#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/25/2102581.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_2102581
loop_
_publ_author_name
'Doi, Mitsunobu'
'Kimura, Tooru'
'Ishida, Toshimasa'
'Kiso, Yoshiaki'
_publ_section_title
;Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor:
 methanol, acetone and dimethylsulfoxide solvated forms of
 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              433
_journal_page_last               437
_journal_paper_doi               10.1107/S0108768104013047
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C33 H41 N5 O6 S2, 2(C3 H6 O)'
_chemical_formula_sum            'C39 H53 N5 O8 S2'
_chemical_formula_weight         783.98
_chemical_name_common            knia
_chemical_name_systematic
;
 HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu diacetone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6395(7)
_cell_length_b                   13.2130(9)
_cell_length_c                   14.6921(10)
_cell_measurement_reflns_used    7940
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.6
_cell_volume                     2040.4(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPLUS (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS, SMART APEX area detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23703
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 23703
_diffrn_standards_interval_time  360
_diffrn_standards_number         498
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.218
_refine_ls_abs_structure_details 'Flack (1983), 4257 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                8718
_reflns_number_total             8940
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            og5001.cif
_cod_data_source_block           knia
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_type_symbol
N1_1 -0.07954(14) 0.10000(11) -0.09446(9) 0.0275(3) Uani d . 1 N
C2_1 0.04808(17) 0.11322(13) -0.06927(11) 0.0272(3) Uani d . 1 C
H1_1 0.1036 0.0734 -0.0994 0.033 Uiso calc R 1 H
C3_1 0.10117(15) 0.17999(12) -0.00352(10) 0.0222(3) Uani d . 1 C
H2_1 0.1910 0.1857 0.0115 0.027 Uiso calc R 1 H
C4_1 0.06700(13) 0.31126(11) 0.11277(9) 0.0178(3) Uani d . 1 C
C5_1 -0.01681(14) 0.36727(11) 0.15413(10) 0.0208(3) Uani d . 1 C
H3_1 0.0141 0.4145 0.2010 0.025 Uiso calc R 1 H
C6_1 -0.14906(15) 0.35463(12) 0.12695(11) 0.0240(3) Uani d . 1 C
H4_1 -0.2061 0.3943 0.1557 0.029 Uiso calc R 1 H
C7_1 -0.19713(14) 0.28687(12) 0.06038(11) 0.0246(3) Uani d . 1 C
H5_1 -0.2865 0.2790 0.0435 0.030 Uiso calc R 1 H
C8_1 -0.15456(15) 0.15623(12) -0.05261(10) 0.0253(3) Uani d . 1 C
H6_1 -0.2437 0.1480 -0.0701 0.030 Uiso calc R 1 H
C9_1 0.02067(13) 0.24054(10) 0.04196(9) 0.0178(3) Uani d . 1 C
C10_1 -0.11217(14) 0.22866(11) 0.01697(10) 0.0212(3) Uani d . 1 C
O11_1 0.19662(9) 0.31441(8) 0.13445(7) 0.0191(2) Uani d . 1 O
CA_1 0.25102(13) 0.39161(11) 0.19649(9) 0.0181(3) Uani d . 1 C
H7_1 0.2048 0.4557 0.1800 0.022 Uiso calc R 1 H
H8_1 0.3405 0.4020 0.1876 0.022 Uiso calc R 1 H
C_1 0.24864(12) 0.36996(10) 0.29779(9) 0.0152(3) Uani d . 1 C
O_1 0.29023(9) 0.43583(7) 0.35413(7) 0.0181(2) Uani d . 1 O
N_2 0.20124(11) 0.28116(8) 0.31976(8) 0.0154(2) Uani d . 1 N
H1_2 0.1769 0.2369 0.2758 0.018 Uiso calc R 1 H
CA_2 0.18856(12) 0.25546(10) 0.41489(9) 0.0148(2) Uani d . 1 C
H2_2 0.2494 0.2970 0.4584 0.018 Uiso calc R 1 H
CB_2 0.05287(13) 0.27241(10) 0.43412(10) 0.0170(3) Uani d . 1 C
H3_2 0.0493 0.2527 0.4987 0.020 Uiso calc R 1 H
H4_2 -0.0049 0.2267 0.3938 0.020 Uiso calc R 1 H
SG_2 -0.00638(3) 0.40015(3) 0.41691(2) 0.01922(7) Uani d . 1 S
CD_2 0.09446(14) 0.46548(12) 0.50841(11) 0.0252(3) Uani d . 1 C
H5_2 0.0718 0.5374 0.5071 0.038 Uiso calc R 1 H
H6_2 0.1836 0.4581 0.5000 0.038 Uiso calc R 1 H
H7_2 0.0827 0.4364 0.5679 0.038 Uiso calc R 1 H
C_2 0.22331(13) 0.14280(10) 0.42696(9) 0.0141(2) Uani d . 1 C
O_2 0.14129(9) 0.07678(7) 0.41379(7) 0.0209(2) Uani d . 1 O
N_3 0.34826(11) 0.12283(8) 0.44646(8) 0.0146(2) Uani d . 1 N
H1_3 0.4020 0.1703 0.4696 0.017 Uiso calc R 1 H
CB1_3 0.39420(12) 0.02170(10) 0.42900(9) 0.0141(2) Uani d . 1 C
H2_3 0.3409 -0.0046 0.3718 0.017 Uiso calc R 1 H
CG_3 0.53304(13) 0.02490(10) 0.41162(10) 0.0171(3) Uani d . 1 C
H3_3 0.5897 0.0331 0.4713 0.020 Uiso calc R 1 H
H4_3 0.5540 -0.0405 0.3847 0.020 Uiso calc R 1 H
CD_3 0.55882(13) 0.10933(11) 0.34799(10) 0.0171(3) Uani d . 1 C
CE1_3 0.47411(14) 0.12963(12) 0.26761(10) 0.0208(3) Uani d . 1 C
H5_3 0.4021 0.0872 0.2508 0.025 Uiso calc R 1 H
CZ1_3 0.49400(14) 0.21116(12) 0.21191(10) 0.0230(3) Uani d . 1 C
H6_3 0.4357 0.2242 0.1574 0.028 Uiso calc R 1 H
CH_3 0.59836(15) 0.27340(12) 0.23556(11) 0.0255(3) Uani d . 1 C
H7_3 0.6108 0.3299 0.1980 0.031 Uiso calc R 1 H
CZ2_3 0.68471(15) 0.25320(12) 0.31400(11) 0.0255(3) Uani d . 1 C
H8_3 0.7574 0.2951 0.3297 0.031 Uiso calc R 1 H
CE2_3 0.66517(14) 0.17135(12) 0.36998(10) 0.0211(3) Uani d . 1 C
H9_3 0.7249 0.1577 0.4236 0.025 Uiso calc R 1 H
CA_3 0.37700(12) -0.05090(10) 0.50885(9) 0.0142(2) Uani d . 1 C
H10_3 0.2863 -0.0483 0.5192 0.017 Uiso calc R 1 H
OB2_3 0.45618(9) -0.02476(7) 0.59132(6) 0.01685(19) Uani d . 1 O
H11_3 0.5337 -0.0482 0.5959 0.020 Uiso d . 1 H
C_3 0.40623(13) -0.15728(10) 0.47774(9) 0.0141(2) Uani d . 1 C
O_3 0.51155(9) -0.19462(7) 0.50290(7) 0.01760(19) Uani d . 1 O
N_4 0.31776(10) -0.20291(9) 0.41584(8) 0.0152(2) Uani d . 1 N
CA_4 0.35347(12) -0.29276(10) 0.36681(9) 0.0156(2) Uani d . 1 C
H1_4 0.3837 -0.3481 0.4113 0.019 Uiso calc R 1 H
CB_4 0.23433(13) -0.32591(11) 0.30136(10) 0.0206(3) Uani d . 1 C
H2_4 0.2327 -0.4004 0.2942 0.025 Uiso calc R 1 H
H3_4 0.2325 -0.2947 0.2399 0.025 Uiso calc R 1 H
SG_4 0.10020(3) -0.28365(3) 0.35318(3) 0.02303(8) Uani d . 1 S
CD_4 0.18687(13) -0.16853(11) 0.38751(11) 0.0201(3) Uani d . 1 C
H4_4 0.1814 -0.1204 0.3354 0.024 Uiso calc R 1 H
H5_4 0.1535 -0.1354 0.4393 0.024 Uiso calc R 1 H
C_4 0.45807(13) -0.26347(10) 0.31001(9) 0.0170(3) Uani d . 1 C
O_4 0.45038(10) -0.18324(8) 0.26728(7) 0.0236(2) Uani d . 1 O
N_5 0.54993(11) -0.33279(9) 0.31061(8) 0.0186(2) Uani d . 1 N
H1_5 0.5446 -0.3884 0.3428 0.022 Uiso calc R 1 H
CA_5 0.65993(14) -0.32226(12) 0.26080(10) 0.0231(3) Uani d . 1 C
CB1_5 0.73310(16) -0.22576(13) 0.29145(13) 0.0305(4) Uani d . 1 C
H2_5 0.7617 -0.2281 0.3581 0.046 Uiso calc R 1 H
H3_5 0.6775 -0.1670 0.2764 0.046 Uiso calc R 1 H
H4_5 0.8071 -0.2201 0.2595 0.046 Uiso calc R 1 H
CB2_5 0.74504(17) -0.41421(14) 0.28837(14) 0.0345(4) Uani d . 1 C
H5_5 0.6983 -0.4763 0.2685 0.052 Uiso calc R 1 H
H6_5 0.7700 -0.4152 0.3554 0.052 Uiso calc R 1 H
H7_5 0.8213 -0.4100 0.2588 0.052 Uiso calc R 1 H
CB3_5 0.61313(18) -0.32189(17) 0.15706(12) 0.0365(4) Uani d . 1 C
H8_5 0.5664 -0.3846 0.1395 0.055 Uiso calc R 1 H
H9_5 0.6862 -0.3171 0.1240 0.055 Uiso calc R 1 H
H10_5 0.5568 -0.2638 0.1411 0.055 Uiso calc R 1 H
O1_6 0.15523(11) 0.09130(9) 0.20515(8) 0.0285(2) Uani d . 1 O
C1_6 0.06108(17) 0.03804(12) 0.19271(10) 0.0273(3) Uani d . 1 C
C2_6 0.0623(2) -0.06264(15) 0.14552(14) 0.0458(5) Uani d . 1 C
H1_6 0.1469 -0.0750 0.1293 0.069 Uiso calc R 1 H
H2_6 -0.0010 -0.0625 0.0894 0.069 Uiso calc R 1 H
H3_6 0.0417 -0.1161 0.1870 0.069 Uiso calc R 1 H
C3_6 -0.06078(17) 0.07024(16) 0.22283(13) 0.0373(4) Uani d . 1 C
H4_6 -0.0492 0.1366 0.2528 0.056 Uiso calc R 1 H
H5_6 -0.0852 0.0206 0.2664 0.056 Uiso calc R 1 H
H6_6 -0.1277 0.0747 0.1690 0.056 Uiso calc R 1 H
C1_7 0.4861(2) 0.45162(16) -0.01770(13) 0.0423(5) Uani d . 1 C
C2_7 0.5968(2) 0.47560(18) -0.06442(15) 0.0525(6) Uani d . 1 C
H1_7 0.6757 0.4587 -0.0235 0.079 Uiso calc R 1 H
H2_7 0.5963 0.5479 -0.0793 0.079 Uiso calc R 1 H
H3_7 0.5913 0.4360 -0.1213 0.079 Uiso calc R 1 H
O1_7 0.50005(16) 0.41811(17) 0.05945(11) 0.0640(5) Uani d . 1 O
C3_7 0.3584(3) 0.4725(2) -0.0710(2) 0.0744(9) Uani d . 1 C
H4_7 0.2928 0.4542 -0.0340 0.112 Uiso calc R 1 H
H5_7 0.3468 0.4325 -0.1279 0.112 Uiso calc R 1 H
H6_7 0.3514 0.5447 -0.0864 0.112 Uiso calc R 1 H
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'
S S 0.1246 0.1234 '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
C8_1 N1_1 C2_1 117.00(10)
N1_1 C2_1 C3_1 124.1(2)
N1_1 C2_1 H1_1 117.9
C3_1 C2_1 H1_1 117.9
C2_1 C3_1 C9_1 119.10(10)
C2_1 C3_1 H2_1 120.5
C9_1 C3_1 H2_1 120.5
O11_1 C4_1 C5_1 125.60(10)
O11_1 C4_1 C9_1 114.30(10)
C5_1 C4_1 C9_1 120.10(10)
C4_1 C5_1 C6_1 119.90(10)
C4_1 C5_1 H3_1 120.0
C6_1 C5_1 H3_1 120.0
C7_1 C6_1 C5_1 121.80(10)
C7_1 C6_1 H4_1 119.1
C5_1 C6_1 H4_1 119.1
C6_1 C7_1 C10_1 119.10(10)
C6_1 C7_1 H5_1 120.5
C10_1 C7_1 H5_1 120.5
N1_1 C8_1 C10_1 124.80(10)
N1_1 C8_1 H6_1 117.6
C10_1 C8_1 H6_1 117.6
C10_1 C9_1 C3_1 118.00(10)
C10_1 C9_1 C4_1 118.70(10)
C3_1 C9_1 C4_1 123.30(10)
C7_1 C10_1 C9_1 120.50(10)
C7_1 C10_1 C8_1 122.50(10)
C9_1 C10_1 C8_1 117.00(10)
C4_1 O11_1 CA_1 117.70(10)
O11_1 CA_1 C_1 115.10(10)
O11_1 CA_1 H7_1 108.5
C_1 CA_1 H7_1 108.5
O11_1 CA_1 H8_1 108.5
C_1 CA_1 H8_1 108.5
H7_1 CA_1 H8_1 107.5
O_1 C_1 N_2 124.50(10)
O_1 C_1 CA_1 117.70(10)
N_2 C_1 CA_1 117.80(10)
C_1 N_2 CA_2 121.90(10)
C_1 N_2 H1_2 119.1
CA_2 N_2 H1_2 119.1
N_2 CA_2 CB_2 111.80(10)
N_2 CA_2 C_2 106.20(10)
CB_2 CA_2 C_2 109.70(10)
N_2 CA_2 H2_2 109.7
CB_2 CA_2 H2_2 109.7
C_2 CA_2 H2_2 109.7
CA_2 CB_2 SG_2 115.46(9)
CA_2 CB_2 H3_2 108.4
SG_2 CB_2 H3_2 108.4
CA_2 CB_2 H4_2 108.4
SG_2 CB_2 H4_2 108.4
H3_2 CB_2 H4_2 107.5
CD_2 SG_2 CB_2 100.86(7)
SG_2 CD_2 H5_2 109.5
SG_2 CD_2 H6_2 109.5
H5_2 CD_2 H6_2 109.5
SG_2 CD_2 H7_2 109.5
H5_2 CD_2 H7_2 109.5
H6_2 CD_2 H7_2 109.5
O_2 C_2 N_3 123.40(10)
O_2 C_2 CA_2 121.20(10)
N_3 C_2 CA_2 115.30(10)
C_2 N_3 CB1_3 119.40(10)
C_2 N_3 H1_3 120.3
CB1_3 N_3 H1_3 120.3
N_3 CB1_3 CG_3 111.10(10)
N_3 CB1_3 CA_3 110.60(10)
CG_3 CB1_3 CA_3 111.90(10)
N_3 CB1_3 H2_3 107.7
CG_3 CB1_3 H2_3 107.7
CA_3 CB1_3 H2_3 107.7
CD_3 CG_3 CB1_3 113.30(10)
CD_3 CG_3 H3_3 108.9
CB1_3 CG_3 H3_3 108.9
CD_3 CG_3 H4_3 108.9
CB1_3 CG_3 H4_3 108.9
H3_3 CG_3 H4_3 107.7
CE2_3 CD_3 CE1_3 118.50(10)
CE2_3 CD_3 CG_3 120.70(10)
CE1_3 CD_3 CG_3 120.70(10)
CZ1_3 CE1_3 CD_3 120.70(10)
CZ1_3 CE1_3 H5_3 119.7
CD_3 CE1_3 H5_3 119.7
CH_3 CZ1_3 CE1_3 120.20(10)
CH_3 CZ1_3 H6_3 119.9
CE1_3 CZ1_3 H6_3 119.9
CZ1_3 CH_3 CZ2_3 119.90(10)
CZ1_3 CH_3 H7_3 120.1
CZ2_3 CH_3 H7_3 120.1
CH_3 CZ2_3 CE2_3 120.00(10)
CH_3 CZ2_3 H8_3 120.0
CE2_3 CZ2_3 H8_3 120.0
CZ2_3 CE2_3 CD_3 120.60(10)
CZ2_3 CE2_3 H9_3 119.7
CD_3 CE2_3 H9_3 119.7
OB2_3 CA_3 C_3 111.20(10)
OB2_3 CA_3 CB1_3 112.00(10)
C_3 CA_3 CB1_3 106.90(10)
OB2_3 CA_3 H10_3 108.9
C_3 CA_3 H10_3 108.9
CB1_3 CA_3 H10_3 108.9
CA_3 OB2_3 H11_3 114.3
O_3 C_3 N_4 122.20(10)
O_3 C_3 CA_3 120.00(10)
N_4 C_3 CA_3 117.50(10)
C_3 N_4 CD_4 126.00(10)
C_3 N_4 CA_4 119.10(10)
CD_4 N_4 CA_4 114.80(10)
N_4 CA_4 CB_4 106.70(10)
N_4 CA_4 C_4 109.00(10)
CB_4 CA_4 C_4 109.20(10)
N_4 CA_4 H1_4 110.6
CB_4 CA_4 H1_4 110.6
C_4 CA_4 H1_4 110.6
CA_4 CB_4 SG_4 106.10(10)
CA_4 CB_4 H2_4 110.5
SG_4 CB_4 H2_4 110.5
CA_4 CB_4 H3_4 110.5
SG_4 CB_4 H3_4 110.5
H2_4 CB_4 H3_4 108.7
CB_4 SG_4 CD_4 88.60(7)
N_4 CD_4 SG_4 103.87(9)
N_4 CD_4 H4_4 111.0
SG_4 CD_4 H4_4 111.0
N_4 CD_4 H5_4 111.0
SG_4 CD_4 H5_4 111.0
H4_4 CD_4 H5_4 109.0
O_4 C_4 N_5 125.80(10)
O_4 C_4 CA_4 119.80(10)
N_5 C_4 CA_4 114.40(10)
C_4 N_5 CA_5 124.40(10)
C_4 N_5 H1_5 117.8
CA_5 N_5 H1_5 117.8
N_5 CA_5 CB1_5 109.80(10)
N_5 CA_5 CB3_5 109.50(10)
CB1_5 CA_5 CB3_5 111.40(10)
N_5 CA_5 CB2_5 106.00(10)
CB1_5 CA_5 CB2_5 109.40(10)
CB3_5 CA_5 CB2_5 110.7(2)
CA_5 CB1_5 H2_5 109.5
CA_5 CB1_5 H3_5 109.5
H2_5 CB1_5 H3_5 109.5
CA_5 CB1_5 H4_5 109.5
H2_5 CB1_5 H4_5 109.5
H3_5 CB1_5 H4_5 109.5
CA_5 CB2_5 H5_5 109.5
CA_5 CB2_5 H6_5 109.5
H5_5 CB2_5 H6_5 109.5
CA_5 CB2_5 H7_5 109.5
H5_5 CB2_5 H7_5 109.5
H6_5 CB2_5 H7_5 109.5
CA_5 CB3_5 H8_5 109.5
CA_5 CB3_5 H9_5 109.5
H8_5 CB3_5 H9_5 109.5
CA_5 CB3_5 H10_5 109.5
H8_5 CB3_5 H10_5 109.5
H9_5 CB3_5 H10_5 109.5
O1_6 C1_6 C3_6 121.6(2)
O1_6 C1_6 C2_6 121.1(2)
C3_6 C1_6 C2_6 117.3(2)
C1_6 C2_6 H1_6 109.5
C1_6 C2_6 H2_6 109.5
H1_6 C2_6 H2_6 109.5
C1_6 C2_6 H3_6 109.5
H1_6 C2_6 H3_6 109.5
H2_6 C2_6 H3_6 109.5
C1_6 C3_6 H4_6 109.5
C1_6 C3_6 H5_6 109.5
H4_6 C3_6 H5_6 109.5
C1_6 C3_6 H6_6 109.5
H4_6 C3_6 H6_6 109.5
H5_6 C3_6 H6_6 109.5
O1_7 C1_7 C3_7 122.3(2)
O1_7 C1_7 C2_7 121.5(2)
C3_7 C1_7 C2_7 116.2(2)
C1_7 C2_7 H1_7 109.5
C1_7 C2_7 H2_7 109.5
H1_7 C2_7 H2_7 109.5
C1_7 C2_7 H3_7 109.5
H1_7 C2_7 H3_7 109.5
H2_7 C2_7 H3_7 109.5
C1_7 C3_7 H4_7 109.5
C1_7 C3_7 H5_7 109.5
H4_7 C3_7 H5_7 109.5
C1_7 C3_7 H6_7 109.5
H4_7 C3_7 H6_7 109.5
H5_7 C3_7 H6_7 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1_1 C8_1 1.311(2)
N1_1 C2_1 1.362(2)
C2_1 C3_1 1.364(2)
C2_1 H1_1 0.9500
C3_1 C9_1 1.413(2)
C3_1 H2_1 0.9500
C4_1 O11_1 1.367(2)
C4_1 C5_1 1.371(2)
C4_1 C9_1 1.428(2)
C5_1 C6_1 1.412(2)
C5_1 H3_1 0.9500
C6_1 C7_1 1.365(2)
C6_1 H4_1 0.9500
C7_1 C10_1 1.412(2)
C7_1 H5_1 0.9500
C8_1 C10_1 1.422(2)
C8_1 H6_1 0.9500
C9_1 C10_1 1.413(2)
O11_1 CA_1 1.429(2)
CA_1 C_1 1.520(2)
CA_1 H7_1 0.9900
CA_1 H8_1 0.9900
C_1 O_1 1.235(2)
C_1 N_2 1.336(2)
N_2 CA_2 1.465(2)
N_2 H1_2 0.8800
CA_2 CB_2 1.530(2)
CA_2 C_2 1.538(2)
CA_2 H2_2 1.0000
CB_2 SG_2 1.8060(10)
CB_2 H3_2 0.9900
CB_2 H4_2 0.9900
SG_2 CD_2 1.804(2)
CD_2 H5_2 0.9800
CD_2 H6_2 0.9800
CD_2 H7_2 0.9800
C_2 O_2 1.228(2)
C_2 N_3 1.342(2)
N_3 CB1_3 1.459(2)
N_3 H1_3 0.8800
CB1_3 CG_3 1.538(2)
CB1_3 CA_3 1.548(2)
CB1_3 H2_3 1.0000
CG_3 CD_3 1.508(2)
CG_3 H3_3 0.9900
CG_3 H4_3 0.9900
CD_3 CE2_3 1.394(2)
CD_3 CE1_3 1.396(2)
CE1_3 CZ1_3 1.389(2)
CE1_3 H5_3 0.9500
CZ1_3 CH_3 1.382(2)
CZ1_3 H6_3 0.9500
CH_3 CZ2_3 1.384(2)
CH_3 H7_3 0.9500
CZ2_3 CE2_3 1.394(2)
CZ2_3 H8_3 0.9500
CE2_3 H9_3 0.9500
CA_3 OB2_3 1.407(2)
CA_3 C_3 1.525(2)
CA_3 H10_3 1.0000
OB2_3 H11_3 0.874
C_3 O_3 1.228(2)
C_3 N_4 1.346(2)
N_4 CD_4 1.463(2)
N_4 CA_4 1.469(2)
CA_4 CB_4 1.531(2)
CA_4 C_4 1.541(2)
CA_4 H1_4 1.0000
CB_4 SG_4 1.807(2)
CB_4 H2_4 0.9900
CB_4 H3_4 0.9900
SG_4 CD_4 1.810(2)
CD_4 H4_4 0.9900
CD_4 H5_4 0.9900
C_4 O_4 1.228(2)
C_4 N_5 1.339(2)
N_5 CA_5 1.480(2)
N_5 H1_5 0.8800
CA_5 CB1_5 1.525(2)
CA_5 CB3_5 1.528(2)
CA_5 CB2_5 1.532(2)
CB1_5 H2_5 0.9800
CB1_5 H3_5 0.9800
CB1_5 H4_5 0.9800
CB2_5 H5_5 0.9800
CB2_5 H6_5 0.9800
CB2_5 H7_5 0.9800
CB3_5 H8_5 0.9800
CB3_5 H9_5 0.9800
CB3_5 H10_5 0.9800
O1_6 C1_6 1.215(2)
C1_6 C3_6 1.495(3)
C1_6 C2_6 1.501(2)
C2_6 H1_6 0.9800
C2_6 H2_6 0.9800
C2_6 H3_6 0.9800
C3_6 H4_6 0.9800
C3_6 H5_6 0.9800
C3_6 H6_6 0.9800
C1_7 O1_7 1.204(3)
C1_7 C3_7 1.485(3)
C1_7 C2_7 1.487(3)
C2_7 H1_7 0.9800
C2_7 H2_7 0.9800
C2_7 H3_7 0.9800
C3_7 H4_7 0.9800
C3_7 H5_7 0.9800
C3_7 H6_7 0.9800
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
C8_1 N1_1 C2_1 C3_1 0.5(2)
N1_1 C2_1 C3_1 C9_1 -0.4(2)
O11_1 C4_1 C5_1 C6_1 -178.20(10)
C9_1 C4_1 C5_1 C6_1 0.3(2)
C4_1 C5_1 C6_1 C7_1 0.6(2)
C5_1 C6_1 C7_1 C10_1 -0.7(2)
C2_1 N1_1 C8_1 C10_1 -0.5(2)
C2_1 C3_1 C9_1 C10_1 0.1(2)
C2_1 C3_1 C9_1 C4_1 178.90(10)
O11_1 C4_1 C9_1 C10_1 177.60(10)
C5_1 C4_1 C9_1 C10_1 -1.0(2)
O11_1 C4_1 C9_1 C3_1 -1.2(2)
C5_1 C4_1 C9_1 C3_1 -179.80(10)
C6_1 C7_1 C10_1 C9_1 -0.1(2)
C6_1 C7_1 C10_1 C8_1 179.70(10)
C3_1 C9_1 C10_1 C7_1 179.80(10)
C4_1 C9_1 C10_1 C7_1 1.0(2)
C3_1 C9_1 C10_1 C8_1 -0.1(2)
C4_1 C9_1 C10_1 C8_1 -178.90(10)
N1_1 C8_1 C10_1 C7_1 -179.6(2)
N1_1 C8_1 C10_1 C9_1 0.3(2)
C5_1 C4_1 O11_1 CA_1 -8.9(2)
C9_1 C4_1 O11_1 CA_1 172.60(10)
C4_1 O11_1 CA_1 C_1 79.70(10)
O11_1 CA_1 C_1 O_1 -177.40(10)
O11_1 CA_1 C_1 N_2 2.3(2)
O_1 C_1 N_2 CA_2 3.0(2)
CA_1 C_1 N_2 CA_2 -176.70(10)
C_1 N_2 CA_2 CB_2 98.90(10)
C_1 N_2 CA_2 C_2 -141.50(10)
N_2 CA_2 CB_2 SG_2 -59.30(10)
C_2 CA_2 CB_2 SG_2 -176.79(9)
CA_2 CB_2 SG_2 CD_2 -67.30(10)
N_2 CA_2 C_2 O_2 -92.70(10)
CB_2 CA_2 C_2 O_2 28.3(2)
N_2 CA_2 C_2 N_3 83.10(10)
CB_2 CA_2 C_2 N_3 -155.90(10)
O_2 C_2 N_3 CB1_3 16.2(2)
CA_2 C_2 N_3 CB1_3 -159.50(10)
C_2 N_3 CB1_3 CG_3 153.50(10)
C_2 N_3 CB1_3 CA_3 -81.60(10)
N_3 CB1_3 CG_3 CD_3 -44.3(2)
CA_3 CB1_3 CG_3 CD_3 -168.50(10)
CB1_3 CG_3 CD_3 CE2_3 133.30(10)
CB1_3 CG_3 CD_3 CE1_3 -44.1(2)
CE2_3 CD_3 CE1_3 CZ1_3 -1.4(2)
CG_3 CD_3 CE1_3 CZ1_3 176.10(10)
CD_3 CE1_3 CZ1_3 CH_3 0.0(2)
CE1_3 CZ1_3 CH_3 CZ2_3 1.3(2)
CZ1_3 CH_3 CZ2_3 CE2_3 -1.2(2)
CH_3 CZ2_3 CE2_3 CD_3 -0.2(2)
CE1_3 CD_3 CE2_3 CZ2_3 1.5(2)
CG_3 CD_3 CE2_3 CZ2_3 -176.00(10)
N_3 CB1_3 CA_3 OB2_3 -67.20(10)
CG_3 CB1_3 CA_3 OB2_3 57.30(10)
N_3 CB1_3 CA_3 C_3 170.80(10)
CG_3 CB1_3 CA_3 C_3 -64.80(10)
OB2_3 CA_3 C_3 O_3 -24.1(2)
CB1_3 CA_3 C_3 O_3 98.50(10)
OB2_3 CA_3 C_3 N_4 162.20(10)
CB1_3 CA_3 C_3 N_4 -75.30(10)
O_3 C_3 N_4 CD_4 174.70(10)
CA_3 C_3 N_4 CD_4 -11.8(2)
O_3 C_3 N_4 CA_4 -8.9(2)
CA_3 C_3 N_4 CA_4 164.70(10)
C_3 N_4 CA_4 CB_4 -179.40(10)
CD_4 N_4 CA_4 CB_4 -2.5(2)
C_3 N_4 CA_4 C_4 -61.5(2)
CD_4 N_4 CA_4 C_4 115.30(10)
N_4 CA_4 CB_4 SG_4 -27.30(10)
C_4 CA_4 CB_4 SG_4 -145.04(9)
CA_4 CB_4 SG_4 CD_4 39.10(10)
C_3 N_4 CD_4 SG_4 -152.60(10)
CA_4 N_4 CD_4 SG_4 30.80(10)
CB_4 SG_4 CD_4 N_4 -39.40(10)
N_4 CA_4 C_4 O_4 -41.9(2)
CB_4 CA_4 C_4 O_4 74.4(2)
N_4 CA_4 C_4 N_5 140.00(10)
CB_4 CA_4 C_4 N_5 -103.80(10)
O_4 C_4 N_5 CA_5 1.5(2)
CA_4 C_4 N_5 CA_5 179.60(10)
C_4 N_5 CA_5 CB1_5 57.0(2)
C_4 N_5 CA_5 CB3_5 -65.6(2)
C_4 N_5 CA_5 CB2_5 175.00(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21188212
