#------------------------------------------------------------------------------ #$Date: 2017-10-13 12:42:48 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201982 $ #$URL: svn://www.crystallography.net/cod/cif/4/11/64/4116414.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_4116414 loop_ _publ_author_name 'M. Dhanasekaran' 'F. Fabiola' 'V. Pattabhi' 'S. Durani' _publ_section_title ; A Rationally Designed Turn-Helix Peptide ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 5575 _journal_page_last 5576 _journal_paper_doi 10.1021/ja984237v _journal_volume 121 _journal_year 1999 _chemical_formula_sum 'C33 H74 N9 O12' _chemical_formula_weight 789.01 _chemical_name_systematic ; ? ; _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00(1) _cell_angle_beta 117.10(1) _cell_angle_gamma 90.00(1) _cell_formula_units_Z 4 _cell_length_a 28.074(5) _cell_length_b 11.287(1) _cell_length_c 23.654(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 1 _cell_volume 6672.4(17) _computing_cell_refinement 'SDP (Frenz, 1978)' _computing_data_collection ; Enraf-Nonius CAD-4 Software (Enraf-Nonius, 1989) ; _computing_data_reduction 'XCAD4-PC (Enraf-Nonius, 1994)' _computing_molecular_graphics 'Biosym (Biosym Technologies)' _computing_publication_material 'PARST (Nardelli, 1983)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \W/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuKa _diffrn_radiation_wavelength 1.54180 _diffrn_reflns_av_R_equivalents 0.1200 _diffrn_reflns_av_sigmaI/netI 0.0941 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 5256 _diffrn_reflns_theta_max 69.91 _diffrn_reflns_theta_min 2.10 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_interval_time '60 min' _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.493 _exptl_absorpt_correction_T_max 0.9997 _exptl_absorpt_correction_T_min 0.9153 _exptl_absorpt_correction_type 'empirical(Parkin, Moezzi & Hope, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.785 _exptl_crystal_density_method 'Not measured' _exptl_crystal_description 'prism shaped' _exptl_crystal_F_000 1724 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.305 _refine_diff_density_min -0.191 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.136 _refine_ls_goodness_of_fit_obs 1.076 _refine_ls_hydrogen_treatment Isotropic _refine_ls_matrix_type full _refine_ls_number_parameters 836 _refine_ls_number_reflns 4757 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.743 _refine_ls_restrained_S_obs 1.075 _refine_ls_R_factor_all 0.1793 _refine_ls_R_factor_obs 0.0988 _refine_ls_shift/esd_max 3.558 _refine_ls_shift/esd_mean 0.142 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[s^2^(Fo^2^)+( 0.1483P)^2^+8.1900P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.4641 _refine_ls_wR_factor_obs 0.2496 _reflns_number_observed 3437 _reflns_number_total 4967 _reflns_observed_criterion >2sigma(I) _cod_data_source_file ja984237v.cif _cod_data_source_block octa _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+( 0.1483P)^2^+8.1900P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1483P)^2^+8.1900P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 6672(3) _cod_database_code 4116414 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.241(42) 0.164(42) 0.196(31) 0.048(31) -0.061(30) -0.030(35) C2 0.857(267) 0.056(53) 1.356(434) 0.006(103) 0.885(322) -0.044(85) C3 0.475(112) 0.246(87) 0.420(92) -0.026(74) 0.283(91) 0.154(87) C4 0.218(35) 0.152(39) 0.148(24) 0.027(25) 0.045(25) 0.046(34) O5 0.189(17) 0.190(25) 0.120(10) 0.050(13) 0.029(11) 0.073(18) C6 0.100(13) 0.097(23) 0.133(17) -0.010(14) 0.032(11) 0.041(13) O7 0.195(16) 0.164(21) 0.083(8) -0.011(10) 0.048(10) 0.034(15) N1 0.098(9) 0.117(18) 0.113(10) 0.033(11) 0.020(8) 0.049(11) C1A 0.097(11) 0.078(17) 0.067(8) -0.009(9) 0.007(7) -0.024(11) C1B 0.123(15) 0.088(23) 0.134(17) 0.015(16) 0.020(14) 0.046(15) C1G1 0.128(18) 0.214(45) 0.173(25) 0.062(28) 0.037(18) -0.008(24) C1G2 0.227(35) 0.167(36) 0.179(26) 0.055(25) 0.123(26) 0.048(30) C1' 0.137(15) 0.102(21) 0.077(9) -0.011(11) 0.030(9) 0.040(14) O1' 0.152(11) 0.125(16) 0.107(8) -0.046(10) 0.055(8) -0.032(11) N2 0.111(11) 0.130(19) 0.124(12) -0.021(12) 0.052(9) 0.001(12) C2D 0.105(15) 0.206(37) 0.143(19) -0.034(21) 0.051(14) -0.079(20) C2G 0.139(18) 0.470(87) 0.114(14) -0.140(32) 0.043(13) -0.043(33) C2B 0.170(22) 0.307(59) 0.128(17) -0.085(28) 0.056(16) -0.021(32) C2A 0.118(14) 0.129(24) 0.142(17) -0.002(16) 0.080(14) 0.003(16) C2' 0.093(11) 0.209(38) 0.089(12) -0.044(19) 0.028(10) -0.012(18) O2' 0.132(12) 0.168(23) 0.120(12) -0.028(13) 0.028(9) 0.017(13) N3 0.135(14) 0.108(20) 0.126(12) -0.007(14) 0.037(11) -0.001(14) C3A 0.083(10) 0.173(29) 0.135(15) -0.058(17) 0.050(11) 0.003(14) C3B 0.100(15) 0.130(29) 0.190(23) -0.001(21) 0.072(16) 0.014(17) C3G 0.080(13) 0.218(50) 0.229(33) -0.012(32) 0.061(17) -0.055(23) O3G1 0.170(20) 0.401(58) 0.230(25) 0.036(34) 0.088(19) -0.030(31) O3G2 0.254(27) 0.146(24) 0.167(18) -0.008(15) 0.106(19) -0.009(20) C3' 0.127(14) 0.039(17) 0.149(17) -0.028(12) 0.062(13) -0.009(12) O3' 0.112(9) 0.159(18) 0.114(9) -0.012(11) 0.030(8) 0.023(11) N4 0.100(9) 0.094(16) 0.115(10) -0.013(9) 0.050(7) -0.025(10) C4A 0.132(15) 0.085(20) 0.080(9) 0.007(11) 0.022(10) -0.008(13) C4B1 0.123(15) 0.104(25) 0.136(15) 0.012(16) 0.040(15) -0.028(15) C4B2 0.260(37) 0.161(39) 0.076(12) -0.011(17) 0.015(16) -0.045(30) C4' 0.124(13) 0.078(20) 0.116(13) -0.023(12) 0.073(11) -0.027(12) O4' 0.134(11) 0.142(17) 0.110(9) -0.001(10) 0.042(8) -0.031(11) N5 0.090(8) 0.064(15) 0.115(10) 0.000(9) 0.038(7) -0.001(8) C5A 0.127(15) 0.093(23) 0.096(11) -0.021(13) 0.048(11) -0.023(13) C5B 0.094(12) 0.116(25) 0.131(18) 0.007(16) 0.032(11) -0.018(13) C5G 0.104(15) 0.143(37) 0.142(19) -0.017(20) 0.006(14) 0.009(17) C5D1 0.240(38) 0.036(26) 0.228(34) 0.028(24) -0.010(29) 0.038(25) C5D2 0.170(32) 0.148(43) 0.268(47) -0.027(36) 0.005(33) 0.047(30) C5' 0.121(13) 0.045(16) 0.109(12) 0.021(11) 0.035(10) -0.004(11) O5' 0.134(10) 0.116(15) 0.084(7) -0.023(8) 0.024(7) -0.006(9) N6 0.103(9) 0.068(14) 0.102(9) 0.000(9) 0.027(7) 0.008(9) C6A 0.101(11) 0.073(18) 0.121(13) -0.034(12) 0.035(10) 0.001(11) C6B1 0.140(19) 0.125(27) 0.143(17) 0.017(18) 0.061(17) 0.011(19) C6B2 0.108(14) 0.151(30) 0.146(18) -0.012(19) 0.046(14) 0.024(18) C6' 0.153(17) 0.071(18) 0.078(10) -0.016(10) 0.045(11) 0.009(14) O6' 0.141(11) 0.127(16) 0.093(9) -0.005(10) 0.038(8) -0.035(10) N7 0.094(8) 0.088(15) 0.074(8) -0.007(8) 0.010(7) -0.019(9) C7A 0.120(14) 0.074(22) 0.090(14) -0.020(13) 0.040(11) -0.017(14) C7B 0.096(13) 0.183(31) 0.090(11) -0.011(15) 0.042(11) -0.042(17) C7G 0.298(51) 0.235(47) 0.224(35) -0.128(36) 0.214(41) -0.131(43) C7D1 0.161(43) 0.782(264) 0.515(124) -0.274(158) 0.172(62) -0.134(92) C7D2 0.234(34) 0.150(37) 0.193(30) -0.066(28) 0.132(28) -0.097(29) C7' 0.150(18) 0.097(31) 0.135(19) -0.035(19) 0.096(16) -0.025(17) O7' 0.213(17) 0.116(16) 0.117(9) -0.021(10) 0.092(11) -0.057(13) N8 0.121(12) 0.125(26) 0.100(12) -0.016(14) 0.048(10) 0.006(13) C8A 0.143(18) 0.135(27) 0.123(16) -0.026(18) 0.061(14) -0.009(18) C8B 0.121(19) 0.227(47) 0.207(32) -0.022(39) 0.056(21) -0.039(28) C8' 0.182(25) 0.173(35) 0.088(11) -0.051(16) 0.039(14) -0.064(24) O8' 0.200(18) 0.196(29) 0.192(18) -0.071(20) 0.091(15) -0.028(19) N9 0.263(34) 0.128(25) 0.258(32) 0.005(24) 0.188(32) -0.006(26) C10 0.166(27) 0.235(58) 0.219(38) -0.002(39) -0.039(28) -0.034(34) O1W 0.356(66) 0.618(164) 0.449(80) 0.175(99) 0.001(58) -0.196(91) 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags C1 C 0.7964(19) 0.0827(40) 1.0122(19) 0.262(28) Uani 1 d D H11 H 1.7836(35) -3.8962(120) 0.7049(47) 0.031(23) Uiso 1 d . H12 H 0.3479(34) -2.8349(102) 1.0848(43) 0.014(19) Uiso 1 d . H13 H 0.8277(53) 0.1974(161) 1.0257(60) 0.093(38) Uiso 1 d . C2 C 0.7418(67) -0.0618(63) 1.0114(65) 0.611(146) Uani 1 d D H51 H 0.7178(38) -0.0632(136) 0.9942(47) 0.026(23) Uiso 1 d . H52 H 0.5744(29) -0.1885(95) 0.8585(34) 0.011(16) Uiso 1 d . H53 H 0.7396(59) -0.1850(186) 1.0083(72) 0.084(44) Uiso 1 d . C3 C 0.7978(33) -0.0391(80) 0.9397(40) 0.350(47) Uani 1 d D H31 H 0.7750(38) -0.1167(130) 0.9234(51) 0.036(25) Uiso 1 d . H32 H 0.8381(37) -0.2898(119) 0.8980(43) 0.135(26) Uiso 1 d . H33 H 0.7807(34) -0.0897(130) 0.9566(45) 0.024(21) Uiso 1 d . C4 C 0.7579(16) -0.0042(37) 0.9650(16) 0.188(15) Uani 1 d D O5 O 0.7186(9) 0.0729(25) 0.9090(8) 0.182(9) Uani 1 d . C6 C 0.6849(8) 0.1554(25) 0.9121(12) 0.118(8) Uani 1 d . O7 O 0.6763(9) 0.1792(20) 0.9540(7) 0.153(8) Uani 1 d . N1 N 0.6616(6) 0.2086(20) 0.8537(8) 0.120(6) Uani 1 d . H1 H 0.7225(40) 0.2667(129) 0.8425(48) 0.051(28) Uiso 1 d . C1A C 0.6255(7) 0.3005(20) 0.8415(8) 0.093(6) Uani 1 d . H1A H 0.6407(28) 0.3396(92) 0.8739(37) 0.006(15) Uiso 1 d . C1B C 0.6193(10) 0.3742(28) 0.7861(12) 0.130(9) Uani 1 d . H1B H 0.5931(65) 0.3559(178) 0.7454(76) 0.092(44) Uiso 1 d . C1G1 C 0.6751(13) 0.4385(43) 0.8027(17) 0.184(16) Uani 1 d . H1G1 H 0.7973(57) 0.3870(194) 1.0371(74) 0.075(41) Uiso 1 d . H1G2 H 0.6401(59) 0.4632(172) 0.7709(64) 0.067(36) Uiso 1 d . H1G3 H 0.6927(58) 0.4682(166) 0.8729(70) 0.069(42) Uiso 1 d . C1G2 C 0.5763(16) 0.4693(41) 0.7675(17) 0.179(14) Uani 1 d . H21 H 0.5231(38) 0.4226(114) 0.7612(43) 0.042(25) Uiso 1 d . H22 H 0.5432(30) 0.5775(99) 0.8300(36) 0.028(20) Uiso 1 d . H23 H 0.5772(34) 0.4855(110) 0.7260(46) 0.031(23) Uiso 1 d . C1' C 0.5691(9) 0.2496(24) 0.8246(8) 0.113(8) Uani 1 d . O1' O 0.5493(6) 0.1772(17) 0.7853(6) 0.130(6) Uani 1 d . N2 N 0.5457(7) 0.2853(22) 0.8637(9) 0.122(6) Uani 1 d . C2D C 0.5719(11) 0.3738(36) 0.9186(13) 0.154(14) Uani 1 d . H2D1 H 0.6142(44) 0.3975(127) 0.9472(48) 0.057(28) Uiso 1 d . H2D2 H 1.3023(26) -0.8733(106) 1.3055(43) 0.005(16) Uiso 1 d . C2G C 0.5343(11) 0.3302(56) 0.9526(11) 0.247(29) Uani 1 d . H2G1 H 0.5509(37) 0.3512(110) 0.9112(43) 0.021(24) Uiso 1 d . H2G2 H 0.5121(37) 0.4124(114) 0.9749(44) 0.040(25) Uiso 1 d . C2B C 0.4799(13) 0.3038(51) 0.8985(13) 0.206(20) Uani 1 d . H2B1 H 0.5134(48) -0.0119(135) 0.9988(69) 0.072(42) Uiso 1 d . H2B2 H 0.9810(66) 0.1995(193) 0.3468(76) 0.100(52) Uiso 1 d . C2A C 0.4921(10) 0.2357(28) 0.8491(11) 0.122(8) Uani 1 d . H39 H 0.5155(28) 0.1865(89) 0.8514(28) 0.005(15) Uiso 1 d . C2' C 0.4552(8) 0.2503(40) 0.7878(10) 0.136(11) Uani 1 d . O2' O 0.4462(7) 0.3496(25) 0.7566(9) 0.151(8) Uani 1 d . N3 N 0.4246(7) 0.1672(25) 0.7527(9) 0.132(7) Uani 1 d . H3 H 0.4313(7) 0.0991(25) 0.7711(9) 0.000(17) Uiso 1 calc R C3A C 0.3831(7) 0.1645(30) 0.6914(11) 0.131(10) Uani 1 d . H3A H 0.3684(37) 0.2030(114) 0.7252(44) 0.040(24) Uiso 1 d . C3B C 0.3349(10) 0.0811(33) 0.6739(15) 0.138(10) Uani 1 d . H451 H 0.3009(28) 0.0937(92) 0.6932(32) 0.017(18) Uiso 1 d . H452 H 0.2994(33) 0.0832(89) 0.6428(33) 0.023(17) Uiso 1 d . C3G C 0.3569(10) -0.0383(49) 0.6831(19) 0.179(17) Uani 1 d . H3G H 0.3722(42) -0.0577(130) 0.6258(58) 0.052(29) Uiso 1 d . O3G1 O 0.3346(12) -0.1363(54) 0.7037(14) 0.268(18) Uani 1 d . O3G2 O 0.3956(13) -0.0856(25) 0.6761(12) 0.185(9) Uani 1 d . C3' C 0.3986(9) 0.1552(21) 0.6373(12) 0.105(6) Uani 1 d . O3' O 0.3662(6) 0.1557(20) 0.5818(7) 0.137(6) Uani 1 d . N4 N 0.4526(6) 0.1354(18) 0.6562(7) 0.103(5) Uani 1 d . H4 H 0.4264(33) 0.0602(118) 0.6486(35) 0.020(18) Uiso 1 d . C4A C 0.4717(9) 0.1268(24) 0.6075(8) 0.109(7) Uani 1 d . C4B1 C 0.5297(9) 0.0766(29) 0.6400(12) 0.129(9) Uani 1 d . H4B1 H 0.5523(9) 0.1288(29) 0.6737(12) 0.239(175) Uiso 1 calc R H4B2 H 0.5431(9) 0.0706(29) 0.6093(12) 0.132(76) Uiso 1 calc R H4B3 H 0.5296(9) -0.0004(29) 0.6572(12) 0.073(40) Uiso 1 calc R C4B2 C 0.4726(14) 0.2537(34) 0.5823(11) 0.189(17) Uani 1 d . H4B1 H 0.4949(14) 0.3040(34) 0.6171(11) 0.063(30) Uiso 1 calc R H4B2 H 0.4369(14) 0.2849(34) 0.5621(11) 2.000(5821) Uiso 1 calc R H4B3 H 0.4867(14) 0.2504(34) 0.5522(11) 0.032(24) Uiso 1 calc R C4' C 0.4375(8) 0.0422(23) 0.5542(10) 0.099(6) Uani 1 d . O4' O 0.4267(6) 0.0644(18) 0.4991(7) 0.134(6) Uani 1 d . N5 N 0.4235(6) -0.0571(16) 0.5728(7) 0.093(5) Uani 1 d . H5 H 0.4222(24) -0.0646(78) 0.6218(29) 0.011(14) Uiso 1 d . C5A C 0.3996(9) -0.1503(23) 0.5240(9) 0.106(7) Uani 1 d . H5A H 0.4146(54) -0.1694(159) 0.5020(70) 0.057(41) Uiso 1 d . C5B C 0.3960(9) -0.2709(27) 0.5553(13) 0.121(8) Uani 1 d . H5B1 H 0.3627(66) -0.3164(170) 0.5486(66) 0.085(42) Uiso 1 d . H5B2 H 0.4000(107) -0.2891(274) 0.5924(119) 0.125(87) Uiso 1 d . C5G C 0.4450(11) -0.3236(37) 0.6025(14) 0.148(12) Uani 1 d . H5G H 0.4687(37) -0.2591(109) 0.6496(43) 0.034(23) Uiso 1 d . C5D1 C 0.4306(18) -0.4397(33) 0.6255(20) 0.213(22) Uani 1 d . H5D1 H 0.5897(34) -1.1443(110) 0.6059(41) 0.039(23) Uiso 1 d . H5D2 H 0.4517(36) -0.3114(113) 0.6834(41) 0.040(24) Uiso 1 d . H5D3 H 0.3719(40) -0.3433(121) 0.7122(45) 0.052(27) Uiso 1 d . C5D2 C 0.4855(19) -0.3300(44) 0.5794(26) 0.232(24) Uani 1 d . H5D1 H 1.3608(48) 1.2461(144) 1.6865(56) 0.053(30) Uiso 1 d . H5D2 H 0.4201(57) -0.4842(175) 0.4567(68) 0.089(42) Uiso 1 d . H5D3 H 0.5109(64) -0.2758(193) 0.5496(72) 0.091(50) Uiso 1 d . C5' C 0.3422(8) -0.1166(20) 0.4706(10) 0.098(6) Uani 1 d . O5' O 0.3268(6) -0.1600(16) 0.4216(6) 0.121(5) Uani 1 d . N6 N 0.3143(6) -0.0377(17) 0.4906(7) 0.099(5) Uani 1 d . H6 H 0.3374(39) -0.0446(126) 0.5569(47) 0.062(28) Uiso 1 d . C6A C 0.2626(8) -0.0011(22) 0.4449(10) 0.104(6) Uani 1 d . C6B1 C 0.2242(11) -0.1017(30) 0.4263(13) 0.137(9) Uani 1 d . H6B1 H 0.2359(11) -0.1632(30) 0.4074(13) 0.090(69) Uiso 1 calc R H6B2 H 0.1894(11) -0.0748(30) 0.3963(13) 0.111(65) Uiso 1 calc R H6B3 H 0.2226(11) -0.1322(30) 0.4633(13) 0.074(39) Uiso 1 calc R C6B2 C 0.2456(10) 0.0934(31) 0.4742(12) 0.139(10) Uani 1 d . H6B1 H 0.2708(10) 0.1576(31) 0.4862(12) 0.154(105) Uiso 1 calc R H6B2 H 0.2441(10) 0.0632(31) 0.5113(12) 0.070(43) Uiso 1 calc R H6B3 H 0.2109(10) 0.1215(31) 0.4445(12) 0.118(62) Uiso 1 calc R C6' C 0.2662(10) 0.0496(20) 0.3853(8) 0.104(6) Uani 1 d . O6' O 0.2250(6) 0.0481(19) 0.3347(7) 0.126(6) Uani 1 d . N7 N 0.3085(6) 0.1104(17) 0.3952(6) 0.096(5) Uani 1 d . H7 H 0.3348(29) 0.1130(90) 0.4390(36) 0.013(17) Uiso 1 d . C7A C 0.3147(9) 0.1662(24) 0.3442(11) 0.098(7) Uani 1 d . H7A H 0.2842(45) 0.2298(135) 0.3107(54) 0.049(29) Uiso 1 d . C7B C 0.3602(9) 0.2613(25) 0.3712(10) 0.123(10) Uani 1 d D H7B1 H 0.3335(38) 0.2674(122) 0.3476(41) 0.008(21) Uiso 1 d . H7B2 H 0.3290(47) 0.2052(148) 0.3775(57) 0.036(30) Uiso 1 d . C7G C 0.3462(15) 0.3751(30) 0.3918(17) 0.216(24) Uani 1 d D H7G H 0.3593(15) 0.3447(30) 0.4351(17) 0.052(31) Uiso 1 calc R C7D1 C 0.3169(22) 0.4710(66) 0.4052(48) 0.479(95) Uani 1 d D H7D1 H 0.1547(146) 0.9540(436) -0.1110(161) 0.203(147) Uiso 1 d . H7D2 H 0.2963(33) 0.4314(94) 0.3665(37) 0.016(20) Uiso 1 d . H7D3 H 0.4895(41) 1.0638(122) 0.3314(47) 0.043(27) Uiso 1 d . C7D2 C 0.3925(15) 0.4591(39) 0.4134(19) 0.179(15) Uani 1 d D H551 H 0.8476(74) 1.8500(215) 0.7285(94) 0.114(60) Uiso 1 d . H552 H 0.3887(31) 0.4535(102) 0.3721(40) 0.027(20) Uiso 1 d . H553 H 0.3925(34) 0.5523(125) 0.3955(40) 0.026(22) Uiso 1 d . C7' C 0.3203(12) 0.0833(37) 0.2951(13) 0.116(9) Uani 1 d . O7' O 0.3138(8) 0.1211(18) 0.2453(7) 0.142(7) Uani 1 d . N8 N 0.3252(8) -0.0355(29) 0.3127(10) 0.116(7) Uani 1 d . H8 H 0.3461(52) -0.0409(144) 0.3476(70) 0.051(36) Uiso 1 d . C8A C 0.3242(11) -0.1160(32) 0.2683(13) 0.133(9) Uani 1 d . H8A H 0.3291(43) -0.0663(129) 0.2302(56) 0.055(30) Uiso 1 d . C8B C 0.3667(11) -0.2185(45) 0.2992(20) 0.192(16) Uani 1 d . H8B1 H 0.4017(11) -0.1847(45) 0.3224(20) 0.058(34) Uiso 1 calc R H8B2 H 0.3663(11) -0.2693(45) 0.2664(20) 0.270(172) Uiso 1 calc R H8B3 H 0.3580(11) -0.2639(45) 0.3276(20) 0.082(54) Uiso 1 calc R C8' C 0.2648(14) -0.1749(35) 0.2287(10) 0.156(13) Uani 1 d . O8' O 0.2642(10) -0.2532(29) 0.1936(12) 0.196(10) Uani 1 d . N9 N 0.2248(15) -0.1254(30) 0.2345(16) 0.190(13) Uani 1 d . H9 H 0.2219(42) -0.0083(140) 0.3040(58) 0.032(30) Uiso 1 d . C10 C 0.1679(17) -0.1741(56) 0.2045(22) 0.255(27) Uani 1 d . H101 H 0.1262(44) -0.0441(136) 0.2172(51) 0.070(31) Uiso 1 d . H102 H 0.1729(20) -0.3574(74) 0.0726(24) 0.000(13) Uiso 1 d . H103 H 0.1413(44) -0.1164(129) 0.1672(51) 0.040(27) Uiso 1 d . O1W O 0.4370(26) -0.2425(103) 0.1440(34) 0.544(72) Uani 1 d . 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' O O 0.0492 0.0322 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 C4 C2 95.3(58) yes C1 C4 O5 105.0(30) yes C2 C4 O5 122.1(69) yes C1 C4 C3 92.9(48) yes C2 C4 C3 133.0(63) yes O5 C4 C3 99.9(37) yes C6 O5 C4 125.8(23) yes O7 C6 O5 129.0(25) yes O7 C6 N1 125.1(22) yes O5 C6 N1 105.8(20) yes C6 N1 C1A 120.4(18) yes N1 C1A C1B 112.5(17) yes N1 C1A C1' 109.9(18) yes C1B C1A C1' 106.3(16) yes C1A C1B C1G2 114.0(24) yes C1A C1B C1G1 109.0(19) yes C1G2 C1B C1G1 108.0(31) yes O1' C1' N2 121.7(24) yes O1' C1' C1A 121.4(19) yes N2 C1' C1A 116.6(18) yes C1' N2 C2A 117.4(20) yes C1' N2 C2D 123.6(20) yes C2A N2 C2D 119.0(18) yes N2 C2D C2G 93.0(22) yes C2B C2G C2D 105.5(23) yes C2G C2B C2A 104.5(25) yes C2' C2A N2 113.7(21) yes C2' C2A C2B 114.8(26) yes N2 C2A C2B 100.5(22) yes N3 C2' O2' 111.2(23) yes N3 C2' C2A 124.2(39) yes O2' C2' C2A 124.6(32) yes C2' N3 C3A 133.3(33) yes N3 C3A C3' 116.8(16) yes N3 C3A C3B 120.7(27) yes C3' C3A C3B 106.4(19) yes C3G C3B C3A 105.3(21) yes O3G2 C3G C3B 133.6(33) yes O3G2 C3G O3G1 104.2(44) yes C3B C3G O3G1 122.2(31) yes O3' C3' N4 121.5(19) yes O3' C3' C3A 123.0(20) yes N4 C3' C3A 115.2(19) yes C3' N4 C4A 119.4(16) yes N4 C4A C4' 111.8(18) yes N4 C4A C4B1 108.0(16) yes C4' C4A C4B1 107.7(22) yes N4 C4A C4B2 108.2(23) yes C4' C4A C4B2 111.9(17) yes C4B1 C4A C4B2 109.1(23) yes O4' C4' N5 124.0(20) yes O4' C4' C4A 120.8(22) yes N5 C4' C4A 115.1(18) yes C4' N5 C5A 116.1(17) yes N5 C5A C5' 112.9(20) yes N5 C5A C5B 110.7(17) yes C5' C5A C5B 109.0(18) yes C5G C5B C5A 118.5(24) yes C5B C5G C5D2 110.9(32) yes C5B C5G C5D1 108.2(27) yes C5D2 C5G C5D1 117.5(38) yes O5' C5' N6 126.9(18) yes O5' C5' C5A 119.0(22) yes N6 C5' C5A 114.0(18) yes C5' N6 C6A 117.5(16) yes N6 C6A C6B2 106.9(17) yes N6 C6A C6B1 110.7(20) yes C6B2 C6A C6B1 110.3(22) yes N6 C6A C6' 109.3(17) yes C6B2 C6A C6' 109.2(21) yes C6B1 C6A C6' 110.4(18) yes O6' C6' N7 124.2(19) yes O6' C6' C6A 117.0(21) yes N7 C6' C6A 117.3(16) yes C6' N7 C7A 122.0(15) yes N7 C7A C7' 117.0(24) yes N7 C7A C7B 110.2(18) yes C7' C7A C7B 112.1(17) yes C7G C7B C7A 116.0(20) yes C7D1 C7G C7B 163.1(36) yes C7D1 C7G C7D2 86.8(32) yes C7B C7G C7D2 110.0(28) yes O7' C7' N8 126.3(27) yes O7' C7' C7A 120.2(36) yes N8 C7' C7A 112.8(23) yes C8A N8 C7' 116.3(25) yes N8 C8A C8B 112.4(27) yes N8 C8A C8' 111.5(24) yes C8B C8A C8' 109.0(29) yes O8' C8' N9 129.7(30) yes O8' C8' C8A 112.4(33) yes N9 C8' C8A 117.6(30) yes C8' N9 C10 124.1(37) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C4 1.51(3) yes C2 C4 1.51(3) yes C3 C4 1.54(3) yes C4 O5 1.55(4) yes O5 C6 1.35(3) yes C6 O7 1.15(3) yes C6 N1 1.37(3) yes N1 C1A 1.39(3) yes C1A C1B 1.49(3) yes C1A C1' 1.56(3) yes C1B C1G2 1.52(4) yes C1B C1G1 1.61(5) yes C1' O1' 1.17(3) yes C1' N2 1.41(3) yes N2 C2A 1.49(3) yes N2 C2D 1.53(4) yes C2D C2G 1.66(5) yes C2G C2B 1.51(4) yes C2B C2A 1.56(4) yes C2A C2' 1.35(3) yes C2' N3 1.29(3) yes C2' O2' 1.30(4) yes N3 C3A 1.39(3) yes C3A C3' 1.53(3) yes C3A C3B 1.54(4) yes C3B C3G 1.46(6) yes C3G O3G2 1.29(4) yes C3G O3G1 1.46(6) yes C3' O3' 1.21(2) yes C3' N4 1.39(3) yes N4 C4A 1.48(3) yes C4A C4' 1.52(3) yes C4A C4B1 1.56(3) yes C4A C4B2 1.56(4) yes C4' O4' 1.22(2) yes C4' N5 1.33(3) yes N5 C5A 1.48(3) yes C5A C5' 1.57(3) yes C5A C5B 1.57(4) yes C5B C5G 1.45(4) yes C5G C5D2 1.47(7) yes C5G C5D1 1.54(6) yes C5' O5' 1.15(2) yes C5' N6 1.40(3) yes N6 C6A 1.42(2) yes C6A C6B2 1.47(3) yes C6A C6B1 1.49(4) yes C6A C6' 1.57(3) yes C6' O6' 1.23(2) yes C6' N7 1.30(3) yes N7 C7A 1.44(3) yes C7A C7' 1.55(3) yes C7A C7B 1.56(3) yes C7B C7G 1.49(3) yes C7G C7D1 1.48(3) yes C7G C7D2 1.50(3) yes C7' O7' 1.19(3) yes C7' N8 1.39(4) yes N8 C8A 1.38(3) yes C8A C8B 1.58(5) yes C8A C8' 1.64(4) yes C8' O8' 1.21(4) yes C8' N9 1.32(4) yes N9 C10 1.52(5) yes 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_publ_flag C1 C4 O5 C6 -63.0(50) yes C2 C4 O5 C6 43.3(70) yes C3 C4 O5 C6 -158.8(47) yes C4 O5 C6 O7 -5.2(52) yes C4 O5 C6 N1 174.6(31) yes O7 C6 N1 C1A 1.4(41) yes O5 C6 N1 C1A -178.4(21) yes C6 N1 C1A C1B 159.8(23) yes C6 N1 C1A C1' -81.9(24) yes N1 C1A C1B C1G2 174.8(26) yes C1' C1A C1B C1G2 54.5(32) yes N1 C1A C1B C1G1 -64.4(30) yes C1' C1A C1B C1G1 175.3(25) yes N1 C1A C1' O1' -51.9(26) yes C1B C1A C1' O1' 70.1(28) yes N1 C1A C1' N2 121.4(20) yes C1B C1A C1' N2 -116.6(22) yes O1' C1' N2 C2A -5.6(34) yes C1A C1' N2 C2A -178.8(21) yes O1' C1' N2 C2D 176.0(25) yes C1A C1' N2 C2D 2.7(33) yes C1' N2 C2D C2G -161.1(27) yes C2A N2 C2D C2G 20.5(34) yes N2 C2D C2G C2B -36.9(43) yes C2D C2G C2B C2A 42.8(50) yes C1' N2 C2A C2' -52.6(36) yes C2D N2 C2A C2' 125.9(30) yes C1' N2 C2A C2B -175.8(26) yes C2D N2 C2A C2B 2.7(34) yes C2G C2B C2A C2' -150.4(39) yes C2G C2B C2A N2 -28.0(42) yes N2 C2A C2' N3 131.7(25) yes C2B C2A C2' N3 -113.4(33) yes N2 C2A C2' O2' -47.8(36) yes C2B C2A C2' O2' 67.2(35) yes O2' C2' N3 C3A -4.6(34) yes C2A C2' N3 C3A 175.8(22) yes C2' N3 C3A C3' 82.8(34) yes C2' N3 C3A C3B -145.2(28) yes N3 C3A C3B C3G -63.6(34) yes C3' C3A C3B C3G 72.7(32) yes C3A C3B C3G O3G2 -33.5(55) yes C3A C3B C3G O3G1 147.7(30) yes N3 C3A C3' O3' -177.8(28) yes C3B C3A C3' O3' 44.0(36) yes N3 C3A C3' N4 7.8(37) yes C3B C3A C3' N4 -130.4(23) yes O3' C3' N4 C4A 6.3(35) yes C3A C3' N4 C4A -179.2(22) yes C3' N4 C4A C4' -49.0(29) yes C3' N4 C4A C4B1 -167.3(21) yes C3' N4 C4A C4B2 74.7(25) yes N4 C4A C4' O4' 141.6(21) yes C4B1 C4A C4' O4' -99.9(27) yes C4B2 C4A C4' O4' 20.1(34) yes N4 C4A C4' N5 -41.7(27) yes C4B1 C4A C4' N5 76.7(23) yes C4B2 C4A C4' N5 -163.3(23) yes O4' C4' N5 C5A 8.1(31) yes C4A C4' N5 C5A -168.5(19) yes C4' N5 C5A C5' -69.3(24) yes C4' N5 C5A C5B 168.2(18) yes N5 C5A C5B C5G -59.9(34) yes C5' C5A C5B C5G 175.4(28) yes C5A C5B C5G C5D2 -50.0(43) yes C5A C5B C5G C5D1 179.8(27) yes N5 C5A C5' O5' 155.5(20) yes C5B C5A C5' O5' -81.1(25) yes N5 C5A C5' N6 -27.2(25) yes C5B C5A C5' N6 96.2(22) yes O5' C5' N6 C6A -4.2(33) yes C5A C5' N6 C6A 178.8(19) yes C5' N6 C6A C6B2 -171.4(21) yes C5' N6 C6A C6B1 68.4(26) yes C5' N6 C6A C6' -53.4(24) yes N6 C6A C6' O6' 156.3(21) yes C6B2 C6A C6' O6' -87.1(25) yes C6B1 C6A C6' O6' 34.4(28) yes N6 C6A C6' N7 -37.1(26) yes C6B2 C6A C6' N7 79.4(24) yes C6B1 C6A C6' N7 -159.1(21) yes O6' C6' N7 C7A -11.2(34) yes C6A C6' N7 C7A -176.7(19) yes C6' N7 C7A C7' -66.7(29) yes C6' N7 C7A C7B 163.6(21) yes N7 C7A C7B C7G -76.3(29) yes C7' C7A C7B C7G 151.4(27) yes C7A C7B C7G C7D1 -2.6(186) yes C7A C7B C7G C7D2 -177.3(28) yes N7 C7A C7' O7' 163.5(21) yes C7B C7A C7' O7' -67.8(32) yes N7 C7A C7' N8 -7.6(32) yes C7B C7A C7' N8 121.2(25) yes O7' C7' N8 C8A 2.4(42) yes C7A C7' N8 C8A 172.8(21) yes C7' N8 C8A C8B 138.8(28) yes C7' N8 C8A C8' -98.4(31) yes N8 C8A C8' O8' -173.8(30) yes C8B C8A C8' O8' -49.1(37) yes N8 C8A C8' N9 12.2(43) yes C8B C8A C8' N9 136.9(32) yes O8' C8' N9 C10 11.5(62) yes C8A C8' N9 C10 -175.7(36) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30660567