 0.0596(5) Uani 1 1 d . . .
C3B C 0.6692(3) 0.5657(2) 0.10034(19) 0.0725(9) Uani 1 1 d . . .
H3B1 H 0.6084 0.5804 0.0667 0.109 Uiso 1 1 calc R . .
H3B2 H 0.7253 0.6079 0.0950 0.109 Uiso 1 1 calc R . .
H3B3 H 0.6456 0.5631 0.1552 0.109 Uiso 1 1 calc R . .
N4 N 0.90696(18) 0.44162(13) 0.09088(12) 0.0453(5) Uani 1 1 d . . .
H4 H 0.9152 0.4599 0.0427 0.054 Uiso 1 1 calc R . .
C4A C 0.9993(2) 0.39948(19) 0.13014(16) 0.0528(6) Uani 1 1 d . . .
C4' C 0.9651(2) 0.31072(17) 0.16056(15) 0.0491(6) Uani 1 1 d . . .
O4 O 1.0133(2) 0.27877(13) 0.21656(12) 0.0701(6) Uani 1 1 d . . .
C4B C 1.0450(3) 0.4517(2) 0.1993(2) 0.0737(9) Uani 1 1 d . . .
H4B1 H 0.9892 0.4603 0.2388 0.111 Uiso 1 1 calc R . .
H4B2 H 1.0695 0.5057 0.1796 0.111 Uiso 1 1 calc R . .
H4B3 H 1.1053 0.4220 0.2231 0.111 Uiso 1 1 calc R . .
C4G C 1.0867(3) 0.3849(3) 0.0659(2) 0.0848(11) Uani 1 1 d . . .
H4G1 H 1.0564 0.3520 0.0229 0.127 Uiso 1 1 calc R . .
H4G2 H 1.1472 0.3550 0.0890 0.127 Uiso 1 1 calc R . .
H4G3 H 1.1112 0.4386 0.0456 0.127 Uiso 1 1 calc R . .
N5 N 0.8881(2) 0.26967(15) 0.11911(14) 0.0570(6) Uani 1 1 d . . .
H5 H 0.8585 0.2944 0.0786 0.068 Uiso 1 1 calc R . .
C5A C 0.8529(3) 0.18488(18) 0.14036(19) 0.0587(7) Uani 1 1 d . . .
H5A H 0.9125 0.1566 0.1691 0.070 Uiso 1 1 calc R . .
C5' C 0.7548(3) 0.1898(2) 0.1954(2) 0.0736(9) Uani 1 1 d . . .
O5 O 0.6781(3) 0.2352(2) 0.1846(2) 0.1211(12) Uani 1 1 d . . .
C5B C 0.8264(3) 0.1329(2) 0.0646(2) 0.0772(10) Uani 1 1 d . . .
H5B H 0.7683 0.1628 0.0357 0.093 Uiso 1 1 calc R . .
C5G C 0.7827(5) 0.0448(2) 0.0868(3) 0.1099(17) Uani 1 1 d . . .
H5G1 H 0.7197 0.0508 0.1206 0.165 Uiso 1 1 calc R . .
H5G2 H 0.8381 0.0136 0.1148 0.165 Uiso 1 1 calc R . .
H5G3 H 0.7627 0.0147 0.0389 0.165 Uiso 1 1 calc R . .
C5D C 0.9239(5) 0.1284(4) 0.0098(3) 0.1250(19) Uani 1 1 d . . .
H5D1 H 0.9485 0.1849 -0.0023 0.187 Uiso 1 1 calc R . .
H5D2 H 0.9039 0.1000 -0.0389 0.187 Uiso 1 1 calc R . .
H5D3 H 0.9815 0.0976 0.0357 0.187 Uiso 1 1 calc R . .
O1M O 0.7632(2) 0.13773(17) 0.25688(17) 0.0903(8) Uani 1 1 d . . .
C1M C 0.6711(5) 0.1377(4) 0.3119(4) 0.141(2) Uani 1 1 d . . .
H1M1 H 0.6845 0.0979 0.3543 0.211 Uiso 1 1 calc R . .
H1M2 H 0.6061 0.1218 0.2835 0.211 Uiso 1 1 calc R . .
H1M3 H 0.6621 0.1935 0.3341 0.211 Uiso 1 1 calc R . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O C2 C1 111.6(3) . . ?
O C2 C3 108.0(3) . . ?
C1 C2 C3 112.4(3) . . ?
O C2 C4 103.2(3) . . ?
C1 C2 C4 111.5(3) . . ?
C3 C2 C4 109.7(3) . . ?
C0' O C2 120.9(2) . . ?
O0 C0' N1 123.5(3) . . ?
O0 C0' O 126.2(3) . . ?
N1 C0' O 110.2(2) . . ?
C0' N1 C1D 126.4(3) . . ?
C0' N1 C1A 119.3(2) . . ?
C1D N1 C1A 113.2(3) . . ?
N1 C1A C1B 102.7(2) . . ?
N1 C1A C1' 110.8(2) . . ?
C1B C1A C1' 114.0(3) . . ?
O1 C1' N2 124.2(3) . . ?
O1 C1' C1A 122.9(3) . . ?
N2 C1' C1A 112.9(2) . . ?
C1G C1B C1A 106.9(3) . . ?
C1B C1G C1D 110.1(4) . . ?
N1 C1D C1G 103.4(3) . . ?
C1' N2 C2A 123.8(3) . . ?
N2 C2A C2' 112.0(2) . . ?
N2 C2A C2G 111.4(3) . . ?
C2' C2A C2G 109.0(3) . . ?
N2 C2A C2B 106.9(3) . . ?
C2' C2A C2B 106.0(3) . . ?
C2G C2A C2B 111.4(3) . . ?
O2 C2' N3 122.1(2) . . ?
O2 C2' C2A 120.0(3) . . ?
N3 C2' C2A 117.8(2) . . ?
C2' N3 C3A 119.8(2) . . ?
N3 C3A C3' 113.5(2) . . ?
N3 C3A C3B 110.7(2) . . ?
C3' C3A C3B 112.1(3) . . ?
O3 C3' N4 122.8(2) . . ?
O3 C3' C3A 118.8(2) . . ?
N4 C3' C3A 118.3(2) . . ?
C3' N4 C4A 122.8(2) . . ?
N4 C4A C4G 107.1(2) . . ?
N4 C4A C4B 112.2(2) . . ?
C4G C4A C4B 110.7(3) . . ?
N4 C4A C4' 110.3(2) . . ?
C4G C4A C4' 106.5(3) . . ?
C4B C4A C4' 109.8(2) . . ?
O4 C4' N5 122.7(3) . . ?
O4 C4' C4A 119.8(3) . . ?
N5 C4' C4A 117.3(2) . . ?
C4' N5 C5A 122.0(2) . . ?
N5 C5A C5' 109.7(2) . . ?
N5 C5A C5B 110.6(3) . . ?
C5' C5A C5B 110.9(3) . . ?
O5 C5' O1M 123.4(4) . . ?
O5 C5' C5A 124.4(3) . . ?
O1M C5' C5A 112.2(3) . . ?
C5D C5B C5G 112.4(4) . . ?
C5D C5B C5A 110.8(3) . . ?
C5G C5B C5A 110.9(3) . . ?
C5' O1M C1M 115.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.494(5) . ?
C2 O 1.474(4) . ?
C2 C3 1.499(5) . ?
C2 C4 1.505(5) . ?
O C0' 1.341(3) . ?
C0' O0 1.217(3) . ?
C0' N1 1.347(4) . ?
N1 C1D 1.448(4) . ?
N1 C1A 1.453(4) . ?
C1A C1B 1.512(5) . ?
C1A C1' 1.539(4) . ?
C1' O1 1.221(3) . ?
C1' N2 1.337(4) . ?
C1B C1G 1.424(6) . ?
C1G C1D 1.463(6) . ?
N2 C2A 1.458(4) . ?
C2A C2' 1.532(4) . ?
C2A C2G 1.526(6) . ?
C2A C2B 1.543(5) . ?
C2' O2 1.222(3) . ?
C2' N3 1.345(4) . ?
N3 C3A 1.458(3) . ?
C3A C3' 1.527(4) . ?
C3A C3B 1.512(4) . ?
C3' O3 1.222(3) . ?
C3' N4 1.335(3) . ?
N4 C4A 1.466(3) . ?
C4A C4G 1.532(4) . ?
C4A C4B 1.524(4) . ?
C4A C4' 1.545(4) . ?
C4' O4 1.214(3) . ?
C4' N5 1.337(4) . ?
N5 C5A 1.447(4) . ?
C5A C5' 1.515(5) . ?
C5A C5B 1.541(5) . ?
C5' O5 1.194(4) . ?
C5' O1M 1.318(4) . ?
C5B C5D 1.506(7) . ?
C5B C5G 1.534(6) . ?
O1M C1M 1.454(6) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 O C0' -65.3(4) . . . . ?
C3 C2 O C0' 58.7(4) . . . . ?
C4 C2 O C0' 174.8(3) . . . . ?
C2 O C0' O0 17.5(5) . . . . ?
C2 O C0' N1 -163.8(3) . . . . ?
O0 C0' N1 C1D -168.8(3) . . . . ?
O C0' N1 C1D 12.5(5) . . . . ?
O0 C0' N1 C1A -1.7(5) . . . . ?
O C0' N1 C1A 179.6(3) . . . . ?
C0' N1 C1A C1B -177.2(3) . . . . ?
C1D N1 C1A C1B -8.5(4) . . . . ?
C0' N1 C1A C1' -55.1(4) . . . . ?
C1D N1 C1A C1' 113.6(3) . . . . ?
N1 C1A C1' O1 -33.3(4) . . . . ?
C1B C1A C1' O1 82.0(4) . . . . ?
N1 C1A C1' N2 146.7(3) . . . . ?
C1B C1A C1' N2 -98.1(3) . . . . ?
N1 C1A C1B C1G 17.1(5) . . . . ?
C1' C1A C1B C1G -102.8(4) . . . . ?
C1A C1B C1G C1D -20.3(6) . . . . ?
C0' N1 C1D C1G 164.7(4) . . . . ?
C1A N1 C1D C1G -3.0(4) . . . . ?
C1B C1G C1D N1 14.5(6) . . . . ?
O1 C1' N2 C2A -4.8(4) . . . . ?
C1A C1' N2 C2A 175.2(3) . . . . ?
C1' N2 C2A C2' 61.8(4) . . . . ?
C1' N2 C2A C2G -60.7(4) . . . . ?
C1' N2 C2A C2B 177.4(3) . . . . ?
N2 C2A C2' O2 -162.2(3) . . . . ?
C2G C2A C2' O2 -38.4(4) . . . . ?
C2B C2A C2' O2 81.6(4) . . . . ?
N2 C2A C2' N3 20.7(4) . . . . ?
C2G C2A C2' N3 144.5(3) . . . . ?
C2B C2A C2' N3 -95.5(3) . . . . ?
O2 C2' N3 C3A 1.7(4) . . . . ?
C2A C2' N3 C3A 178.8(3) . . . . ?
C2' N3 C3A C3' 68.9(3) . . . . ?
C2' N3 C3A C3B -164.1(3) . . . . ?
N3 C3A C3' O3 -168.2(3) . . . . ?
C3B C3A C3' O3 65.5(3) . . . . ?
N3 C3A C3' N4 8.5(4) . . . . ?
C3B C3A C3' N4 -117.9(3) . . . . ?
O3 C3' N4 C4A 9.2(4) . . . . ?
C3A C3' N4 C4A -167.3(2) . . . . ?
C3' N4 C4A C4G 170.2(3) . . . . ?
C3' N4 C4A C4B -68.1(3) . . . . ?
C3' N4 C4A C4' 54.7(3) . . . . ?
N4 C4A C4' O4 -154.4(3) . . . . ?
C4G C4A C4' O4 89.7(3) . . . . ?
C4B C4A C4' O4 -30.2(4) . . . . ?
N4 C4A C4' N5 30.7(3) . . . . ?
C4G C4A C4' N5 -85.2(3) . . . . ?
C4B C4A C4' N5 154.9(3) . . . . ?
O4 C4' N5 C5A 2.8(4) . . . . ?
C4A C4' N5 C5A 177.6(3) . . . . ?
C4' N5 C5A C5' 93.1(3) . . . . ?
C4' N5 C5A C5B -144.2(3) . . . . ?
N5 C5A C5' O5 45.5(5) . . . . ?
C5B C5A C5' O5 -77.0(5) . . . . ?
N5 C5A C5' O1M -134.8(3) . . . . ?
C5B C5A C5' O1M 102.7(3) . . . . ?
N5 C5A C5B C5D 57.8(4) . . . . ?
C5' C5A C5B C5D 179.7(3) . . . . ?
N5 C5A C5B C5G -176.6(3) . . . . ?
C5' C5A C5B C5G -54.7(4) . . . . ?
O5 C5' O1M C1M 0.7(6) . . . . ?
C5A C5' O1M C1M -179.0(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660071
