#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010528.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_2010528 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 113 _journal_page_last 115 _publ_section_title ; Cyclic lipoundecapeptide tensin from Pseudomonas fluorescens strain 96.518 ; loop_ _publ_author_name 'Henriksen, Anette' 'Anthoni, Uffe' 'Nielsen, Tommy H.' 'S\/orensen, Jan' 'Christophersen, Carsten' 'Gajhede, Michael' _chemical_name_common 'Putidin' _chemical_formula_moiety 'C67 H115 N12 O20, C4 H8 O2, 2H2 O' _chemical_formula_sum 'C71 H127 N12 O24' _chemical_formula_weight 1532.84 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.245(10) _cell_length_b 21.984(10) _cell_length_c 30.732(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8948(8) _cell_formula_units_Z 4 _cell_measurement_temperature 122.0(2) _exptl_crystal_density_diffrn 1.138 _diffrn_ambient_temperature 122.0(2) 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C3 .1179(7) .8020(4) .1832(3) .045(2) Uani d P .723(7) A 1 C H3A .0636 .7792 .1697 .054 Uiso calc PR .723(7) A 1 H H3B .0914 .8415 .1915 .054 Uiso calc PR .723(7) A 1 H C4 .1530(8) .7686(5) .2238(3) .059(2) Uiso d P .723(7) A 1 C H4A .1733 .7277 .2158 .071 Uiso calc PR .723(7) A 1 H H4B .2118 .7892 .2355 .071 Uiso calc PR .723(7) A 1 H C5 .0747(7) .7649(4) .2583(3) .052(2) Uiso d P .723(7) A 1 C H5A .0187 .7406 .2477 .063 Uiso calc PR .723(7) A 1 H H5B .0494 .8054 .2643 .063 Uiso calc PR .723(7) A 1 H C6 .1146(11) .7370(6) .3003(4) .068(3) Uiso d P .723(7) A 1 C H6A .1718 .7609 .3101 .081 Uiso calc PR .723(7) A 1 H H6B .1391 .6964 .2939 .081 Uiso calc PR .723(7) A 1 H C7 .0387(7) .7327(4) .3376(3) .055(2) Uani d P .723(7) A 1 C H7A .0090 .7726 .3418 .066 Uiso calc PR .723(7) A 1 H H7B -.0151 .7054 .3288 .066 Uiso calc PR .723(7) A 1 H C8 .0793(9) .7112(6) .3803(4) .086(4) Uani d P .723(7) A 1 C H8A .1028 .6697 .3768 .103 Uiso calc PR .723(7) A 1 H H8B .1374 .7359 .3877 .103 Uiso calc PR .723(7) A 1 H C9 .0078(10) .7129(5) .4171(4) .079(3) Uani d P .723(7) A 1 C H9A .0404 .6976 .4428 .118 Uiso calc PR .723(7) A 1 H H9B -.0499 .6881 .4105 .118 Uiso calc PR .723(7) A 1 H H9C -.0136 .7540 .4220 .118 Uiso calc PR .723(7) A 1 H C3' .0918(16) .7944(9) .1681(6) .028(5) Uiso d P .277(7) A 2 C H3C .0575 .8319 .1758 .033 Uiso calc PR .277(7) A 2 H H3D .0540 .7757 .1446 .033 Uiso calc PR .277(7) A 2 H C4' .0891(17) .7514(9) .2078(6) .044(5) Uiso d P .277(7) A 2 C H4C .1212 .7133 .2001 .053 Uiso calc PR .277(7) A 2 H H4D .0194 .7429 .2153 .053 Uiso calc PR .277(7) A 2 H C5' .147(2) .7809(11) .2506(8) .056(6) Uiso d P .277(7) A 2 C H5C .2170 .7897 .2437 .067 Uiso calc PR .277(7) A 2 H H5D .1143 .8183 .2594 .067 Uiso calc PR .277(7) A 2 H C6' .141(3) .7322(17) .2882(12) .077(10) Uiso d P .277(7) A 2 C H6C .1390 .7543 .3155 .092 Uiso calc PR .277(7) A 2 H H6D .0760 .7118 .2854 .092 Uiso calc PR .277(7) A 2 H C7' .214(2) .6876(12) .2921(8) .062(6) Uiso d P .277(7) A 2 C H7C .2789 .7069 .2885 .074 Uiso calc PR .277(7) A 2 H H7D .2051 .6596 .2679 .074 Uiso calc PR .277(7) A 2 H C8' .218(3) .6485(15) .3356(11) .088(9) Uiso d P .277(7) A 2 C H8C .2378 .6747 .3594 .105 Uiso calc PR .277(7) A 2 H H8D .1503 .6335 .3419 .105 Uiso calc PR .277(7) A 2 H C9' .289(4) .595(2) .3333(14) .122(15) Uiso d P .277(7) A 2 C H9D .2870 .5728 .3602 .184 Uiso calc PR .277(7) A 2 H H9E .3568 .6095 .3285 .184 Uiso calc PR .277(7) A 2 H H9F .2699 .5687 .3098 .184 Uiso calc PR .277(7) A 2 H O .1788(3) .93968(14) .15981(10) .0327(7) Uani d . 1 . . O C .1578(4) .9172(2) .12374(15) .0338(10) Uani d . 1 . . C C1 .1807(6) .8513(2) .11253(18) .0468(14) Uani d . 1 . . C H1A .1241 .8349 .0963 .056 Uiso calc R 1 . . H H1B .2393 .8503 .0936 .056 Uiso calc R 1 . . H C2 .2004(4) .8107(2) .15093(17) .0373(11) Uani d . 1 . . C H2 .2562 .8296 .1669 .045 Uiso calc R 1 B 1 H O1 .2386(3) .75343(16) .13533(14) .0488(10) Uani d . 1 . . O N_1 .1186(3) .95061(18) .09162(12) .0319(8) Uani d . 1 . . N H0_1 .1068 .9341 .0667 .038 Uiso calc R 1 . . H CA_1 .0954(4) 1.0154(2) .09842(15) .0324(10) Uani d . 1 . . C HA_1 .0424 1.0186 .1206 .039 Uiso calc R 1 . . H C_1 .1866(4) 1.0499(2) .11389(14) .0311(10) Uani d . 1 . . C O_1 .1771(3) 1.09158(15) .14098(10) .0370(8) Uani d . 1 . . O CB_1 .0561(4) 1.0436(3) .05569(17) .0414(12) Uani d . 1 . . C HB1_1 .0510 1.0873 .0597 .050 Uiso calc R 1 . . H HB2_1 .1058 1.0364 .0331 .050 Uiso calc R 1 . . H CG_1 -.0464(6) 1.0200(3) .0396(2) .0575(17) Uani d . 1 . . C HG_1 -.0391 .9765 .0333 .069 Uiso calc R 1 . . H CD1_1 -.0734(7) 1.0522(3) -.0032(3) .078(3) Uani d . 1 . . C HD1A_1 -.0191 1.0473 -.0236 .118 Uiso calc R 1 . . H HD1B_1 -.0840 1.0947 .0022 .118 Uiso calc R 1 . . H HD1C_1 -.1339 1.0347 -.0150 .118 Uiso calc R 1 . . H CD2_1 -.1320(5) 1.0272(4) .0726(3) .076(2) Uani d . 1 . . C HD2A_1 -.1136 1.0074 .0993 .113 Uiso calc R 1 . . H HD2B_1 -.1924 1.0090 .0613 .113 Uiso calc R 1 . . H HD2C_1 -.1436 1.0696 .0780 .113 Uiso calc R 1 . . H N_2 .2760(3) 1.03586(16) .09652(11) .0290(8) Uani d . 1 . . N H0_2 .2796 1.0071 .0776 .035 Uiso calc R 1 . . H CA_2 .3669(4) 1.0681(2) .10879(15) .0323(10) Uani d . 1 . . C HA_2 .3517 1.1116 .1063 .039 Uiso calc R 1 . . H C_2 .3972(4) 1.0567(2) .15619(14) .0357(11) Uani d . 1 . . C O_2 .4504(4) 1.0938(2) .17522(12) .0612(13) Uani d . 1 . . O CB_2 .4538(4) 1.0554(2) .07804(15) .0336(10) Uani d . 1 . . C HB1_2 .4359 1.0707 .0494 .040 Uiso calc R 1 . . H HB2_2 .5122 1.0782 .0879 .040 Uiso calc R 1 . . H CG_2 .4834(4) .9894(2) .07372(15) .0334(10) Uani d . 1 . . C OD1_2 .5623(3) .9842(2) .04751(14) .0460(10) Uani d . 1 . . O OD2_2 .4412(3) .94763(15) .09161(11) .0380(8) Uani d . 1 . . O HD1_2 .569(7) .948(4) .042(3) .04(3) Uiso d . 1 . . H N_3 .3634(3) 1.00631(16) .17544(11) .0278(8) Uani d . 1 . . N H0_3 .3311 .9796 .1605 .033 Uiso calc R 1 . . H CA_3 .3809(4) .99638(19) .22142(14) .0285(9) Uani d . 1 . . C HA_3 .4498 1.0098 .2281 .034 Uiso calc R 1 . . H C_3 .3078(4) 1.03506(19) .24844(14) .0281(9) Uani d . 1 . . C O_3 .3387(3) 1.06449(14) .28036(10) .0307(7) Uani d . 1 . . O CB_3 .3740(5) .9281(2) .23162(15) .0370(11) Uani d . 1 . . C HB_3 .3056 .9130 .2262 .044 Uiso calc R 1 . . H OG1_3 .3994(3) .92265(15) .27750(10) .0378(8) Uani d D 1 . . O CG2_3 .4497(6) .8920(3) .20660(18) .0604(19) Uani d . 1 . . C HG2A_3 .4426 .8497 .2137 .091 Uiso calc R 1 . . H HG2B_3 .5165 .9054 .2140 .091 Uiso calc R 1 . . H HG2C_3 .4386 .8976 .1760 .091 Uiso calc R 1 . . H N_4 .2122(3) 1.03785(17) .23571(12) .0298(8) Uani d . 1 . . N H0_4 .1910 1.0157 .2145 .036 Uiso calc R 1 . . H CA_4 .1433(4) 1.0795(2) .25843(15) .0312(10) Uani d . 1 . . C HA_4 .1388 1.0665 .2889 .037 Uiso calc R 1 . . H C_4 .1842(4) 1.1445(2) .25742(14) .0305(10) Uani d . 1 . . C O_4 .1803(3) 1.17747(15) .29038(10) .0387(8) Uani d . 1 . . O CB_4 .0377(4) 1.0770(3) .23882(19) .0437(12) Uani d . 1 . . C HB1_4 -.0037 1.1075 .2530 .052 Uiso calc R 1 . . H HB2_4 .0423 1.0879 .2083 .052 Uiso calc R 1 . . H CG_4 -.0147(7) 1.0165(4) .2424(3) .081(2) Uani d . 1 . . C HG_4 .0195 .9910 .2209 .097 Uiso calc R 1 . . H CD1_4 -.1234(7) 1.0245(6) .2236(4) .120(4) Uani d . 1 . . C HD1A_4 -.1204 1.0486 .1976 .181 Uiso calc R 1 . . H HD1B_4 -.1652 1.0446 .2447 .181 Uiso calc R 1 . . H HD1C_4 -.1515 .9854 .2170 .181 Uiso calc R 1 . . H CD2_4 -.0072(10) .9840(6) .2801(5) .168(7) Uani d . 1 . . C HD2A_4 -.0438 .9465 .2772 .252 Uiso calc R 1 . . H HD2B_4 -.0352 1.0072 .3037 .252 Uiso calc R 1 . . H HD2C_4 .0625 .9754 .2860 .252 Uiso calc R 1 . . H CB_5 .2534(12) 1.2436(5) .1641(4) .028(3) Uani d P .681(9) C 1 C HB1_5 .3020 1.2184 .1488 .033 Uiso calc PR .681(9) C 1 H HB2_5 .1869 1.2339 .1528 .033 Uiso calc PR .681(9) C 1 H CG_5 .2769(7) 1.3120(3) .1544(2) .0337(18) Uani d P .681(9) C 1 C HG_5 .3475 1.3198 .1621 .040 Uiso calc PR .681(9) C 1 H CD1_5 .2654(8) 1.3206(4) .1049(2) .045(2) Uani d P .681(9) C 1 C HD1A_5 .3084 1.2923 .0900 .067 Uiso calc PR .681(9) C 1 H HD1B_5 .2842 1.3614 .0972 .067 Uiso calc PR .681(9) C 1 H HD1C_5 .1965 1.3135 .0967 .067 Uiso calc PR .681(9) C 1 H CD2_5 .2116(8) 1.3562(3) .1793(3) .052(2) Uani d P .681(9) C 1 C HD2A_5 .2225 1.3510 .2099 .078 Uiso calc PR .681(9) C 1 H HD2B_5 .1419 1.3487 .1726 .078 Uiso calc PR .681(9) C 1 H HD2C_5 .2288 1.3970 .1711 .078 Uiso calc PR .681(9) C 1 H CB_5' .244(4) 1.244(2) .1717(13) .063(17) Uiso d P .319(9) C 2 C HB3_5 .2804 1.2145 .1539 .076 Uiso calc PR .319(9) C 2 H HB4_5 .2771 1.2828 .1676 .076 Uiso calc PR .319(9) C 2 H CG_5' .134(3) 1.2492(15) .1529(10) .090(9) Uiso d P .319(9) C 2 C HG1_5 .0962 1.2129 .1613 .108 Uiso calc PR .319(9) C 2 H CD1_5' .087(3) 1.3098(19) .1799(13) .134(14) Uiso d P .319(9) C 2 C HD1D_5 .0855 1.3012 .2105 .201 Uiso calc PR .319(9) C 2 H HD1E_5 .0195 1.3178 .1699 .201 Uiso calc PR .319(9) C 2 H HD1F_5 .1286 1.3447 .1747 .201 Uiso calc PR .319(9) C 2 H CD2_5' .120(5) 1.260(3) .1094(17) .20(2) Uiso d P .319(9) C 2 C HD2D_5 .1545 1.2290 .0928 .298 Uiso calc PR .319(9) C 2 H HD2E_5 .1463 1.2990 .1019 .298 Uiso calc PR .319(9) C 2 H HD2F_5 .0491 1.2583 .1029 .298 Uiso calc PR .319(9) C 2 H N_5 .2203(3) 1.16454(17) .21948(12) .0324(9) Uani d . 1 . . N H0_5 .2224 1.1401 .1976 .039 Uiso calc R 1 . . H CA_5 .2567(4) 1.2273(2) .21401(14) .0339(11) Uani d . 1 . . C HA_5 .2092 1.2543 .2290 .041 Uiso calc R 1 D 1 H C_5 .3608(5) 1.2387(2) .23284(15) .0396(12) Uani d . 1 . . C O_5 .3965(4) 1.29016(18) .23369(14) .0591(13) Uani d . 1 . . O N_6 .4093(3) 1.19088(18) .25092(12) .0341(9) Uani d . 1 . . N H0_6 .3822 1.1554 .2501 .041 Uiso calc R 1 . . H CA_6 .5071(4) 1.1990(2) .27177(15) .0376(11) Uani d . 1 . . C HA_6 .5516 1.2208 .2517 .045 Uiso calc R 1 . . H C_6 .4983(4) 1.2358(2) .31367(15) .0315(10) Uani d . 1 . . C O_6 .5748(3) 1.25535(17) .33150(12) .0416(9) Uani d . 1 . . O CB_6 .5551(5) 1.1393(3) .28285(19) .0461(13) Uani d . 1 . . C HB1_6 .5524 1.1129 .2575 .055 Uiso calc R 1 . . H HB2_6 .6256 1.1460 .2899 .055 Uiso calc R 1 . . H OG_6 .5077(3) 1.10927(16) .31849(11) .0405(8) Uani d . 1 . . O HG_6 .4483 1.1028 .3126 .061 Uiso calc R 1 . . H N_7 .4066(3) 1.24178(17) .33158(11) .0285(8) Uani d . 1 . . N H0_7 .3557 1.2252 .3190 .034 Uiso calc R 1 . . H CA_7 .3907(4) 1.27548(19) .37170(14) .0277(9) Uani d . 1 . . C HA_7 .4341 1.3115 .3708 .033 Uiso calc R 1 . . H C_7 .4194(3) 1.2389(2) .41228(14) .0266(9) Uani d . 1 . . C O_7 .4144(3) 1.26287(15) .44844(10) .0337(7) Uani d . 1 . . O CB_7 .2809(4) 1.2976(2) .37321(17) .0342(10) Uani d . 1 . . C HB1_7 .2365 1.2636 .3671 .041 Uiso calc R 1 . . H HB2_7 .2659 1.3119 .4024 .041 Uiso calc R 1 . . H CG_7 .2592(5) 1.3485(3) .3409(2) .0494(14) Uani d . 1 . . C HG_7 .2912 1.3387 .3131 .059 Uiso calc R 1 . . H CD1_7 .1435(6) 1.3528(4) .3342(4) .100(3) Uani d . 1 . . C HD1A_7 .1184 1.3144 .3240 .150 Uiso calc R 1 . . H HD1B_7 .1287 1.3838 .3132 .150 Uiso calc R 1 . . H HD1C_7 .1116 1.3627 .3614 .150 Uiso calc R 1 . . H CD2_7 .3004(6) 1.4082(3) .3571(2) .0593(17) Uani d . 1 . . C HD2A_7 .2864 1.4395 .3362 .089 Uiso calc R 1 . . H HD2B_7 .3720 1.4048 .3612 .089 Uiso calc R 1 . . H HD2C_7 .2689 1.4183 .3843 .089 Uiso calc R 1 . . H N_8 .4500(3) 1.18165(16) .40652(11) .0257(7) Uani d . 1 . . N H0_8 .4488 1.1660 .3809 .031 Uiso calc R 1 . . H CA_8 .4855(3) 1.1452(2) .44301(14) .0270(9) Uani d . 1 . . C HA_8 .5338 1.1697 .4596 .032 Uiso calc R 1 . . H C_8 .4009(4) 1.12603(19) .47374(13) .0254(9) Uani d . 1 . . C O_8 .4215(3) 1.11024(16) .51113(10) .0355(8) Uani d . 1 . . O CB_8 .5411(4) 1.0893(2) .42575(15) .0314(10) Uani d . 1 . . C HB1_8 .4987 1.0689 .4045 .038 Uiso calc R 1 . . H HB2_8 .5530 1.0613 .4496 .038 Uiso calc R 1 . . H CG_8 .6423(4) 1.1056(2) .40452(16) .0350(10) Uani d . 1 . . C HG1_8 .6631 1.0724 .3857 .042 Uiso calc R 1 . . H HG2_8 .6334 1.1414 .3865 .042 Uiso calc R 1 . . H CD_8 .7249(4) 1.1178(2) .43772(15) .0327(10) Uani d . 1 . . C OE1_8 .7224(3) 1.09298(16) .47376(12) .0415(8) Uani d . 1 . . O NE2_8 .8010(3) 1.1529(2) .42516(15) .0426(10) Uani d . 1 . . N HE2A_8 .8511 1.1591 .4424 .051 Uiso calc R 1 . . H HE2B_8 .8002 1.1694 .3998 .051 Uiso calc R 1 . . H N_9 .3071(3) 1.12688(16) .45799(11) .0248(7) Uani d . 1 . . N H0_9 .2980 1.1390 .4317 .030 Uiso calc R 1 . . H CA_9 .2191(4) 1.1082(2) .48334(13) .0265(9) Uani d . 1 . . C HA_9 .2327 1.1164 .5141 .032 Uiso calc R 1 . . H C_9 .2017(3) 1.04007(19) .47778(13) .0254(9) Uani d . 1 . . C O_9 .1979(3) 1.00418(15) .50891(10) .0366(8) Uani d . 1 . . O CB_9 .1254(4) 1.1444(2) .46968(15) .0305(10) Uani d . 1 . . C HB1_9 .0713 1.1358 .4900 .037 Uiso calc R 1 . . H HB2_9 .1039 1.1305 .4412 .037 Uiso calc R 1 . . H CG_9 .1417(4) 1.2136(2) .46785(16) .0340(10) Uani d . 1 . . C HG_9 .1935 1.2215 .4458 .041 Uiso calc R 1 . . H CD1_9 .1795(4) 1.2392(2) .51022(19) .0441(13) Uani d . 1 . . C HD1A_9 .2405 1.2185 .5185 .066 Uiso calc R 1 . . H HD1B_9 .1292 1.2335 .5323 .066 Uiso calc R 1 . . H HD1C_9 .1930 1.2818 .5069 .066 Uiso calc R 1 . . H CD2_9 .0459(4) 1.2449(2) .45312(17) .0411(12) Uani d . 1 . . C HD2A_9 .0243 1.2278 .4259 .062 Uiso calc R 1 . . H HD2B_9 .0585 1.2876 .4495 .062 Uiso calc R 1 . . H HD2C_9 -.0058 1.2392 .4746 .062 Uiso calc R 1 . . H N_10 .1910(4) 1.02259(17) .43632(12) .0335(9) Uani d . 1 . . N H0_10 .1917 1.0508 .4169 .040 Uiso calc R 1 . . H CA_10 .1787(4) .9617(2) .42122(15) .0343(10) Uani d . 1 . . C HA_10 .1904 .9333 .4452 .041 Uiso calc R 1 . . H C_10 .2570(5) .9519(2) .38630(16) .0394(12) Uani d . 1 . . C O_10 .2770(4) .99305(17) .36062(14) .0663(15) Uani d . 1 . . O CB_10 .0700(5) .9528(3) .4031(2) .0542(15) Uani d . 1 . . C HB_10 .0605 .9828 .3799 .065 Uiso calc R 1 . . H CG1_10 -.0085(5) .9677(4) .4394(3) .070(2) Uani d . 1 . . C HG1A_10 -.0098 .9343 .4601 .083 Uiso calc R 1 . . H HG1B_10 .0135 1.0038 .4548 .083 Uiso calc R 1 . . H CG2_10 .0520(7) .8922(3) .3839(3) .075(2) Uani d . 1 . . C HG2A_10 -.0161 .8900 .3733 .112 Uiso calc R 1 . . H HG2B_10 .0622 .8615 .4056 .112 Uiso calc R 1 . . H HG2C_10 .0981 .8858 .3602 .112 Uiso calc R 1 . . H CD1_10 -.1168(6) .9783(4) .4223(4) .091(3) Uani d . 1 . . C HD1A_10 -.1608 .9874 .4462 .137 Uiso calc R 1 . . H HD1B_10 -.1401 .9423 .4077 .137 Uiso calc R 1 . . H HD1C_10 -.1167 1.0118 .4022 .137 Uiso calc R 1 . . H N_11 .3010(4) .89743(18) .38294(13) .0426(11) Uani d D 1 . . N H0_11 .2864 .8688 .4009 .051 Uiso calc R 1 . . H CA_11 .3744(5) .8875(2) .34815(16) .0467(14) Uani d D 1 . . C HA_11 .4359 .9113 .3529 .056 Uiso calc R 1 E 1 H C_11 .3280(5) .9013(2) .30415(16) .0436(13) Uani d D 1 . . C O_11 .2413(4) .8913(3) .29452(15) .0749(15) Uani d D 1 . . O CB_11 .3990(6) .8172(3) .3434(2) .0324(17) Uani d PD .664(9) F 1 C HB1_11 .3368 .7944 .3399 .039 Uiso calc PR .664(9) F 1 H HB2_11 .4405 .8105 .3178 .039 Uiso calc PR .664(9) F 1 H CG_11 .4543(7) .7957(3) .3836(2) .038(2) Uani d PD .664(9) F 1 C HG1_11 .4096 .7989 .4085 .046 Uiso calc PR .664(9) F 1 H HG2_11 .5117 .8221 .3888 .046 Uiso calc PR .664(9) F 1 H CD_11 .4919(9) .7294(5) .3798(3) .038(3) Uani d PD .664(9) F 1 C OE1_11 .5314(6) .7046(3) .41120(19) .0497(18) Uani d PD .664(9) F 1 O OE2_11 .4807(5) .7058(3) .34168(19) .0456(17) Uiso d PD .664(9) F 1 O HE2_11 .5013 .6707 .3419 .068 Uiso calc PR .664(9) F 1 H CB_11' .4427(11) .8338(6) .3582(5) .039(4) Uiso d PD .336(9) F 2 C HB3_11 .5007 .8340 .3389 .046 Uiso calc PR .336(9) F 2 H HB4_11 .4667 .8361 .3879 .046 Uiso calc PR .336(9) F 2 H CG_11' .3822(13) .7772(6) .3517(6) .050(5) Uiso d PD .336(9) F 2 C HG3_11 .3538 .7778 .3226 .060 Uiso calc PR .336(9) F 2 H HG4_11 .3264 .7774 .3721 .060 Uiso calc PR .336(9) F 2 H CD_11' .4407(12) .7189(6) .3574(5) .042(4) Uiso d PD .336(9) F 2 C OE1_11' .4164(10) .6780(5) .3318(4) .051(4) Uiso d PD .336(9) F 2 O OE2_11' .5106(16) .7173(11) .3856(8) .064(7) Uiso d PD .336(9) F 2 O HE2A_11 .5426 .6856 .3829 .096 Uiso calc PR .336(9) F 2 H C_12 .2493(10) .7925(4) .4874(3) .100(4) Uani d . 1 . . C C1_12 .2223(11) .8335(4) .5246(3) .119(4) Uani d . 1 . . C H1A_12 .2258 .8111 .5514 .178 Uiso calc R 1 . . H H1B_12 .1550 .8488 .5206 .178 Uiso calc R 1 . . H H1C_12 .2688 .8670 .5257 .178 Uiso calc R 1 . . H O_12 .2517(7) .8072(2) .44995(18) .107(3) Uani d . 1 . . O O1_12 .2722(7) .7370(3) .50026(19) .111(3) Uani d . 1 . . O C2_12 .3038(10) .6923(4) .4687(3) .101(4) Uani d . 1 . . C H2A_12 .2486 .6833 .4490 .121 Uiso calc R 1 . . H H2B_12 .3598 .7080 .4517 .121 Uiso calc R 1 . . H C3_12 .3341(8) .6382(4) .4911(3) .094(3) Uani d . 1 . . C H3A_12 .3553 .6082 .4703 .140 Uiso calc R 1 . . H H3B_12 .2782 .6227 .5076 .140 Uiso calc R 1 . . H H3C_12 .3891 .6474 .5104 .140 Uiso calc R 1 . . H O1_13 .2399(3) 1.11851(17) .36699(10) .0366(8) Uani d . 1 . . O H1_13 .209(5) 1.137(3) .346(2) .046(17) Uiso d . 1 . . H H2_13 .268(5) 1.091(3) .361(2) .04(2) Uiso d . 1 . . H O1_14 .6164(3) .8782(2) .02202(14) .0454(9) Uani d . 1 . . O H1_14 .607(6) .915(4) .033(3) .18(2) Uiso d . 1 . . H H2_14 .614(6) .845(3) .033(2) .07(2) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C3 .039(5) .033(4) .064(6) .007(3) -.010(4) .000(4) C7 .060(5) .045(4) .060(5) .001(4) .000(4) -.006(4) C8 .065(7) .093(8) .101(9) .013(6) .016(7) .055(7) C9 .090(8) .063(6) .083(7) -.008(6) .009(7) .019(6) O .0414(19) .0326(16) .0240(15) -.0060(15) -.0025(14) -.0046(12) C .039(3) .034(2) .028(2) -.005(2) .002(2) -.0070(19) C1 .073(4) .031(2) .036(3) -.003(3) -.003(3) -.009(2) C2 .038(3) .035(2) .039(3) .005(2) -.011(2) -.011(2) O1 .048(2) .0362(18) .063(2) .0086(18) -.006(2) -.0202(18) N_1 .039(2) .038(2) .0189(17) -.0013(18) -.0024(16) -.0103(15) CA_1 .035(2) .039(2) .024(2) .003(2) .001(2) -.0035(19) C_1 .042(3) .031(2) .0208(19) .002(2) -.001(2) -.0042(17) O_1 .048(2) .0371(17) .0258(16) .0053(16) -.0007(15) -.0117(13) CB_1 .047(3) .044(3) .033(3) -.001(3) -.008(2) -.006(2) CG_1 .066(4) .048(3) .059(4) .014(3) -.023(3) -.012(3) CD1_1 .088(6) .065(4) .083(5) .024(4) -.049(5) -.013(4) CD2_1 .048(4) .084(5) .095(6) -.003(4) -.018(4) -.007(5) N_2 .042(2) .0257(17) .0196(16) -.0043(17) .0008(17) -.0055(14) CA_2 .044(3) .023(2) .029(2) -.004(2) .004(2) -.0012(17) C_2 .046(3) .040(2) .021(2) -.014(2) .005(2) -.0050(18) O_2 .089(3) .069(3) .0262(18) -.053(3) -.003(2) -.0019(18) CB_2 .046(3) .033(2) .022(2) -.009(2) .003(2) .0013(18) CG_2 .042(3) .037(2) .022(2) .000(2) .007(2) -.0023(18) OD1_2 .047(2) .038(2) .053(2) .0033(18) .0212(19) .0004(17) OD2_2 .051(2) .0328(16) .0303(16) -.0005(16) .0110(16) .0011(14) N_3 .038(2) .0259(17) .0190(16) -.0034(16) .0002(16) -.0057(14) CA_3 .037(2) .028(2) .020(2) -.0001(19) .0016(19) -.0036(16) C_3 .041(3) .0240(19) .0194(19) -.0041(19) -.0007(19) -.0028(16) O_3 .0417(19) .0308(16) .0197(14) .0000(14) -.0043(14) -.0055(12) CB_3 .055(3) .029(2) .027(2) .009(2) -.001(2) -.0029(18) OG1_3 .056(2) .0349(16) .0224(15) .0074(17) .0021(16) .0045(13) CG2_3 .095(5) .052(3) .034(3) .037(4) .008(3) -.011(2) N_4 .035(2) .0303(18) .0244(17) -.0024(17) -.0011(16) -.0065(15) CA_4 .032(2) .037(2) .024(2) .002(2) .0052(19) -.0056(18) C_4 .036(2) .033(2) .023(2) .009(2) -.0011(19) -.0013(17) O_4 .057(2) .0341(16) .0247(16) .0096(17) .0031(16) -.0037(13) CB_4 .033(3) .058(3) .040(3) .000(3) .002(2) -.004(3) CG_4 .066(5) .082(5) .095(6) -.025(4) -.016(5) .006(5) CD1_4 .068(6) .130(9) .163(11) -.027(6) -.030(7) -.033(8) CD2_4 .118(10) .164(12) .222(16) -.097(9) -.060(10) .106(12) CB_5 .049(6) .025(4) .009(3) .009(3) -.006(3) .002(3) CG_5 .053(5) .028(3) .020(3) .007(3) .000(3) .005(2) CD1_5 .065(5) .046(4) .024(3) .006(4) -.005(4) .011(3) CD2_5 .069(6) .033(4) .053(5) .024(4) -.010(5) -.001(3) N_5 .047(2) .0281(18) .0220(17) -.0003(18) -.0006(18) -.0018(14) CA_5 .055(3) .027(2) .020(2) .000(2) -.002(2) -.0012(16) C_5 .062(3) .040(3) .017(2) -.007(3) -.004(2) .0041(19) O_5 .085(3) .040(2) .052(2) -.025(2) -.027(2) .0174(18) N_6 .046(2) .0336(19) .0222(18) -.0105(19) -.0069(18) .0030(15) CA_6 .043(3) .045(3) .025(2) -.015(2) .001(2) -.003(2) C_6 .036(3) .034(2) .025(2) -.012(2) -.001(2) .0045(18) O_6 .0373(19) .046(2) .041(2) -.0167(17) -.0027(16) -.0057(16) CB_6 .045(3) .052(3) .041(3) -.004(3) -.001(3) -.006(2) OG_6 .045(2) .0426(19) .0336(18) -.0065(17) -.0093(16) -.0002(15) N_7 .034(2) .0306(18) .0213(17) -.0123(17) -.0050(16) -.0002(14) CA_7 .036(2) .0228(19) .024(2) -.0059(19) -.0060(19) .0033(16) C_7 .029(2) .030(2) .021(2) -.0041(19) -.0002(17) .0037(17) O_7 .0434(19) .0350(16) .0227(15) .0061(15) -.0031(14) -.0029(12) CB_7 .036(3) .029(2) .037(2) -.002(2) -.004(2) .0074(19) CG_7 .046(3) .043(3) .059(4) -.002(3) -.021(3) .016(3) CD1_7 .061(5) .091(6) .148(9) .001(5) -.055(6) .044(6) CD2_7 .064(4) .038(3) .076(4) .004(3) -.011(4) .012(3) N_8 .0304(19) .0298(17) .0168(16) -.0012(16) -.0035(15) .0009(14) CA_8 .025(2) .032(2) .025(2) -.0017(18) -.0002(18) .0021(17) C_8 .030(2) .027(2) .0182(19) -.0013(18) .0003(18) -.0010(16) O_8 .0352(18) .0449(18) .0264(16) -.0049(16) -.0040(14) .0104(14) CB_8 .036(2) .032(2) .027(2) .001(2) .000(2) .0014(18) CG_8 .032(2) .041(2) .032(2) .001(2) .000(2) -.002(2) CD_8 .037(3) .032(2) .029(2) .007(2) -.001(2) -.0007(18) OE1_8 .044(2) .0410(18) .0395(18) .0003(17) -.0104(17) .0070(15) NE2_8 .035(2) .052(3) .041(2) -.006(2) -.003(2) -.001(2) N_9 .0279(19) .0324(18) .0141(15) -.0017(16) -.0009(14) .0017(14) CA_9 .032(2) .033(2) .0149(18) -.0038(19) .0031(17) -.0003(16) C_9 .027(2) .028(2) .0209(19) -.0012(18) -.0032(17) .0011(16) O_9 .052(2) .0347(16) .0231(15) -.0083(17) -.0036(15) .0058(13) CB_9 .027(2) .039(2) .025(2) -.002(2) .0026(18) -.0019(18) CG_9 .036(3) .036(2) .031(2) .006(2) .004(2) -.0012(19) CD1_9 .043(3) .036(3) .053(3) .003(2) -.003(3) -.014(2) CD2_9 .048(3) .038(3) .037(3) .015(3) .004(2) .001(2) N_10 .056(3) .0244(18) .0198(17) -.0001(19) .0026(18) .0012(14) CA_10 .048(3) .027(2) .028(2) -.001(2) .004(2) -.0043(18) C_10 .060(3) .027(2) .032(2) .003(2) .011(2) -.0039(19) O_10 .111(4) .0328(18) .055(2) .018(2) .046(3) .0111(17) CB_10 .053(4) .061(4) .048(3) -.016(3) .001(3) -.016(3) CG1_10 .051(4) .086(5) .072(5) -.010(4) .010(4) -.015(4) CG2_10 .070(5) .063(4) .092(6) .006(4) -.002(4) -.036(4) CD1_10 .063(5) .083(6) .128(8) .005(5) .009(5) -.023(6) N_11 .064(3) .0314(19) .032(2) .013(2) .012(2) .0091(17) CA_11 .061(4) .045(3) .034(3) .022(3) .009(3) .012(2) C_11 .065(4) .034(2) .032(3) .011(3) .005(3) -.008(2) O_11 .065(3) .116(4) .043(2) -.016(3) .014(2) -.016(3) CB_11 .045(4) .028(3) .024(3) .004(3) -.006(3) -.004(3) CG_11 .059(5) .028(3) .027(4) .013(4) .002(4) .008(3) CD_11 .052(6) .043(5) .020(4) .006(5) -.003(4) -.001(3) OE1_11 .081(5) .041(3) .027(3) .023(3) -.010(3) .007(2) C_12 .168(10) .061(4) .069(5) .036(6) .041(6) .025(4) C1_12 .200(13) .074(5) .082(6) .055(7) .043(8) .014(5) O_12 .186(7) .066(3) .069(3) .041(4) .054(4) .035(3) O1_12 .188(7) .070(3) .074(3) .060(4) .056(4) .033(3) C2_12 .147(10) .088(6) .068(5) .038(6) .047(6) .024(4) C3_12 .104(7) .072(5) .105(7) .034(5) .016(6) .003(5) O1_13 .059(2) .0319(17) .0187(15) .0045(18) -.0026(16) -.0022(13) O1_14 .047(2) .037(2) .052(2) .0053(19) .0148(19) .004(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C3 C2 . 1.488(11) no C3 C4 . 1.521(13) no C4 C5 . 1.484(13) no C5 C6 . 1.524(15) no C6 C7 . 1.526(16) no C7 C8 . 1.495(14) no C8 C9 . 1.476(16) no C3' C4' . 1.54(3) no C3' C2 . 1.57(2) no C4' C5' . 1.65(3) no C5' C6' . 1.58(4) no C6' C7' . 1.38(5) no C7' C8' . 1.59(4) no C8' C9' . 1.51(5) no O C . 1.246(6) no C N_1 . 1.336(6) no C C1 . 1.519(7) no C1 C2 . 1.503(7) no C2 O1 . 1.439(6) no N_1 CA_1 . 1.471(6) no CA_1 C_1 . 1.503(7) no CA_1 CB_1 . 1.544(7) no C_1 O_1 . 1.245(5) no C_1 N_2 . 1.335(6) no CB_1 CG_1 . 1.536(9) no CG_1 CD2_1 . 1.530(11) no CG_1 CD1_1 . 1.535(9) no N_2 CA_2 . 1.447(6) no CA_2 CB_2 . 1.516(7) no CA_2 C_2 . 1.532(6) no C_2 O_2 . 1.226(6) no C_2 N_3 . 1.333(6) no CB_2 CG_2 . 1.509(7) no CG_2 OD2_2 . 1.208(6) no CG_2 OD1_2 . 1.324(6) no N_3 CA_3 . 1.448(5) no CA_3 C_3 . 1.533(6) no CA_3 CB_3 . 1.535(6) no C_3 O_3 . 1.244(5) no C_3 N_4 . 1.327(7) no CB_3 OG1_3 . 1.455(6) no CB_3 CG2_3 . 1.492(7) no OG1_3 C_11 . 1.336(7) no N_4 CA_4 . 1.469(6) no CA_4 CB_4 . 1.524(7) no CA_4 C_4 . 1.529(7) no C_4 O_4 . 1.247(5) no C_4 N_5 . 1.335(6) no CB_4 CG_4 . 1.507(10) no CG_4 CD2_4 . 1.364(14) no CG_4 CD1_4 . 1.561(13) no CB_5 CG_5 . 1.564(14) no CB_5 CA_5 . 1.575(12) no CG_5 CD2_5 . 1.508(11) no CG_5 CD1_5 . 1.541(9) no CB_5' CA_5 . 1.36(4) no CB_5' CG_5' . 1.57(6) no CG_5' CD2_5' . 1.37(5) no CG_5' CD1_5' . 1.69(5) no N_5 CA_5 . 1.472(6) no CA_5 C_5 . 1.516(8) no C_5 O_5 . 1.226(6) no C_5 N_6 . 1.352(7) no N_6 CA_6 . 1.455(7) no CA_6 CB_6 . 1.498(8) no CA_6 C_6 . 1.526(7) no C_6 O_6 . 1.229(6) no C_6 N_7 . 1.340(6) no CB_6 OG_6 . 1.424(7) no N_7 CA_7 . 1.454(6) no CA_7 C_7 . 1.532(6) no CA_7 CB_7 . 1.533(7) no C_7 O_7 . 1.231(5) no C_7 N_8 . 1.335(6) no CB_7 CG_7 . 1.523(7) no CG_7 CD2_7 . 1.504(8) no CG_7 CD1_7 . 1.550(10) no N_8 CA_8 . 1.456(5) no CA_8 CB_8 . 1.527(6) no CA_8 C_8 . 1.525(6) no C_8 O_8 . 1.231(5) no C_8 N_9 . 1.333(6) no CB_8 CG_8 . 1.533(7) no CG_8 CD_8 . 1.520(7) no CD_8 OE1_8 . 1.235(6) no CD_8 NE2_8 . 1.326(7) no N_9 CA_9 . 1.461(6) no CA_9 C_9 . 1.525(6) no CA_9 CB_9 . 1.533(7) no C_9 O_9 . 1.241(5) no C_9 N_10 . 1.338(5) no CB_9 CG_9 . 1.538(7) no CG_9 CD1_9 . 1.504(7) no CG_9 CD2_9 . 1.513(7) no N_10 CA_10 . 1.426(6) no CA_10 C_10 . 1.508(7) no CA_10 CB_10 . 1.556(8) no C_10 O_10 . 1.230(6) no C_10 N_11 . 1.335(6) no CB_10 CG2_10 . 1.476(9) no CB_10 CG1_10 . 1.559(9) no CG1_10 CD1_10 . 1.545(11) no N_11 CA_11 . 1.461(6) no CA_11 C_11 . 1.516(7) no CA_11 CB_11' . 1.519(12) no CA_11 CB_11 . 1.585(8) no C_11 O_11 . 1.207(7) no CB_11 CG_11 . 1.513(9) no CG_11 CD_11 . 1.544(12) no CD_11 OE1_11 . 1.226(12) no CD_11 OE2_11 . 1.289(10) no CB_11' CG_11' . 1.494(16) no CG_11' CD_11' . 1.508(15) no CD_11' OE1_11' . 1.238(14) no CD_11' OE2_11' . 1.268(16) no C_12 O_12 . 1.197(9) no C_12 O1_12 . 1.318(9) no C_12 C1_12 . 1.499(12) no O1_12 C2_12 . 1.443(10) no C2_12 C3_12 . 1.432(11) no _cod_database_code 2010528