# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_jg04bya3n _database_code_depnum_ccdc_archive 'CCDC 883117' #TrackingRef '11423_web_deposit_cif_file_0_JuanR.Granja_1337598130.ccdc_deposit.cif' _audit_creation_date 2010-09-30T18:10:11-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common AG.118-B _chemical_formula_moiety 'C66 H96 N8 O22' _chemical_formula_sum 'C66 H96 N8 O22' _chemical_formula_weight 1353.51 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration rm #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 62 2 2' _symmetry_space_group_name_Hall 'P 62 2 (004)' _symmetry_Int_Tables_number 180 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'x-y, x, z+1/3' 'y, -x+y, z+2/3' 'x-y, -y, -z' '-x, -x+y, -z+1/3' 'y, x, -z+2/3' '-y, -x, -z+2/3' 'x, x-y, -z+1/3' '-x+y, y, -z' _cell_length_a 22.8898(13) _cell_length_b 22.8898(13) _cell_length_c 32.1163(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 14572.7(15) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3868 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 19.14 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.96 _exptl_crystal_size_mid 0.7 _exptl_crystal_size_min 0.39 _exptl_crystal_density_diffrn 0.925 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4344 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.07 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8066 _exptl_absorpt_correction_T_max 0.9124 _exptl_absorpt_process_details 'BRUKER AXS - SADABS' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'Bruker X8 kappa APEXII CCD' _diffrn_measurement_method 'omega and phi scans' _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_number 147356 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 22.29 _diffrn_reflns_theta_full 22.29 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 3607 _reflns_number_gt 2917 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'APEX2 v2010.1-2 (Bruker AXS, 2010)' _computing_cell_refinement 'APEX2 v2010.1-2 (Bruker AXS, 2010)' _computing_data_reduction 'APEX2 v2010.1-2 (Bruker AXS, 2010)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+12.7418P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3607 _refine_ls_number_parameters 497 _refine_ls_number_restraints 743 _refine_ls_R_factor_all 0.0859 _refine_ls_R_factor_gt 0.0718 _refine_ls_wR_factor_ref 0.219 _refine_ls_wR_factor_gt 0.2052 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.588 _refine_diff_density_min -0.201 _refine_diff_density_rms 0.052 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 52 24 ' ' 2 -0.020 0.488 0.084 4954 1088 ' ' 3 0.000 0.000 0.333 52 25 ' ' 4 0.000 0.000 0.667 52 25 ' ' _platon_squeeze_details ; SQUEEZE - Procedure (cf. BYPASS-procedure - P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 194-201) ; #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N_1 N 0.4787(2) 0.2120(2) -0.22191(14) 0.0470(12) Uani 1 1 d DU . . H0_1 H 0.4528 0.1931 -0.2437 0.056 Uiso 1 1 calc R . . CA_1 C 0.3954(3) 0.2163(3) -0.12039(16) 0.0494(14) Uani 1 1 d DU . . HA_1 H 0.4333 0.2574 -0.1072 0.059 Uiso 1 1 calc R . . CB_1 C 0.4242(3) 0.1908(3) -0.15392(15) 0.0447(13) Uani 1 1 d DU . . HB1_1 H 0.3878 0.1473 -0.1649 0.054 Uiso 1 1 calc R . . HB2_1 H 0.459 0.1826 -0.1414 0.054 Uiso 1 1 calc R . . CG_1 C 0.4556(3) 0.2409(3) -0.19000(16) 0.0453(13) Uani 1 1 d DU . . HG_1 H 0.4955 0.2829 -0.1792 0.054 Uiso 1 1 calc R . . CD_1 C 0.4059(3) 0.2597(3) -0.20838(16) 0.0510(14) Uani 1 1 d DU . . HD1_1 H 0.4286 0.2946 -0.2301 0.061 Uiso 1 1 calc R . . HD2_1 H 0.368 0.2196 -0.2215 0.061 Uiso 1 1 calc R . . CE_1 C 0.3791(4) 0.2864(4) -0.17450(19) 0.0662(18) Uani 1 1 d DU . . HE1_1 H 0.3464 0.2977 -0.1869 0.079 Uiso 1 1 calc R . . HE2_1 H 0.4169 0.3283 -0.1628 0.079 Uiso 1 1 calc R . . CZ_1 C 0.3448(3) 0.2354(3) -0.13957(17) 0.0562(15) Uani 1 1 d DU . . HZ1_1 H 0.3051 0.1945 -0.1507 0.067 Uiso 1 1 calc R . . HZ2_1 H 0.3291 0.255 -0.1178 0.067 Uiso 1 1 calc R . . C_1 C 0.3598(3) 0.1626(3) -0.08674(15) 0.0493(14) Uani 1 1 d DU . . O_1 O 0.3348(2) 0.1024(2) -0.09661(12) 0.0636(12) Uani 1 1 d DU . . N_2 N 0.3530(3) 0.1804(2) -0.04861(12) 0.0532(12) Uani 1 1 d DU . . CN_2 C 0.3825(4) 0.2508(3) -0.03526(18) 0.0646(18) Uani 1 1 d DU . . HN1_2 H 0.3779 0.2524 -0.005 0.097 Uiso 1 1 calc R . . HN2_2 H 0.3589 0.2713 -0.049 0.097 Uiso 1 1 calc R . . HN3_2 H 0.4303 0.2757 -0.0428 0.097 Uiso 1 1 calc R . . CA_2 C 0.2890(4) 0.0785(3) 0.04827(18) 0.0724(18) Uani 1 1 d DU . . HA_2 H 0.285 0.034 0.0414 0.087 Uiso 1 1 calc R . . CB_2 C 0.3462(4) 0.1338(3) 0.02394(16) 0.0619(16) Uani 1 1 d DU . . HB1_2 H 0.3849 0.1261 0.0218 0.074 Uiso 1 1 calc R . . HB2_2 H 0.3615 0.1786 0.0366 0.074 Uiso 1 1 calc R . . CG_2 C 0.3138(4) 0.1278(3) -0.01802(16) 0.0615(16) Uani 1 1 d DU . . HG_2 H 0.3035 0.0836 -0.0304 0.074 Uiso 1 1 calc R . . CD_2 C 0.2479(4) 0.1235(5) -0.0076(2) 0.092(2) Uani 1 1 d DU . . HD1_2 H 0.2144 0.1012 -0.0301 0.111 Uiso 1 1 calc R . . HD2_2 H 0.2537 0.1688 -0.0024 0.111 Uiso 1 1 calc R . . CE_2 C 0.2262(4) 0.0798(4) 0.0330(2) 0.091(2) Uani 1 1 d DU . . HE1_2 H 0.2105 0.1 0.0544 0.109 Uiso 1 1 calc R . . HE2_2 H 0.1892 0.0335 0.027 0.109 Uiso 1 1 calc R . . C_2 C 0.2947(4) 0.0894(3) 0.09515(17) 0.0624(17) Uani 1 1 d DU . . O_2 O 0.3096(2) 0.1446(2) 0.10944(11) 0.0656(13) Uani 1 1 d DU . . OD1_3 O 0.1602(14) -0.0008(16) 0.1576(10) 0.063(5) Uani 0.421(9) 1 d PDU A 1 CD1_3 C 0.1076(12) -0.0442(11) 0.1350(8) 0.055(4) Uani 0.421(9) 1 d PDU A 1 OD2_3 O 0.0894(7) -0.1031(7) 0.1335(5) 0.075(4) Uani 0.421(9) 1 d PDU A 1 OE1_3 O 0.1440(5) -0.1035(5) 0.2255(4) 0.044(2) Uani 0.421(9) 1 d PDU A 1 CE1_3 C 0.0841(7) -0.1097(7) 0.2323(5) 0.059(4) Uani 0.421(9) 1 d PDU A 1 OE2_3 O 0.0752(7) -0.0632(7) 0.2396(5) 0.088(5) Uani 0.421(9) 1 d PDU A 1 CE2_3 C 0.0299(7) -0.1822(8) 0.2304(7) 0.098(7) Uani 0.421(9) 1 d PDU A 1 HE2A_3 H 0.0501 -0.2102 0.2243 0.148 Uiso 0.421(9) 1 calc PR A 1 HE2B_3 H -0.0024 -0.1881 0.2085 0.148 Uiso 0.421(9) 1 calc PR A 1 HE2C_3 H 0.0064 -0.1957 0.2573 0.148 Uiso 0.421(9) 1 calc PR A 1 OD1_3 O 0.1525(10) -0.0049(13) 0.1637(7) 0.069(4) Uani 0.579(9) 1 d PDU A 2 CD1_3 C 0.1197(10) -0.0336(10) 0.1294(7) 0.074(5) Uani 0.579(9) 1 d PDU A 2 OD2_3 O 0.1180(7) -0.0792(6) 0.1129(4) 0.084(3) Uani 0.579(9) 1 d PDU A 2 OE1_3 O 0.1344(5) -0.0806(5) 0.2391(3) 0.065(3) Uani 0.579(9) 1 d PDU A 2 CE1_3 C 0.0957(6) -0.0722(7) 0.2651(4) 0.066(3) Uani 0.579(9) 1 d PDU A 2 OE2_3 O 0.1122(5) -0.0158(6) 0.2789(3) 0.097(4) Uani 0.579(9) 1 d PDU A 2 CE2_3 C 0.0347(7) -0.1338(8) 0.2801(5) 0.103(5) Uani 0.579(9) 1 d PDU A 2 HE2D_3 H 0.0303 -0.1733 0.2654 0.154 Uiso 0.579(9) 1 calc PR A 2 HE2E_3 H -0.0053 -0.1297 0.2748 0.154 Uiso 0.579(9) 1 calc PR A 2 HE2F_3 H 0.0388 -0.1391 0.3101 0.154 Uiso 0.579(9) 1 calc PR A 2 N_3 N 0.2796(3) 0.0354(2) 0.11830(13) 0.0699(17) Uani 1 1 d DU . . H0_3 H 0.2738 -0.0016 0.106 0.084 Uiso 1 1 calc R . . CA_3 C 0.3216(3) 0.0303(3) 0.22556(15) 0.0418(12) Uani 1 1 d DU A . HA_3 H 0.3201 0.0716 0.2337 0.05 Uiso 1 1 calc R . . OB_3 O 0.3243(2) 0.02673(18) 0.18128(10) 0.0526(10) Uani 1 1 d DU . . CG_3 C 0.2725(3) 0.0356(3) 0.16234(15) 0.0513(13) Uani 1 1 d DU A . HG_3 H 0.2775 0.0797 0.1713 0.062 Uiso 1 1 calc R . . CD_3 C 0.2044(3) -0.0215(3) 0.17614(16) 0.0558(14) Uani 1 1 d DU . . HD_3 H 0.196 -0.0648 0.1633 0.067 Uiso 1 1 calc R A 1 CE_3 C 0.1982(3) -0.0287(3) 0.22266(17) 0.0577(16) Uani 1 1 d DU A . HE_3 H 0.1871 0.0032 0.2372 0.069 Uiso 1 1 calc R B 1 CZ_3 C 0.2577(3) -0.0323(3) 0.24037(14) 0.0408(12) Uani 1 1 d DU . . HZ_3 H 0.2571 -0.0741 0.2304 0.049 Uiso 1 1 calc R A . CD2_3 C 0.0765(4) -0.0072(4) 0.1150(2) 0.080(2) Uani 1 1 d DU . . HD2A_3 H 0.1034 0.0409 0.1216 0.12 Uiso 1 1 calc R A 1 HD2B_3 H 0.0304 -0.025 0.1254 0.12 Uiso 1 1 calc R A 1 HD2C_3 H 0.0754 -0.0132 0.0847 0.12 Uiso 1 1 calc R A 1 OZ1_3 O 0.25606(18) -0.0313(2) 0.28468(10) 0.0481(9) Uani 1 1 d DU A . CZ1_3 C 0.2507(3) -0.0859(3) 0.30441(16) 0.0464(14) Uani 1 1 d DU . . OZ2_3 O 0.2365(2) -0.1379(2) 0.28805(12) 0.0634(12) Uani 1 1 d DU A . CZ2_3 C 0.2675(5) -0.0716(4) 0.34921(18) 0.084(2) Uani 1 1 d DU A . HZ2A_3 H 0.277 -0.0258 0.3556 0.126 Uiso 1 1 calc R . . HZ2B_3 H 0.3074 -0.0754 0.3556 0.126 Uiso 1 1 calc R . . HZ2C_3 H 0.2293 -0.1041 0.3661 0.126 Uiso 1 1 calc R . . C_3 C 0.3843(3) 0.0331(3) 0.24372(19) 0.0564(15) Uani 1 1 d DU . . O_3 O 0.3804(2) -0.0172(2) 0.26013(15) 0.0736(13) Uani 1 1 d DU A . N_4 N 0.4412(3) 0.0924(3) 0.24238(18) 0.0655(14) Uani 1 1 d DU A . CN_4 C 0.4466(4) 0.1517(4) 0.2192(3) 0.078(2) Uani 1 1 d DU . . HN1_4 H 0.4923 0.1903 0.2223 0.117 Uiso 1 1 calc R A . HN2_4 H 0.4139 0.1633 0.2305 0.117 Uiso 1 1 calc R . . HN3_4 H 0.4371 0.1403 0.1896 0.117 Uiso 1 1 calc R . . CA_4 C 0.6232(3) 0.1721(4) 0.2514(2) 0.0706(18) Uani 1 1 d DU A . HA_4 H 0.6408 0.1507 0.2712 0.085 Uiso 1 1 calc R . . CB_4 C 0.5585(3) 0.1178(4) 0.2301(2) 0.0706(18) Uani 1 1 d DU A . HB1_4 H 0.55 0.1352 0.204 0.085 Uiso 1 1 calc R . . HB2_4 H 0.562 0.0773 0.2237 0.085 Uiso 1 1 calc R . . CG_4 C 0.5028(3) 0.1012(4) 0.2618(2) 0.0754(18) Uani 1 1 d DU . . HG_4 H 0.4923 0.0586 0.2766 0.09 Uiso 1 1 calc R A . CD_4 C 0.5328(4) 0.1604(4) 0.2938(2) 0.088(2) Uani 1 1 d DU A . HD1_4 H 0.5018 0.1784 0.2979 0.106 Uiso 1 1 calc R . . HD2_4 H 0.5404 0.145 0.3211 0.106 Uiso 1 1 calc R . . CE_4 C 0.5989(4) 0.2138(4) 0.2753(2) 0.080(2) Uani 1 1 d DU . . HE1_4 H 0.6314 0.2411 0.2974 0.096 Uiso 1 1 calc R A . HE2_4 H 0.5921 0.244 0.2564 0.096 Uiso 1 1 calc R . . C_4 C 0.6755(3) 0.2129(3) 0.2197(2) 0.0615(17) Uani 1 1 d DU . . O_4 O 0.6662(2) 0.2452(3) 0.19263(16) 0.0769(14) Uani 1 1 d DU A . 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 N_1 0.042(3) 0.056(3) 0.046(3) 0.001(2) 0.001(2) 0.028(2) CA_1 0.052(3) 0.048(3) 0.035(3) -0.002(2) 0.002(2) 0.015(3) CB_1 0.045(3) 0.051(3) 0.038(3) 0.003(2) -0.002(2) 0.024(3) CG_1 0.044(3) 0.048(3) 0.043(3) 0.003(3) 0.007(2) 0.022(3) CD_1 0.064(4) 0.059(4) 0.036(3) 0.009(3) 0.010(3) 0.036(3) CE_1 0.081(5) 0.071(4) 0.062(4) 0.014(3) 0.025(3) 0.050(4) CZ_1 0.063(4) 0.070(4) 0.042(3) 0.003(3) 0.008(3) 0.037(3) C_1 0.054(4) 0.044(3) 0.033(3) -0.005(2) -0.005(2) 0.012(3) O_1 0.080(3) 0.045(2) 0.043(2) -0.0100(19) 0.006(2) 0.014(2) N_2 0.074(3) 0.042(3) 0.031(2) 0.0013(19) -0.002(2) 0.019(3) CN_2 0.086(5) 0.042(3) 0.049(3) -0.004(3) 0.001(3) 0.019(3) CA_2 0.114(5) 0.046(3) 0.041(3) 0.000(3) 0.013(3) 0.028(4) CB_2 0.090(4) 0.066(4) 0.033(3) 0.005(3) 0.008(3) 0.042(4) CG_2 0.101(5) 0.042(3) 0.032(3) -0.005(2) 0.002(3) 0.029(3) CD_2 0.078(4) 0.113(6) 0.052(4) 0.015(4) -0.001(3) 0.023(5) CE_2 0.089(4) 0.080(5) 0.050(4) -0.005(3) -0.004(3) 0.002(4) C_2 0.093(5) 0.044(3) 0.036(3) 0.002(3) 0.008(3) 0.023(4) O_2 0.107(4) 0.045(2) 0.037(2) -0.0044(19) 0.008(2) 0.033(3) OD1_3 0.092(7) 0.038(7) 0.049(9) 0.001(7) -0.026(7) 0.024(6) CD1_3 0.059(8) 0.054(8) 0.038(9) -0.005(8) 0.005(6) 0.018(7) OD2_3 0.065(9) 0.052(7) 0.093(11) -0.010(7) -0.012(7) 0.017(7) OE1_3 0.043(4) 0.053(5) 0.037(6) 0.001(4) 0.001(4) 0.025(4) CE1_3 0.045(6) 0.059(7) 0.071(10) 0.020(8) 0.019(8) 0.025(5) OE2_3 0.074(8) 0.082(7) 0.121(11) 0.014(8) 0.024(8) 0.050(7) CE2_3 0.064(8) 0.065(7) 0.127(17) 0.034(11) -0.018(11) 0.003(7) OD1_3 0.089(6) 0.058(8) 0.051(7) 0.002(6) -0.024(6) 0.030(6) CD1_3 0.091(10) 0.050(8) 0.064(10) -0.002(7) -0.028(8) 0.021(7) OD2_3 0.104(10) 0.067(7) 0.075(8) -0.014(5) -0.035(6) 0.037(7) OE1_3 0.046(4) 0.075(6) 0.058(6) 0.016(5) 0.002(4) 0.018(4) CE1_3 0.052(6) 0.105(8) 0.057(8) 0.040(7) 0.009(5) 0.051(6) OE2_3 0.104(7) 0.119(7) 0.088(7) 0.038(6) 0.039(6) 0.072(7) CE2_3 0.077(8) 0.126(9) 0.115(12) 0.072(10) 0.037(8) 0.058(7) N_3 0.128(5) 0.037(3) 0.029(2) -0.003(2) 0.008(3) 0.030(3) CA_3 0.047(3) 0.041(3) 0.037(3) -0.001(2) 0.008(2) 0.022(2) OB_3 0.073(3) 0.045(2) 0.038(2) 0.0082(17) 0.0203(18) 0.028(2) CG_3 0.090(4) 0.042(3) 0.024(2) -0.001(2) 0.007(3) 0.034(3) CD_3 0.081(3) 0.040(3) 0.037(3) -0.004(2) -0.017(2) 0.023(3) CE_3 0.043(3) 0.069(4) 0.043(3) 0.023(3) 0.000(2) 0.013(3) CZ_3 0.043(3) 0.042(3) 0.028(2) 0.004(2) 0.005(2) 0.014(2) CD2_3 0.087(5) 0.070(4) 0.075(4) -0.005(4) -0.025(4) 0.032(4) OZ1_3 0.050(2) 0.062(2) 0.0345(18) 0.0036(18) 0.0042(17) 0.029(2) CZ1_3 0.048(3) 0.054(4) 0.032(3) 0.006(3) 0.002(3) 0.022(3) OZ2_3 0.080(3) 0.050(2) 0.043(2) 0.010(2) 0.004(2) 0.020(2) CZ2_3 0.131(7) 0.071(5) 0.045(3) 0.001(3) -0.015(4) 0.046(5) C_3 0.052(3) 0.057(3) 0.064(4) 0.014(3) 0.014(3) 0.030(3) O_3 0.063(3) 0.071(3) 0.093(3) 0.023(3) 0.015(3) 0.037(3) N_4 0.047(3) 0.065(3) 0.084(4) 0.019(3) 0.017(3) 0.027(2) CN_4 0.058(4) 0.059(4) 0.114(6) 0.017(4) 0.014(4) 0.028(3) CA_4 0.053(3) 0.076(5) 0.087(5) 0.006(3) 0.010(3) 0.035(3) CB_4 0.050(3) 0.078(4) 0.083(4) 0.005(3) 0.010(3) 0.031(3) CG_4 0.049(3) 0.090(5) 0.087(4) 0.014(4) 0.010(3) 0.034(3) CD_4 0.061(4) 0.115(6) 0.094(5) -0.003(4) 0.007(3) 0.047(4) CE_4 0.069(4) 0.090(5) 0.084(5) -0.007(4) 0.009(4) 0.041(4) C_4 0.053(4) 0.055(4) 0.077(4) 0.005(3) 0.002(3) 0.027(3) O_4 0.071(3) 0.075(3) 0.097(3) 0.016(3) 0.001(3) 0.046(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; 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 N_1 C_4 1.335(7) 12_655 ? N_1 CG_1 1.455(7) . ? N_1 H0_1 0.88 . ? CA_1 CB_1 1.524(7) . ? CA_1 C_1 1.530(7) . ? CA_1 CZ_1 1.554(8) . ? CA_1 HA_1 1 . ? CB_1 CG_1 1.534(7) . ? CB_1 HB1_1 0.99 . ? CB_1 HB2_1 0.99 . ? CG_1 CD_1 1.523(8) . ? CG_1 HG_1 1 . ? CD_1 CE_1 1.519(8) . ? CD_1 HD1_1 0.99 . ? CD_1 HD2_1 0.99 . ? CE_1 CZ_1 1.523(8) . ? CE_1 HE1_1 0.99 . ? CE_1 HE2_1 0.99 . ? CZ_1 HZ1_1 0.99 . ? CZ_1 HZ2_1 0.99 . ? C_1 O_1 1.241(6) . ? C_1 N_2 1.324(7) . ? N_2 CG_2 1.463(7) . ? N_2 CN_2 1.464(7) . ? CN_2 HN1_2 0.98 . ? CN_2 HN2_2 0.98 . ? CN_2 HN3_2 0.98 . ? CA_2 CB_2 1.507(9) . ? CA_2 C_2 1.521(8) . ? CA_2 CE_2 1.533(11) . ? CA_2 HA_2 1 . ? CB_2 CG_2 1.511(8) . ? CB_2 HB1_2 0.99 . ? CB_2 HB2_2 0.99 . ? CG_2 CD_2 1.500(10) . ? CG_2 HG_2 1 . ? CD_2 CE_2 1.566(9) . ? CD_2 HD1_2 0.99 . ? CD_2 HD2_2 0.99 . ? CE_2 HE1_2 0.99 . ? CE_2 HE2_2 0.99 . ? C_2 O_2 1.224(7) . ? C_2 N_3 1.331(8) . ? OD1_3 CD1_3 1.33(2) . ? OD1_3 CD_3 1.44(2) . ? CD1_3 OD2_3 1.20(2) . ? CD1_3 CD2_3 1.50(2) . ? OE1_3 CE1_3 1.324(17) . ? OE1_3 CE_3 1.536(12) . ? CE1_3 OE2_3 1.203(16) . ? CE1_3 CE2_3 1.496(18) . ? CE2_3 HE2A_3 0.98 . ? CE2_3 HE2B_3 0.98 . ? CE2_3 HE2C_3 0.98 . ? OD1_3 CD1_3 1.309(19) . ? OD1_3 CD_3 1.471(17) . ? CD1_3 OD2_3 1.152(18) . ? CD1_3 CD2_3 1.469(18) . ? OE1_3 CE1_3 1.299(14) . ? OE1_3 CE_3 1.445(10) . ? CE1_3 OE2_3 1.232(15) . ? CE1_3 CE2_3 1.484(16) . ? CE2_3 HE2D_3 0.98 . ? CE2_3 HE2E_3 0.98 . ? CE2_3 HE2F_3 0.98 . ? N_3 CG_3 1.424(7) . ? N_3 H0_3 0.88 . ? CA_3 OB_3 1.428(6) . ? CA_3 C_3 1.522(8) . ? CA_3 CZ_3 1.523(7) . ? CA_3 HA_3 1 . ? OB_3 CG_3 1.437(7) . ? CG_3 CD_3 1.516(8) . ? CG_3 HG_3 1 . ? CD_3 CE_3 1.502(7) . ? CD_3 HD_3 1 . ? CE_3 CZ_3 1.516(8) . ? CE_3 HE_3 1 . ? CZ_3 OZ1_3 1.424(6) . ? CZ_3 HZ_3 1 . ? CD2_3 HD2A_3 0.98 . ? CD2_3 HD2B_3 0.98 . ? CD2_3 HD2C_3 0.98 . ? OZ1_3 CZ1_3 1.352(7) . ? CZ1_3 OZ2_3 1.189(7) . ? CZ1_3 CZ2_3 1.483(8) . ? CZ2_3 HZ2A_3 0.98 . ? CZ2_3 HZ2B_3 0.98 . ? CZ2_3 HZ2C_3 0.98 . ? C_3 O_3 1.229(7) . ? C_3 N_4 1.331(8) . ? N_4 CG_4 1.460(8) . ? N_4 CN_4 1.498(8) . ? CN_4 HN1_4 0.98 . ? CN_4 HN2_4 0.98 . ? CN_4 HN3_4 0.98 . ? CA_4 C_4 1.493(9) . ? CA_4 CE_4 1.530(9) . ? CA_4 CB_4 1.537(9) . ? CA_4 HA_4 1 . ? CB_4 CG_4 1.523(9) . ? CB_4 HB1_4 0.99 . ? CB_4 HB2_4 0.99 . ? CG_4 CD_4 1.561(10) . ? CG_4 HG_4 1 . ? CD_4 CE_4 1.512(10) . ? CD_4 HD1_4 0.99 . ? CD_4 HD2_4 0.99 . ? CE_4 HE1_4 0.99 . ? CE_4 HE2_4 0.99 . ? C_4 O_4 1.226(7) . ? C_4 N_1 1.335(7) 12_655 ? 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 C_4 N_1 CG_1 123.1(5) 12_655 . ? C_4 N_1 H0_1 118.4 12_655 . ? CG_1 N_1 H0_1 118.4 . . ? CB_1 CA_1 C_1 110.5(5) . . ? CB_1 CA_1 CZ_1 110.7(4) . . ? C_1 CA_1 CZ_1 109.5(5) . . ? CB_1 CA_1 HA_1 108.7 . . ? C_1 CA_1 HA_1 108.7 . . ? CZ_1 CA_1 HA_1 108.7 . . ? CA_1 CB_1 CG_1 112.2(4) . . ? CA_1 CB_1 HB1_1 109.2 . . ? CG_1 CB_1 HB1_1 109.2 . . ? CA_1 CB_1 HB2_1 109.2 . . ? CG_1 CB_1 HB2_1 109.2 . . ? HB1_1 CB_1 HB2_1 107.9 . . ? N_1 CG_1 CD_1 110.4(4) . . ? N_1 CG_1 CB_1 109.5(4) . . ? CD_1 CG_1 CB_1 111.5(4) . . ? N_1 CG_1 HG_1 108.5 . . ? CD_1 CG_1 HG_1 108.5 . . ? CB_1 CG_1 HG_1 108.5 . . ? CE_1 CD_1 CG_1 110.2(5) . . ? CE_1 CD_1 HD1_1 109.6 . . ? CG_1 CD_1 HD1_1 109.6 . . ? CE_1 CD_1 HD2_1 109.6 . . ? CG_1 CD_1 HD2_1 109.6 . . ? HD1_1 CD_1 HD2_1 108.1 . . ? CD_1 CE_1 CZ_1 112.1(5) . . ? CD_1 CE_1 HE1_1 109.2 . . ? CZ_1 CE_1 HE1_1 109.2 . . ? CD_1 CE_1 HE2_1 109.2 . . ? CZ_1 CE_1 HE2_1 109.2 . . ? HE1_1 CE_1 HE2_1 107.9 . . ? CE_1 CZ_1 CA_1 109.7(5) . . ? CE_1 CZ_1 HZ1_1 109.7 . . ? CA_1 CZ_1 HZ1_1 109.7 . . ? CE_1 CZ_1 HZ2_1 109.7 . . ? CA_1 CZ_1 HZ2_1 109.7 . . ? HZ1_1 CZ_1 HZ2_1 108.2 . . ? O_1 C_1 N_2 121.2(5) . . ? O_1 C_1 CA_1 118.4(5) . . ? N_2 C_1 CA_1 120.2(5) . . ? C_1 N_2 CG_2 119.1(5) . . ? C_1 N_2 CN_2 123.3(5) . . ? CG_2 N_2 CN_2 117.7(4) . . ? N_2 CN_2 HN1_2 109.5 . . ? N_2 CN_2 HN2_2 109.5 . . ? HN1_2 CN_2 HN2_2 109.5 . . ? N_2 CN_2 HN3_2 109.5 . . ? HN1_2 CN_2 HN3_2 109.5 . . ? HN2_2 CN_2 HN3_2 109.5 . . ? CB_2 CA_2 C_2 114.1(6) . . ? CB_2 CA_2 CE_2 104.3(5) . . ? C_2 CA_2 CE_2 108.6(6) . . ? CB_2 CA_2 HA_2 109.9 . . ? C_2 CA_2 HA_2 109.9 . . ? CE_2 CA_2 HA_2 109.9 . . ? CA_2 CB_2 CG_2 101.8(6) . . ? CA_2 CB_2 HB1_2 111.4 . . ? CG_2 CB_2 HB1_2 111.4 . . ? CA_2 CB_2 HB2_2 111.4 . . ? CG_2 CB_2 HB2_2 111.4 . . ? HB1_2 CB_2 HB2_2 109.3 . . ? N_2 CG_2 CD_2 112.8(6) . . ? N_2 CG_2 CB_2 116.9(5) . . ? CD_2 CG_2 CB_2 103.8(5) . . ? N_2 CG_2 HG_2 107.6 . . ? CD_2 CG_2 HG_2 107.6 . . ? CB_2 CG_2 HG_2 107.6 . . ? CG_2 CD_2 CE_2 102.4(7) . . ? CG_2 CD_2 HD1_2 111.3 . . ? CE_2 CD_2 HD1_2 111.3 . . ? CG_2 CD_2 HD2_2 111.3 . . ? CE_2 CD_2 HD2_2 111.3 . . ? HD1_2 CD_2 HD2_2 109.2 . . ? CA_2 CE_2 CD_2 106.1(6) . . ? CA_2 CE_2 HE1_2 110.5 . . ? CD_2 CE_2 HE1_2 110.5 . . ? CA_2 CE_2 HE2_2 110.5 . . ? CD_2 CE_2 HE2_2 110.5 . . ? HE1_2 CE_2 HE2_2 108.7 . . ? O_2 C_2 N_3 124.0(5) . . ? O_2 C_2 CA_2 119.8(5) . . ? N_3 C_2 CA_2 116.1(5) . . ? CD1_3 OD1_3 CD_3 120(2) . . ? OD2_3 CD1_3 OD1_3 123(2) . . ? OD2_3 CD1_3 CD2_3 128.5(19) . . ? OD1_3 CD1_3 CD2_3 108.8(17) . . ? CE1_3 OE1_3 CE_3 110.2(10) . . ? OE2_3 CE1_3 OE1_3 124.3(14) . . ? OE2_3 CE1_3 CE2_3 125.2(15) . . ? OE1_3 CE1_3 CE2_3 110.6(13) . . ? CE1_3 CE2_3 HE2A_3 109.5 . . ? CE1_3 CE2_3 HE2B_3 109.5 . . ? HE2A_3 CE2_3 HE2B_3 109.5 . . ? CE1_3 CE2_3 HE2C_3 109.5 . . ? HE2A_3 CE2_3 HE2C_3 109.5 . . ? HE2B_3 CE2_3 HE2C_3 109.5 . . ? CD1_3 OD1_3 CD_3 115.6(19) . . ? OD2_3 CD1_3 OD1_3 126.3(18) . . ? OD2_3 CD1_3 CD2_3 120.2(16) . . ? OD1_3 CD1_3 CD2_3 113.1(16) . . ? CE1_3 OE1_3 CE_3 126.7(11) . . ? OE2_3 CE1_3 OE1_3 120.7(12) . . ? OE2_3 CE1_3 CE2_3 121.9(12) . . ? OE1_3 CE1_3 CE2_3 117.1(13) . . ? CE1_3 CE2_3 HE2D_3 109.5 . . ? CE1_3 CE2_3 HE2E_3 109.5 . . ? HE2D_3 CE2_3 HE2E_3 109.5 . . ? CE1_3 CE2_3 HE2F_3 109.5 . . ? HE2D_3 CE2_3 HE2F_3 109.5 . . ? HE2E_3 CE2_3 HE2F_3 109.5 . . ? C_2 N_3 CG_3 121.9(5) . . ? C_2 N_3 H0_3 119.1 . . ? CG_3 N_3 H0_3 119.1 . . ? OB_3 CA_3 C_3 108.4(4) . . ? OB_3 CA_3 CZ_3 107.9(4) . . ? C_3 CA_3 CZ_3 111.2(5) . . ? OB_3 CA_3 HA_3 109.8 . . ? C_3 CA_3 HA_3 109.8 . . ? CZ_3 CA_3 HA_3 109.8 . . ? CA_3 OB_3 CG_3 110.5(4) . . ? N_3 CG_3 OB_3 108.4(5) . . ? N_3 CG_3 CD_3 110.9(5) . . ? OB_3 CG_3 CD_3 108.7(4) . . ? N_3 CG_3 HG_3 109.6 . . ? OB_3 CG_3 HG_3 109.6 . . ? CD_3 CG_3 HG_3 109.6 . . ? OD1_3 CD_3 CE_3 113.9(15) . . ? OD1_3 CD_3 CE_3 104.8(11) . . ? OD1_3 CD_3 CG_3 100.6(14) . . ? OD1_3 CD_3 CG_3 108.2(11) . . ? CE_3 CD_3 CG_3 112.6(5) . . ? OD1_3 CD_3 HD_3 109.8 . . ? OD1_3 CD_3 HD_3 111.5 . . ? CE_3 CD_3 HD_3 109.8 . . ? CG_3 CD_3 HD_3 109.8 . . ? OE1_3 CE_3 CD_3 117.0(6) . . ? OE1_3 CE_3 CZ_3 112.6(6) . . ? CD_3 CE_3 CZ_3 110.0(5) . . ? CD_3 CE_3 OE1_3 99.2(6) . . ? CZ_3 CE_3 OE1_3 99.4(6) . . ? OE1_3 CE_3 HE_3 84.7 . . ? CD_3 CE_3 HE_3 115.3 . . ? CZ_3 CE_3 HE_3 115.3 . . ? OE1_3 CE_3 HE_3 115.3 . . ? OZ1_3 CZ_3 CE_3 110.0(4) . . ? OZ1_3 CZ_3 CA_3 108.5(4) . . ? CE_3 CZ_3 CA_3 107.2(4) . . ? OZ1_3 CZ_3 HZ_3 110.4 . . ? CE_3 CZ_3 HZ_3 110.4 . . ? CA_3 CZ_3 HZ_3 110.4 . . ? CD1_3 CD2_3 HD2A_3 102.8 . . ? CD1_3 CD2_3 HD2A_3 109.5 . . ? CD1_3 CD2_3 HD2B_3 121.7 . . ? CD1_3 CD2_3 HD2B_3 109.5 . . ? HD2A_3 CD2_3 HD2B_3 109.5 . . ? CD1_3 CD2_3 HD2C_3 103.3 . . ? CD1_3 CD2_3 HD2C_3 109.5 . . ? HD2A_3 CD2_3 HD2C_3 109.5 . . ? HD2B_3 CD2_3 HD2C_3 109.5 . . ? CZ1_3 OZ1_3 CZ_3 116.3(4) . . ? OZ2_3 CZ1_3 OZ1_3 125.0(5) . . ? OZ2_3 CZ1_3 CZ2_3 124.1(6) . . ? OZ1_3 CZ1_3 CZ2_3 110.9(5) . . ? CZ1_3 CZ2_3 HZ2A_3 109.5 . . ? CZ1_3 CZ2_3 HZ2B_3 109.5 . . ? HZ2A_3 CZ2_3 HZ2B_3 109.5 . . ? CZ1_3 CZ2_3 HZ2C_3 109.5 . . ? HZ2A_3 CZ2_3 HZ2C_3 109.5 . . ? HZ2B_3 CZ2_3 HZ2C_3 109.5 . . ? O_3 C_3 N_4 123.0(6) . . ? O_3 C_3 CA_3 120.0(5) . . ? N_4 C_3 CA_3 116.9(5) . . ? C_3 N_4 CG_4 120.8(6) . . ? C_3 N_4 CN_4 122.3(6) . . ? CG_4 N_4 CN_4 116.8(6) . . ? N_4 CN_4 HN1_4 109.5 . . ? N_4 CN_4 HN2_4 109.5 . . ? HN1_4 CN_4 HN2_4 109.5 . . ? N_4 CN_4 HN3_4 109.5 . . ? HN1_4 CN_4 HN3_4 109.5 . . ? HN2_4 CN_4 HN3_4 109.5 . . ? C_4 CA_4 CE_4 112.3(6) . . ? C_4 CA_4 CB_4 110.4(6) . . ? CE_4 CA_4 CB_4 103.0(6) . . ? C_4 CA_4 HA_4 110.3 . . ? CE_4 CA_4 HA_4 110.3 . . ? CB_4 CA_4 HA_4 110.3 . . ? CG_4 CB_4 CA_4 104.6(6) . . ? CG_4 CB_4 HB1_4 110.8 . . ? CA_4 CB_4 HB1_4 110.8 . . ? CG_4 CB_4 HB2_4 110.8 . . ? CA_4 CB_4 HB2_4 110.8 . . ? HB1_4 CB_4 HB2_4 108.9 . . ? N_4 CG_4 CB_4 112.3(6) . . ? N_4 CG_4 CD_4 112.1(6) . . ? CB_4 CG_4 CD_4 105.9(6) . . ? N_4 CG_4 HG_4 108.8 . . ? CB_4 CG_4 HG_4 108.8 . . ? CD_4 CG_4 HG_4 108.8 . . ? CE_4 CD_4 CG_4 105.7(6) . . ? CE_4 CD_4 HD1_4 110.6 . . ? CG_4 CD_4 HD1_4 110.6 . . ? CE_4 CD_4 HD2_4 110.6 . . ? CG_4 CD_4 HD2_4 110.6 . . ? HD1_4 CD_4 HD2_4 108.7 . . ? CD_4 CE_4 CA_4 102.9(6) . . ? CD_4 CE_4 HE1_4 111.2 . . ? CA_4 CE_4 HE1_4 111.2 . . ? CD_4 CE_4 HE2_4 111.2 . . ? CA_4 CE_4 HE2_4 111.2 . . ? HE1_4 CE_4 HE2_4 109.1 . . ? O_4 C_4 N_1 121.3(6) . 12_655 ? O_4 C_4 CA_4 122.4(6) . . ? N_1 C_4 CA_4 116.3(6) 12_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 C_1 CA_1 CB_1 CG_1 175.6(5) . . . . ? CZ_1 CA_1 CB_1 CG_1 54.1(6) . . . . ? C_4 N_1 CG_1 CD_1 155.6(6) 12_655 . . . ? C_4 N_1 CG_1 CB_1 -81.3(7) 12_655 . . . ? CA_1 CB_1 CG_1 N_1 -176.8(4) . . . . ? CA_1 CB_1 CG_1 CD_1 -54.4(6) . . . . ? N_1 CG_1 CD_1 CE_1 177.0(5) . . . . ? CB_1 CG_1 CD_1 CE_1 55.1(6) . . . . ? CG_1 CD_1 CE_1 CZ_1 -58.0(7) . . . . ? CD_1 CE_1 CZ_1 CA_1 57.9(7) . . . . ? CB_1 CA_1 CZ_1 CE_1 -55.3(6) . . . . ? C_1 CA_1 CZ_1 CE_1 -177.3(5) . . . . ? CB_1 CA_1 C_1 O_1 -28.1(8) . . . . ? CZ_1 CA_1 C_1 O_1 94.1(7) . . . . ? CB_1 CA_1 C_1 N_2 155.3(5) . . . . ? CZ_1 CA_1 C_1 N_2 -82.5(7) . . . . ? O_1 C_1 N_2 CG_2 -1.6(9) . . . . ? CA_1 C_1 N_2 CG_2 174.9(5) . . . . ? O_1 C_1 N_2 CN_2 178.8(6) . . . . ? CA_1 C_1 N_2 CN_2 -4.7(9) . . . . ? C_2 CA_2 CB_2 CG_2 -155.4(6) . . . . ? CE_2 CA_2 CB_2 CG_2 -37.1(7) . . . . ? C_1 N_2 CG_2 CD_2 -109.4(7) . . . . ? CN_2 N_2 CG_2 CD_2 70.2(7) . . . . ? C_1 N_2 CG_2 CB_2 130.4(6) . . . . ? CN_2 N_2 CG_2 CB_2 -50.1(8) . . . . ? CA_2 CB_2 CG_2 N_2 172.3(6) . . . . ? CA_2 CB_2 CG_2 CD_2 47.4(7) . . . . ? N_2 CG_2 CD_2 CE_2 -165.1(5) . . . . ? CB_2 CG_2 CD_2 CE_2 -37.6(7) . . . . ? CB_2 CA_2 CE_2 CD_2 14.2(8) . . . . ? C_2 CA_2 CE_2 CD_2 136.2(6) . . . . ? CG_2 CD_2 CE_2 CA_2 14.3(8) . . . . ? CB_2 CA_2 C_2 O_2 45.8(10) . . . . ? CE_2 CA_2 C_2 O_2 -70.1(9) . . . . ? CB_2 CA_2 C_2 N_3 -137.5(7) . . . . ? CE_2 CA_2 C_2 N_3 106.7(7) . . . . ? CD_3 OD1_3 CD1_3 OD2_3 10(4) . . . . ? CD_3 OD1_3 CD1_3 CD2_3 -172(2) . . . . ? CE_3 OE1_3 CE1_3 OE2_3 -7(2) . . . . ? CE_3 OE1_3 CE1_3 CE2_3 173.7(12) . . . . ? CD_3 OD1_3 CD1_3 OD2_3 16(4) . . . . ? CD_3 OD1_3 CD1_3 CD2_3 -170.9(17) . . . . ? CE_3 OE1_3 CE1_3 OE2_3 -1.1(19) . . . . ? CE_3 OE1_3 CE1_3 CE2_3 -175.7(10) . . . . ? O_2 C_2 N_3 CG_3 6.7(12) . . . . ? CA_2 C_2 N_3 CG_3 -169.9(7) . . . . ? C_3 CA_3 OB_3 CG_3 -170.1(4) . . . . ? CZ_3 CA_3 OB_3 CG_3 69.4(5) . . . . ? C_2 N_3 CG_3 OB_3 -115.8(7) . . . . ? C_2 N_3 CG_3 CD_3 124.9(7) . . . . ? CA_3 OB_3 CG_3 N_3 176.9(4) . . . . ? CA_3 OB_3 CG_3 CD_3 -62.4(5) . . . . ? CD1_3 OD1_3 CD_3 OD1_3 -87(13) . . . . ? CD1_3 OD1_3 CD_3 CE_3 -109(3) . . . . ? CD1_3 OD1_3 CD_3 CG_3 130(3) . . . . ? CD1_3 OD1_3 CD_3 OD1_3 60(12) . . . . ? CD1_3 OD1_3 CD_3 CE_3 -140.5(19) . . . . ? CD1_3 OD1_3 CD_3 CG_3 99(2) . . . . ? N_3 CG_3 CD_3 OD1_3 -66.0(14) . . . . ? OB_3 CG_3 CD_3 OD1_3 175.0(14) . . . . ? N_3 CG_3 CD_3 OD1_3 -72.2(12) . . . . ? OB_3 CG_3 CD_3 OD1_3 168.8(11) . . . . ? N_3 CG_3 CD_3 CE_3 172.4(5) . . . . ? OB_3 CG_3 CD_3 CE_3 53.4(6) . . . . ? CE1_3 OE1_3 CE_3 CD_3 -122.5(11) . . . . ? CE1_3 OE1_3 CE_3 CZ_3 108.5(12) . . . . ? CE1_3 OE1_3 CE_3 OE1_3 178(2) . . . . ? OD1_3 CD_3 CE_3 OE1_3 64.6(16) . . . . ? OD1_3 CD_3 CE_3 OE1_3 60.9(13) . . . . ? CG_3 CD_3 CE_3 OE1_3 178.3(7) . . . . ? OD1_3 CD_3 CE_3 CZ_3 -165.3(14) . . . . ? OD1_3 CD_3 CE_3 CZ_3 -169.0(11) . . . . ? CG_3 CD_3 CE_3 CZ_3 -51.6(7) . . . . ? OD1_3 CD_3 CE_3 OE1_3 91.1(15) . . . . ? OD1_3 CD_3 CE_3 OE1_3 87.3(12) . . . . ? CG_3 CD_3 CE_3 OE1_3 -155.2(6) . . . . ? CE1_3 OE1_3 CE_3 OE1_3 29.2(12) . . . . ? CE1_3 OE1_3 CE_3 CD_3 -99.7(11) . . . . ? CE1_3 OE1_3 CE_3 CZ_3 148.0(10) . . . . ? OE1_3 CE_3 CZ_3 OZ1_3 -54.3(8) . . . . ? CD_3 CE_3 CZ_3 OZ1_3 173.3(5) . . . . ? OE1_3 CE_3 CZ_3 OZ1_3 -83.2(7) . . . . ? OE1_3 CE_3 CZ_3 CA_3 -172.0(7) . . . . ? CD_3 CE_3 CZ_3 CA_3 55.5(6) . . . . ? OE1_3 CE_3 CZ_3 CA_3 159.0(6) . . . . ? OB_3 CA_3 CZ_3 OZ1_3 177.0(4) . . . . ? C_3 CA_3 CZ_3 OZ1_3 58.3(6) . . . . ? OB_3 CA_3 CZ_3 CE_3 -64.3(6) . . . . ? C_3 CA_3 CZ_3 CE_3 177.0(5) . . . . ? OD2_3 CD1_3 CD2_3 CD1_3 86(7) . . . . ? OD1_3 CD1_3 CD2_3 CD1_3 -87(8) . . . . ? OD2_3 CD1_3 CD2_3 CD1_3 -121(9) . . . . ? OD1_3 CD1_3 CD2_3 CD1_3 62(7) . . . . ? CE_3 CZ_3 OZ1_3 CZ1_3 118.9(5) . . . . ? CA_3 CZ_3 OZ1_3 CZ1_3 -124.1(5) . . . . ? CZ_3 OZ1_3 CZ1_3 OZ2_3 -12.7(8) . . . . ? CZ_3 OZ1_3 CZ1_3 CZ2_3 165.0(5) . . . . ? OB_3 CA_3 C_3 O_3 -104.1(6) . . . . ? CZ_3 CA_3 C_3 O_3 14.3(8) . . . . ? OB_3 CA_3 C_3 N_4 78.7(7) . . . . ? CZ_3 CA_3 C_3 N_4 -162.9(5) . . . . ? O_3 C_3 N_4 CG_4 -1.7(10) . . . . ? CA_3 C_3 N_4 CG_4 175.4(5) . . . . ? O_3 C_3 N_4 CN_4 174.8(6) . . . . ? CA_3 C_3 N_4 CN_4 -8.1(9) . . . . ? C_4 CA_4 CB_4 CG_4 -156.8(6) . . . . ? CE_4 CA_4 CB_4 CG_4 -36.6(7) . . . . ? C_3 N_4 CG_4 CB_4 116.2(7) . . . . ? CN_4 N_4 CG_4 CB_4 -60.5(8) . . . . ? C_3 N_4 CG_4 CD_4 -124.6(7) . . . . ? CN_4 N_4 CG_4 CD_4 58.6(8) . . . . ? CA_4 CB_4 CG_4 N_4 139.3(6) . . . . ? CA_4 CB_4 CG_4 CD_4 16.6(8) . . . . ? N_4 CG_4 CD_4 CE_4 -113.1(7) . . . . ? CB_4 CG_4 CD_4 CE_4 9.7(8) . . . . ? CG_4 CD_4 CE_4 CA_4 -32.2(8) . . . . ? C_4 CA_4 CE_4 CD_4 161.5(6) . . . . ? CB_4 CA_4 CE_4 CD_4 42.7(7) . . . . ? CE_4 CA_4 C_4 O_4 -54.8(9) . . . . ? CB_4 CA_4 C_4 O_4 59.5(9) . . . . ? CE_4 CA_4 C_4 N_1 125.9(7) . . . 12_655 ? CB_4 CA_4 C_4 N_1 -119.8(7) . . . 12_655 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N_1 H0_1 OZ2_3 0.88 2.14 3.006(7) 168.9 7 N_3 H0_3 O_1 0.88 2.03 2.862(6) 156.7 7 # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF