#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:00:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178764 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101814.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_4101814
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            'C29 H51 N5 O8.17'
_chemical_formula_weight         600.41
_chemical_name_common            Boc-Pro-Aib-D-Val-Aib-D-Val-OMe
_chemical_name_systematic
; 
  t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl
-D-valyl-alpha-aminoisobutyryl-D-valyl-methyl ester
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.3645(14)
_cell_length_b                   24.3645(14)
_cell_length_c                   10.4875(14)
_cell_measurement_temperature    293(2)
_cell_volume                     5391.6(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1724
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29308
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.0087(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.803
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1272P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                1772
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9083978_si_007.cif
_cod_data_source_block           pudv5a
_cod_database_code               4101814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.9300(4) 0.7360(5) -0.4331(8) 0.083(2) Uani 1 1 d . . .
C2 C 0.9460(5) 0.6990(7) -0.3402(11) 0.127(4) Uani 1 1 d . . .
H2A H 0.9281 0.6984 -0.2585 0.190 Uiso 1 1 calc R . .
H2B H 0.9912 0.7186 -0.3325 0.190 Uiso 1 1 calc R . .
H2C H 0.9291 0.6563 -0.3705 0.190 Uiso 1 1 calc R . .
C3 C 0.9455(5) 0.8002(5) -0.3811(13) 0.126(4) Uani 1 1 d . . .
H3A H 0.9267 0.7950 -0.2984 0.188 Uiso 1 1 calc R . .
H3B H 0.9291 0.8195 -0.4377 0.188 Uiso 1 1 calc R . .
H3C H 0.9907 0.8268 -0.3743 0.188 Uiso 1 1 calc R . .
C4 C 0.9584(5) 0.7390(7) -0.5611(12) 0.146(5) Uani 1 1 d . . .
H4A H 0.9487 0.7639 -0.6178 0.219 Uiso 1 1 calc R . .
H4B H 0.9412 0.6970 -0.5948 0.219 Uiso 1 1 calc R . .
H4C H 1.0036 0.7582 -0.5529 0.219 Uiso 1 1 calc R . .
O O 0.8614(2) 0.6991(3) -0.4616(5) 0.0799(16) Uani 1 1 d . . .
C0' C 0.8167(4) 0.6810(4) -0.3707(7) 0.0603(19) Uani 1 1 d . . .
O0 O 0.8256(2) 0.7025(3) -0.2632(5) 0.0711(14) Uani 1 1 d . . .
N1 N 0.7607(3) 0.6376(3) -0.4153(5) 0.0577(15) Uani 1 1 d . . .
C1A C 0.7044(3) 0.6124(3) -0.3361(6) 0.0565(18) Uani 1 1 d . . .
H1A H 0.6929 0.6452 -0.3220 0.068 Uiso 1 1 calc R . .
C1' C 0.7131(3) 0.5885(3) -0.2102(7) 0.0550(18) Uani 1 1 d . . .
O1 O 0.7380(2) 0.5554(2) -0.2012(5) 0.0654(14) Uani 1 1 d . . .
C1B C 0.6539(4) 0.5593(4) -0.4205(8) 0.078(2) Uani 1 1 d . . .
H1B1 H 0.6293 0.5211 -0.3707 0.094 Uiso 1 1 calc R . .
H1B2 H 0.6253 0.5723 -0.4558 0.094 Uiso 1 1 calc R . .
C1G C 0.6856(5) 0.5485(7) -0.5168(13) 0.180(8) Uani 1 1 d . . .
H1G1 H 0.6611 0.5385 -0.5948 0.216 Uiso 1 1 calc R . .
H1G2 H 0.6901 0.5122 -0.4948 0.216 Uiso 1 1 calc R . .
C1D C 0.7493(4) 0.6045(4) -0.5382(8) 0.085(3) Uani 1 1 d . . .
H1D1 H 0.7808 0.5922 -0.5550 0.102 Uiso 1 1 calc R . .
H1D2 H 0.7489 0.6304 -0.6081 0.102 Uiso 1 1 calc R . .
N2 N 0.6902(3) 0.6049(3) -0.1076(5) 0.0540(14) Uani 1 1 d . . .
H2 H 0.6759 0.6304 -0.1197 0.065 Uiso 1 1 calc R . .
C2A C 0.6884(3) 0.5817(3) 0.0224(6) 0.0553(18) Uani 1 1 d . . .
C2' C 0.7539(3) 0.5992(3) 0.0683(6) 0.0469(16) Uani 1 1 d . . .
O2 O 0.7611(2) 0.5701(2) 0.1572(4) 0.0619(13) Uani 1 1 d . . .
C2B C 0.6466(4) 0.5090(4) 0.0275(9) 0.091(3) Uani 1 1 d . . .
H2B1 H 0.6046 0.4968 -0.0012 0.136 Uiso 1 1 calc R . .
H2B2 H 0.6447 0.4947 0.1135 0.136 Uiso 1 1 calc R . .
H2B3 H 0.6643 0.4901 -0.0268 0.136 Uiso 1 1 calc R . .
C2G C 0.6648(4) 0.6149(5) 0.1096(7) 0.095(3) Uani 1 1 d . . .
H2G1 H 0.6229 0.6047 0.0841 0.143 Uiso 1 1 calc R . .
H2G2 H 0.6927 0.6599 0.1042 0.143 Uiso 1 1 calc R . .
H2G3 H 0.6637 0.6012 0.1958 0.143 Uiso 1 1 calc R . .
N3 N 0.8041(3) 0.6495(3) 0.0170(5) 0.0529(14) Uani 1 1 d . . .
H3 H 0.7979 0.6698 -0.0431 0.063 Uiso 1 1 calc R . .
C3A C 0.8692(3) 0.6715(3) 0.0589(8) 0.0608(19) Uani 1 1 d . . .
H3A1 H 0.8685 0.6704 0.1524 0.073 Uiso 1 1 calc R . .
C3' C 0.8941(3) 0.6288(3) 0.0154(6) 0.0545(17) Uani 1 1 d . . .
O3 O 0.9461(2) 0.6377(2) 0.0533(5) 0.0724(15) Uani 1 1 d . . .
C3B C 0.9114(5) 0.7444(4) 0.0179(12) 0.108(4) Uani 1 1 d . . .
H3B1 H 0.9027 0.7482 -0.0719 0.129 Uiso 1 1 calc R . .
C3G C 0.8871(5) 0.7818(5) 0.1002(16) 0.155(6) Uani 1 1 d . . .
H3G1 H 0.8422 0.7636 0.0883 0.232 Uiso 1 1 calc R . .
H3G2 H 0.9083 0.8254 0.0740 0.232 Uiso 1 1 calc R . .
H3G3 H 0.8958 0.7793 0.1886 0.232 Uiso 1 1 calc R . .
C3D C 0.9784(5) 0.7718(5) 0.0329(16) 0.147(5) Uani 1 1 d . . .
H3D1 H 0.9929 0.7488 -0.0180 0.221 Uiso 1 1 calc R . .
H3D2 H 0.9880 0.7698 0.1209 0.221 Uiso 1 1 calc R . .
H3D3 H 0.9993 0.8153 0.0059 0.221 Uiso 1 1 calc R . .
N4 N 0.8554(2) 0.5785(2) -0.0563(5) 0.0503(13) Uani 1 1 d . . .
H4 H 0.8233 0.5780 -0.0917 0.060 Uiso 1 1 calc R . .
C4A C 0.8647(4) 0.5241(3) -0.0777(7) 0.0574(18) Uani 1 1 d . . .
C4' C 0.8689(4) 0.4954(4) 0.0502(7) 0.0629(19) Uani 1 1 d . . .
O4 O 0.8973(3) 0.4661(3) 0.0587(6) 0.096(2) Uani 1 1 d . . .
C4B C 0.9253(4) 0.5430(4) -0.1558(8) 0.085(3) Uani 1 1 d . . .
H4B1 H 0.9227 0.5605 -0.2361 0.128 Uiso 1 1 calc R . .
H4B2 H 0.9293 0.5063 -0.1704 0.128 Uiso 1 1 calc R . .
H4B3 H 0.9616 0.5741 -0.1095 0.128 Uiso 1 1 calc R . .
C4G C 0.8058(4) 0.4731(4) -0.1488(9) 0.084(2) Uani 1 1 d . . .
H4G1 H 0.8020 0.4897 -0.2293 0.125 Uiso 1 1 calc R . .
H4G2 H 0.7686 0.4614 -0.0985 0.125 Uiso 1 1 calc R . .
H4G3 H 0.8100 0.4365 -0.1629 0.125 Uiso 1 1 calc R . .
N5 N 0.8341(3) 0.4982(3) 0.1475(5) 0.0599(15) Uani 1 1 d . . .
H5 H 0.8133 0.5178 0.1370 0.072 Uiso 1 1 calc R . .
C5A C 0.8312(3) 0.4688(3) 0.2692(6) 0.0609(19) Uani 1 1 d . . .
H5A H 0.8323 0.4297 0.2544 0.073 Uiso 1 1 calc R . .
C5' C 0.8865(3) 0.5122(4) 0.3526(7) 0.0620(19) Uani 1 1 d . . .
O5 O 0.9017(3) 0.5656(3) 0.3755(7) 0.097(2) Uani 1 1 d . . .
C5B C 0.7684(4) 0.4521(4) 0.3407(7) 0.082(2) Uani 1 1 d . . .
H5B H 0.7680 0.4917 0.3535 0.098 Uiso 1 1 calc R . .
C5G C 0.7114(5) 0.4092(5) 0.2647(12) 0.129(4) Uani 1 1 d . . .
H5G1 H 0.6740 0.4012 0.3106 0.194 Uiso 1 1 calc R . .
H5G2 H 0.7106 0.3699 0.2500 0.194 Uiso 1 1 calc R . .
H5G3 H 0.7128 0.4288 0.1845 0.194 Uiso 1 1 calc R . .
C5D C 0.7671(5) 0.4249(8) 0.4710(11) 0.164(6) Uani 1 1 d . . .
H5D1 H 0.8044 0.4538 0.5176 0.246 Uiso 1 1 calc R . .
H5D2 H 0.7658 0.3850 0.4616 0.246 Uiso 1 1 calc R . .
H5D3 H 0.7301 0.4185 0.5165 0.246 Uiso 1 1 calc R . .
O1M O 0.9150(3) 0.4826(3) 0.4018(5) 0.0820(16) Uani 1 1 d . . .
C1M C 0.9669(4) 0.5181(5) 0.4902(9) 0.102(3) Uani 1 1 d . . .
H1M1 H 0.9835 0.4918 0.5189 0.153 Uiso 1 1 calc R . .
H1M2 H 0.9517 0.5311 0.5621 0.153 Uiso 1 1 calc R . .
H1M3 H 0.9998 0.5549 0.4481 0.153 Uiso 1 1 calc R . .
O1W O 0.999(4) 1.000(4) -0.300(7) 0.23(3) Uani 0.17 1 d P . .
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 C1 C4 101.7(8) . . ?
O C1 C2 108.6(7) . . ?
C4 C1 C2 111.0(9) . . ?
O C1 C3 108.8(7) . . ?
C4 C1 C3 113.7(9) . . ?
C2 C1 C3 112.3(9) . . ?
C0' O C1 122.6(6) . . ?
O0 C0' N1 124.1(7) . . ?
O0 C0' O 125.2(7) . . ?
N1 C0' O 110.7(7) . . ?
C0' N1 C1A 120.9(6) . . ?
C0' N1 C1D 125.6(6) . . ?
C1A N1 C1D 113.0(6) . . ?
N1 C1A C1' 112.4(6) . . ?
N1 C1A C1B 102.4(6) . . ?
C1' C1A C1B 112.8(6) . . ?
O1 C1' N2 122.7(6) . . ?
O1 C1' C1A 122.2(6) . . ?
N2 C1' C1A 115.1(6) . . ?
C1G C1B C1A 107.0(7) . . ?
C1B C1G C1D 111.3(9) . . ?
N1 C1D C1G 101.2(7) . . ?
C1' N2 C2A 124.0(5) . . ?
N2 C2A C2' 111.3(5) . . ?
N2 C2A C2G 107.6(5) . . ?
C2' C2A C2G 106.8(6) . . ?
N2 C2A C2B 110.4(6) . . ?
C2' C2A C2B 108.1(6) . . ?
C2G C2A C2B 112.6(7) . . ?
O2 C2' N3 120.1(6) . . ?
O2 C2' C2A 120.8(6) . . ?
N3 C2' C2A 119.0(6) . . ?
C2' N3 C3A 122.8(6) . . ?
N3 C3A C3' 113.1(5) . . ?
N3 C3A C3B 107.6(6) . . ?
C3' C3A C3B 115.1(6) . . ?
O3 C3' N4 122.1(7) . . ?
O3 C3' C3A 120.6(6) . . ?
N4 C3' C3A 117.1(6) . . ?
C3D C3B C3G 110.0(9) . . ?
C3D C3B C3A 116.0(8) . . ?
C3G C3B C3A 106.0(9) . . ?
C3' N4 C4A 123.6(6) . . ?
N4 C4A C4' 110.6(5) . . ?
N4 C4A C4B 111.6(6) . . ?
C4' C4A C4B 109.1(6) . . ?
N4 C4A C4G 107.3(6) . . ?
C4' C4A C4G 107.6(6) . . ?
C4B C4A C4G 110.5(6) . . ?
O4 C4' N5 121.8(7) . . ?
O4 C4' C4A 121.0(7) . . ?
N5 C4' C4A 116.8(6) . . ?
C4' N5 C5A 121.3(6) . . ?
N5 C5A C5' 111.0(6) . . ?
N5 C5A C5B 110.6(6) . . ?
C5' C5A C5B 108.7(6) . . ?
O5 C5' O1M 123.8(7) . . ?
O5 C5' C5A 124.4(7) . . ?
O1M C5' C5A 111.8(7) . . ?
C5G C5B C5A 112.0(8) . . ?
C5G C5B C5D 111.6(8) . . ?
C5A C5B C5D 110.6(8) . . ?
C5' O1M C1M 117.3(7) . . ?
O1W O1W O1W 179(3) 5_564 6_655 ?
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 O 1.480(10) . ?
C1 C4 1.495(13) . ?
C1 C2 1.506(13) . ?
C1 C3 1.515(14) . ?
O C0' 1.344(8) . ?
C0' O0 1.215(9) . ?
C0' N1 1.327(9) . ?
N1 C1A 1.451(9) . ?
N1 C1D 1.471(9) . ?
C1A C1' 1.501(10) . ?
C1A C1B 1.542(10) . ?
C1' O1 1.233(8) . ?
C1' N2 1.360(9) . ?
C1B C1G 1.376(13) . ?
C1G C1D 1.485(14) . ?
N2 C2A 1.468(8) . ?
C2A C2' 1.510(9) . ?
C2A C2G 1.512(10) . ?
C2A C2B 1.542(11) . ?
C2' O2 1.237(7) . ?
C2' N3 1.337(8) . ?
N3 C3A 1.464(8) . ?
C3A C3' 1.514(10) . ?
C3A C3B 1.605(12) . ?
C3' O3 1.239(8) . ?
C3' N4 1.342(8) . ?
C3B C3D 1.430(14) . ?
C3B C3G 1.572(14) . ?
N4 C4A 1.470(8) . ?
C4A C4' 1.539(10) . ?
C4A C4B 1.543(10) . ?
C4A C4G 1.542(11) . ?
C4' O4 1.221(8) . ?
C4' N5 1.350(9) . ?
N5 C5A 1.447(8) . ?
C5A C5' 1.509(10) . ?
C5A C5B 1.563(10) . ?
C5' O5 1.186(9) . ?
C5' O1M 1.328(9) . ?
C5B C5G 1.484(12) . ?
C5B C5D 1.512(13) . ?
O1M C1M 1.455(10) . ?
O1W O1W 1.7481(16) 5_564 ?
O1W O1W 1.7481(15) 6_655 ?
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
C4 C1 O C0' 175.6(9) . . . . ?
C2 C1 O C0' 58.5(10) . . . . ?
C3 C1 O C0' -64.1(10) . . . . ?
C1 O C0' O0 15.6(12) . . . . ?
C1 O C0' N1 -166.3(7) . . . . ?
O0 C0' N1 C1A 0.5(11) . . . . ?
O C0' N1 C1A -177.7(6) . . . . ?
O0 C0' N1 C1D -171.6(8) . . . . ?
O C0' N1 C1D 10.3(10) . . . . ?
C0' N1 C1A C1' -52.3(8) . . . . ?
C1D N1 C1A C1' 120.7(7) . . . . ?
C0' N1 C1A C1B -173.7(7) . . . . ?
C1D N1 C1A C1B -0.7(8) . . . . ?
N1 C1A C1' O1 -45.0(9) . . . . ?
C1B C1A C1' O1 70.2(9) . . . . ?
N1 C1A C1' N2 136.4(6) . . . . ?
C1B C1A C1' N2 -108.4(7) . . . . ?
N1 C1A C1B C1G 14.2(12) . . . . ?
C1' C1A C1B C1G -106.8(11) . . . . ?
C1A C1B C1G C1D -23.1(16) . . . . ?
C0' N1 C1D C1G 160.8(10) . . . . ?
C1A N1 C1D C1G -11.8(11) . . . . ?
C1B C1G C1D N1 21.6(15) . . . . ?
O1 C1' N2 C2A -4.5(10) . . . . ?
C1A C1' N2 C2A 174.1(6) . . . . ?
C1' N2 C2A C2' 58.9(8) . . . . ?
C1' N2 C2A C2G 175.5(7) . . . . ?
C1' N2 C2A C2B -61.2(8) . . . . ?
N2 C2A C2' O2 -159.5(6) . . . . ?
C2G C2A C2' O2 83.4(8) . . . . ?
C2B C2A C2' O2 -38.0(8) . . . . ?
N2 C2A C2' N3 25.0(8) . . . . ?
C2G C2A C2' N3 -92.2(7) . . . . ?
C2B C2A C2' N3 146.4(6) . . . . ?
O2 C2' N3 C3A 2.0(9) . . . . ?
C2A C2' N3 C3A 177.5(6) . . . . ?
C2' N3 C3A C3' 73.2(8) . . . . ?
C2' N3 C3A C3B -158.5(7) . . . . ?
N3 C3A C3' O3 -173.1(6) . . . . ?
C3B C3A C3' O3 62.7(9) . . . . ?
N3 C3A C3' N4 1.4(9) . . . . ?
C3B C3A C3' N4 -122.8(7) . . . . ?
N3 C3A C3B C3D -170.7(11) . . . . ?
C3' C3A C3B C3D -43.7(13) . . . . ?
N3 C3A C3B C3G 66.8(9) . . . . ?
C3' C3A C3B C3G -166.1(8) . . . . ?
O3 C3' N4 C4A 11.2(9) . . . . ?
C3A C3' N4 C4A -163.2(6) . . . . ?
C3' N4 C4A C4' 55.3(8) . . . . ?
C3' N4 C4A C4B -66.4(8) . . . . ?
C3' N4 C4A C4G 172.4(6) . . . . ?
N4 C4A C4' O4 -154.5(7) . . . . ?
C4B C4A C4' O4 -31.4(10) . . . . ?
C4G C4A C4' O4 88.6(9) . . . . ?
N4 C4A C4' N5 32.7(9) . . . . ?
C4B C4A C4' N5 155.8(7) . . . . ?
C4G C4A C4' N5 -84.2(8) . . . . ?
O4 C4' N5 C5A 2.9(12) . . . . ?
C4A C4' N5 C5A 175.7(6) . . . . ?
C4' N5 C5A C5' 84.5(8) . . . . ?
C4' N5 C5A C5B -154.8(7) . . . . ?
N5 C5A C5' O5 51.6(10) . . . . ?
C5B C5A C5' O5 -70.2(9) . . . . ?
N5 C5A C5' O1M -130.9(6) . . . . ?
C5B C5A C5' O1M 107.3(7) . . . . ?
N5 C5A C5B C5G 58.0(9) . . . . ?
C5' C5A C5B C5G -179.9(8) . . . . ?
N5 C5A C5B C5D -176.7(9) . . . . ?
C5' C5A C5B C5D -54.6(11) . . . . ?
O5 C5' O1M C1M 1.1(11) . . . . ?
C5A C5' O1M C1M -176.5(6) . . . . ?
