# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0001
_database_code_depnum_ccdc_archive 'CCDC 1050867'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 -x,y,1/2-z
_cell_length_a                   39.291
_cell_length_b                   40.149
_cell_length_c                   19.05
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30051.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CAB C -0.357892 -0.209841 -0.755899
CAK C -0.383954 -0.228372 -0.71233
CAC C -0.394949 -0.259506 -0.75212
NAH N -0.414113 -0.207525 -0.701464
CAJ C -0.416073 -0.18755 -0.644614
OAF O -0.392174 -0.185233 -0.602147
NAI N -0.445825 -0.169318 -0.638157
CAM C -0.452824 -0.148197 -0.575428
CAE C -0.481202 -0.165283 -0.531124
CAL C -0.462877 -0.112131 -0.592121
CAD C -0.472371 -0.0948708 -0.522358
CAG C -0.4331 -0.0940986 -0.62073
CAA C -0.44608 -0.0665017 -0.669601
OAD O -0.460409 -0.292383 -0.20887
CAJ C -0.450864 -0.298261 -0.269762
OAE O -0.448039 -0.326655 -0.295851
CAF C -0.444247 -0.268373 -0.317478
CAG C -0.412637 -0.274998 -0.363934
CAK C -0.404722 -0.243466 -0.405876
CAA C -0.371279 -0.248796 -0.451387
NAH N -0.432362 -0.234674 -0.454379
CAI C -0.44468 -0.20344 -0.460731
OAC O -0.435925 -0.180551 -0.421309
NAB N -0.468451 -0.198808 -0.512437
NAB N -0.201801 -0.140625 -0.564037
CAE C -0.21982 -0.119603 -0.515376
CAF C -0.254485 -0.13512 -0.491597
CAG C -0.281234 -0.129218 -0.547659
CAH C -0.311698 -0.110637 -0.517686
CAK C -0.331219 -0.131061 -0.464353
CAA C -0.363644 -0.109616 -0.444196
NAI N -0.343767 -0.162344 -0.494327
CAJ C -0.34593 -0.191385 -0.457372
OAD O -0.332136 -0.194598 -0.398737
NAC N -0.363466 -0.21684 -0.488552
CAA C -0.484663 -0.178832 -0.148608
CAG C -0.454351 -0.181074 -0.199053
CAM C -0.425948 -0.15806 -0.174644
CAB C -0.437884 -0.121721 -0.177426
CAN C -0.393803 -0.162244 -0.219526
NAJ N -0.399886 -0.153701 -0.293751
CAL C -0.3795 -0.132854 -0.328554
OAF O -0.355932 -0.118109 -0.299735
NAD N -0.386702 -0.128944 -0.39711
CAH C -0.381078 -0.199032 -0.216429
CAG C -0.245322 -0.25856 -0.226875
CAE C -0.24153 -0.283616 -0.175852
CAD C -0.217479 -0.280254 -0.123516
CAF C -0.197169 -0.252034 -0.121049
CAH C -0.201088 -0.226953 -0.17034
CAL C -0.224961 -0.230066 -0.2232
CAI C -0.229339 -0.202544 -0.275116
CAM C -0.258175 -0.179281 -0.250129
CAA C -0.255146 -0.144959 -0.288292
NAJ N -0.291618 -0.191958 -0.269552
CAK C -0.319079 -0.191012 -0.226665
OAC O -0.317069 -0.182394 -0.163778
NAB N -0.34873 -0.200999 -0.255851
CAA C -0.283321 -0.0156665 -0.150287
CAG C -0.318647 -0.0213702 -0.180051
CAM C -0.338702 -0.0426906 -0.129658
CAB C -0.344276 -0.0229892 -0.0618892
CAN C -0.319792 -0.0761158 -0.114802
NAJ N -0.313607 -0.093202 -0.181993
CAL C -0.284186 -0.108545 -0.199893
OAF O -0.258709 -0.108146 -0.162098
NAD N -0.283651 -0.123489 -0.263935
CAH C -0.344072 -0.0991548 -0.0700257
OAD O -0.33944 -0.278859 0.107821
CAJ C -0.313734 -0.270341 0.0756424
OAE O -0.292814 -0.289668 0.0478211
CAF C -0.307423 -0.23298 0.0725453
CAG C -0.275991 -0.226679 0.0296061
CAK C -0.271231 -0.189443 0.0193174
CAA C -0.236694 -0.185383 -0.0201573
NAH N -0.297904 -0.174797 -0.0251441
CAI C -0.310477 -0.143738 -0.0162728
OAC O -0.302383 -0.125357 0.0332806
NAB N -0.332314 -0.133502 -0.0661937
NAB N -0.0999206 -0.102193 -0.115852
CAE C -0.0887985 -0.0726537 -0.0768498
CAF C -0.119136 -0.0503121 -0.0558001
CAG C -0.146521 -0.0701132 -0.0176901
CAH C -0.177343 -0.0475226 -0.00608919
CAK C -0.20684 -0.0672489 0.0271914
CAA C -0.237356 -0.0432136 0.041522
NAI N -0.217911 -0.09507 -0.0190025
CAJ C -0.219718 -0.1271 0.00351703
OAD O -0.210862 -0.135071 0.0631491
NAC N -0.23135 -0.15004 -0.041312
CAA C -0.391156 -0.118881 0.24257
CAG C -0.356212 -0.11248 0.209395
CAM C -0.330558 -0.102418 0.26446
CAB C -0.337277 -0.0663522 0.287347
CAN C -0.293832 -0.104086 0.234329
NAJ N -0.291363 -0.0914087 0.161836
CAL C -0.267006 -0.0698143 0.141626
OAF O -0.247765 -0.0560158 0.184723
NAD N -0.265479 -0.0634132 0.0722304
CAH C -0.279681 -0.140849 0.231389
CAH C -0.136341 -0.167251 0.351703
CAF C -0.146903 -0.19562 0.388186
CAE C -0.162454 -0.221622 0.3527
CAG C -0.167239 -0.219157 0.280418
CAI C -0.156625 -0.190987 0.24383
CAP C -0.140846 -0.164934 0.279315
CAK C -0.129724 -0.1339 0.240155
CAQ C -0.158687 -0.107399 0.241153
NAM N -0.189686 -0.120176 0.20635
CAO C -0.219006 -0.126851 0.241573
OAD O -0.22178 -0.122642 0.306139
NAB N -0.244966 -0.138259 0.203095
CAJ C -0.146572 -0.0761158 0.203358
NAL N -0.175077 -0.0515575 0.200418
CAN C -0.170293 -0.0184063 0.197216
OAC O -0.141228 -0.00590296 0.196954
NAA N -0.198238 0.00074721 0.192019
O O -0.236949 -0.0459534 0.331651
O O -0.0777528 -0.0261025 0.142886
O O -0.0559667 -0.0834384 0.122204
O O -0.145707 -0.164411 0.0493434
O O -0.200987 -0.0743972 -0.190497
O O -0.150644 -0.158732 -0.362254
O O -0.125779 -0.120102 -0.501308
O O -0.125499 -0.0709102 -0.596268
O O -0.0859735 -0.133726 0.0620992
O O -0.0351987 -0.116764 0.251704
O O -0.113715 -0.0585065 -0.230129
O O -0.494487 -0.246355 -0.61821
O O -0.041307 -0.0158159 -0.0554851
O O -0.132956 -0.177363 -0.0935425
O O -0.287316 -0.238161 -0.390758
O O -0.0656636 -0.0788307 -0.651228
O O -0.000279961 -0.0767883 0.0207347
O O -0.19442 -0.0738742 -0.364879
O O -0.265149 -0.0427155 -0.367451
CAA C -0.556104 0.049291 -0.84225
CAE C -0.529584 0.0221921 -0.857106
CAF C -0.493495 0.0363891 -0.847604
CAG C -0.467688 0.0159654 -0.890491
CAH C -0.467968 -0.0207226 -0.866817
CAI C -0.4317 -0.0350441 -0.86519
CAJ C -0.41844 -0.0413207 -0.940517
CAK C -0.431267 -0.0748206 -0.970228
CAL C -0.417167 -0.103937 -0.926921
CAM C -0.414648 -0.135469 -0.972065
CAN C -0.406249 -0.165258 -0.924612
CAO C -0.393829 -0.195097 -0.969126
CAP C -0.425057 -0.219456 -0.977577
CAQ C -0.411441 -0.251685 -1.01338
CAR C -0.430453 -0.282545 -0.984349
CAS C -0.462165 -0.289917 -1.02939
NAT N -0.468604 -0.326332 -1.038
CAC C -0.443026 -0.341425 -1.08524
CAD C -0.468375 -0.343119 -0.968443
CAB C -0.502021 -0.330441 -1.07017
CL Cl -0.443535 -0.29201 -0.574851
CL Cl -0.500061 -0.201423 -0.750072
CL Cl -0.149932 -0.132082 -0.217478

#END
#HEADER    ----                                    15-JAN-15   xxxx              
#COMPND    oligourea-3-ctab                                                                   
#REMARK   3
#REMARK   3 REFINEMENT.
#REMARK   3   PROGRAM     : REFMAC 5.8.0073  
#REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK   3
#REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK   3
#REMARK   3  DATA USED IN REFINEMENT.
#REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.19
#REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :  28.08
#REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK   3   COMPLETENESS FOR RANGE        (%) :  99.06
#REMARK   3   NUMBER OF REFLECTIONS             :    4763
#REMARK   3
#REMARK   3  FIT TO DATA USED IN REFINEMENT.
#REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK   3   R VALUE     (WORKING + TEST SET) : 0.18680
#REMARK   3   R VALUE            (WORKING SET) :  0.18518
#REMARK   3   FREE R VALUE                     :  0.22025
#REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.6
#REMARK   3   FREE R VALUE TEST SET COUNT      :   283
#REMARK   3
#REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK   3   TOTAL NUMBER OF BINS USED           :      20
#REMARK   3   BIN RESOLUTION RANGE HIGH           :    1.190
#REMARK   3   BIN RESOLUTION RANGE LOW            :    1.221
#REMARK   3   REFLECTION IN BIN     (WORKING SET) :      316
#REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) :    89.62
#REMARK   3   BIN R VALUE           (WORKING SET) :    0.334
#REMARK   3   BIN FREE R VALUE SET COUNT          :       12
#REMARK   3   BIN FREE R VALUE                    :    0.382
#REMARK   3
#REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK   3   ALL ATOMS                :      159
#REMARK   3
#REMARK   3  B VALUES.
#REMARK   3   FROM WILSON PLOT           (A**2) : NULL
#REMARK   3   MEAN B VALUE      (OVERALL, A**2) :  22.034
#REMARK   3   OVERALL ANISOTROPIC B VALUE.
#REMARK   3    B11 (A**2) :     1.45
#REMARK   3    B22 (A**2) :    -1.81
#REMARK   3    B33 (A**2) :     0.36
#REMARK   3    B12 (A**2) :     0.00
#REMARK   3    B13 (A**2) :     0.00
#REMARK   3    B23 (A**2) :     0.00
#REMARK   3
#REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK   3   ESU BASED ON R VALUE                            (A):   0.049
#REMARK   3   ESU BASED ON FREE R VALUE                       (A):   0.049
#REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.047
#REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):   2.582
#REMARK   3
#REMARK   3 CORRELATION COEFFICIENTS.
#REMARK   3   CORRELATION COEFFICIENT FO-FC      :   0.971
#REMARK   3   CORRELATION COEFFICIENT FO-FC FREE :   0.969
#REMARK   3
#REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   137 ; 0.020 ; 0.023
#REMARK   3   BOND LENGTHS OTHERS               (A):   191 ; 0.015 ; 0.028
#REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   170 ; 1.942 ; 2.747
#REMARK   3   BOND ANGLES OTHERS          (DEGREES):   421 ; 1.287 ; 3.401
#REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    16 ; 0.102 ; 0.200
#REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   132 ; 0.049 ; 0.029
#REMARK   3   GENERAL PLANES OTHERS             (A):    42 ; 0.025 ; 0.028
#REMARK   3
#REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   137 ; 3.402 ; 2.005
#REMARK   3   SIDE-CHAIN BOND OTHER ATOMS  (A**2)  :   138 ; 3.393 ; 2.021
#REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS (A**2)  :   171 ; 4.145 ; 2.919
#REMARK   3   LONG RANGE B REFINED ATOMS (A**2)    :   132 ; 3.765 ;18.060
#REMARK   3   LONG RANGE B OTHER ATOMS (A**2)      :   133 ; 3.758 ;18.234
#REMARK   3
#REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
#REMARK   3   RIGID-BOND RESTRAINTS          (A**2):   321 ; 3.093 ; 3.000
#REMARK   3   SPHERICITY; FREE ATOMS         (A**2):     3 ;58.128 ; 5.000
#REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):   344 ;19.380 ; 5.000
#REMARK   3
#REMARK   3  NCS RESTRAINTS STATISTICS
#REMARK   3   NUMBER OF NCS GROUPS : NULL
#REMARK   3
#REMARK   3  TWIN DETAILS
#REMARK   3   NUMBER OF TWIN DOMAINS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  TLS DETAILS
#REMARK   3   NUMBER OF TLS GROUPS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  BULK SOLVENT MODELLING.
#REMARK   3   METHOD USED :  MASK
#REMARK   3   PARAMETERS FOR MASK CALCULATION
#REMARK   3   VDW PROBE RADIUS   :   1.20
#REMARK   3   ION PROBE RADIUS   :   0.80
#REMARK   3   SHRINKAGE RADIUS   :   0.80
#REMARK   3
#REMARK   3  OTHER REFINEMENT REMARKS:
#REMARK   3  HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
#REMARK   3  U VALUES      : REFINED INDIVIDUALLY
#REMARK   3
#LINKR        CAE UIX A   1                 NAB URG A   2                UIX-URG
#LINKR        CAA URG A   2                 NAC URK A   3                URG-URK
#LINKR        CAA URK A   3                 NAD UIY A   4                URK-UIY
#LINKR        CAH UIY A   4                 NAB URF A   5                UIY-URF
#LINKR        CAA URF A   5                 NAD UIY A   6                URF-UIY
#LINKR        CAH UIY A   6                 NAB URG A   7                UIY-URG
#LINKR        CAA URG A   7                 NAC URK A   8                URG-URK
#LINKR        CAA URK A   8                 NAD UIY A   9                URK-UIY
#LINKR        CAH UIY A   9                 NAB UFT A  10                UIY-UFT
#CRYST1   39.291   40.149   19.050  90.00  90.00  90.00 C 2 2 21                 
#SCALE1      0.025451  0.000000  0.000000        0.00000                         
#SCALE2     -0.000000  0.024907  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.052493        0.00000                         
#HETATM    1  CAB UIX A   1     -14.062  -8.425 -14.400  1.00 20.45           C
#ANISOU    1  CAB UIX A   1     2327   3243   2198   -321   -201    339       C
#HETATM    2  CAK UIX A   1     -15.086  -9.169 -13.570  1.00 22.48           C
#ANISOU    2  CAK UIX A   1     2562   4985    993   -764   -978   1107       C
#HETATM    3  CAC UIX A   1     -15.518 -10.419 -14.328  1.00 26.44           C
#ANISOU    3  CAC UIX A   1     2879   4282   2885     99   -506    608       C
#HETATM    4  NAH UIX A   1     -16.271  -8.332 -13.363  1.00 19.01           N
#ANISOU    4  NAH UIX A   1     1453   4764   1005   -680   -862    167       N
#HETATM    5  CAJ UIX A   1     -16.348  -7.530 -12.280  1.00 16.15           C
#ANISOU    5  CAJ UIX A   1      982   4067   1086   -292   -601    321       C
#HETATM    6  OAF UIX A   1     -15.409  -7.437 -11.471  1.00 14.89           O
#ANISOU    6  OAF UIX A   1      603   4184    867   -227   -261    168       O
#HETATM    7  NAI UIX A   1     -17.517  -6.798 -12.157  1.00 16.98           N
#ANISOU    7  NAI UIX A   1      996   4301   1152    -67   -801    449       N
#HETATM    8  CAM UIX A   1     -17.792  -5.950 -10.962  1.00 18.08           C
#ANISOU    8  CAM UIX A   1      920   4222   1728     43   -703    160       C
#HETATM    9  CAE UIX A   1     -18.907  -6.636 -10.118  1.00 18.57           C
#ANISOU    9  CAE UIX A   1     1289   3619   2144    -78   -281    -88       C
#HETATM   10  CAL UIX A   1     -18.187  -4.502 -11.280  1.00 20.20           C
#ANISOU   10  CAL UIX A   1     1781   3872   2019  -1143  -1322    522       C
#HETATM   11  CAD UIX A   1     -18.560  -3.809  -9.951  1.00 25.34           C
#ANISOU   11  CAD UIX A   1     2754   3899   2972   -251  -1027     42       C
#HETATM   12  CAG UIX A   1     -17.017  -3.778 -11.825  1.00 21.94           C
#ANISOU   12  CAG UIX A   1     2704   4773    857  -1980   -579   -191       C
#HETATM   13  CAA UIX A   1     -17.527  -2.670 -12.756  1.00 30.16           C
#ANISOU   13  CAA UIX A   1     3715   4802   2941   -856   -924     50       C
#HETATM   14  OAD URG A   2     -18.090 -11.739  -3.979  1.00 23.65           O
#ANISOU   14  OAD URG A   2     2322   4520   2141      7    497    978       O
#HETATM   15  CAJ URG A   2     -17.715 -11.975  -5.139  1.00 18.89           C
#ANISOU   15  CAJ URG A   2     1575   3345   2255   -245    129    375       C
#HETATM   16  OAE URG A   2     -17.604 -13.115  -5.636  1.00 21.96           O
#ANISOU   16  OAE URG A   2     1755   3077   3512   -377    121    483       O
#HETATM   17  CAF URG A   2     -17.455 -10.775  -6.048  1.00 15.63           C
#ANISOU   17  CAF URG A   2     1395   3021   1520   -323    235   -115       C
#HETATM   18  CAG URG A   2     -16.213 -11.041  -6.933  1.00 14.64           C
#ANISOU   18  CAG URG A   2      972   2986   1605      0    -84     63       C
#HETATM   19  CAK URG A   2     -15.902  -9.775  -7.732  1.00 12.51           C
#ANISOU   19  CAK URG A   2      576   2853   1321   -136   -171   -135       C
#HETATM   20  CAA URG A   2     -14.588  -9.989  -8.599  1.00 12.89           C
#ANISOU   20  CAA URG A   2      693   2745   1456     18    -87   -125       C
#HETATM   21  NAH URG A   2     -16.988  -9.422  -8.656  1.00 12.95           N
#ANISOU   21  NAH URG A   2      612   3189   1118   -277   -148    -92       N
#HETATM   22  CAI URG A   2     -17.472  -8.168  -8.777  1.00 13.01           C
#ANISOU   22  CAI URG A   2      254   3474   1213    -58     21    -89       C
#HETATM   23  OAC URG A   2     -17.128  -7.249  -8.026  1.00 13.41           O
#ANISOU   23  OAC URG A   2      353   3681   1060     -3    172   -166       O
#HETATM   24  NAB URG A   2     -18.406  -7.982  -9.762  1.00 14.15           N
#ANISOU   24  NAB URG A   2      333   3632   1410     19   -125    -99       N
#HETATM   25  NAB URK A   3      -7.929  -5.646 -10.745  1.00 21.27           N
#ANISOU   25  NAB URK A   3     1118   6326    638   -751   -201     94       N
#HETATM   26  CAE URK A   3      -8.637  -4.802  -9.818  1.00 21.82           C
#ANISOU   26  CAE URK A   3     1475   5977    835    -40   -667     30       C
#HETATM   27  CAF URK A   3      -9.999  -5.425  -9.365  1.00 22.85           C
#ANISOU   27  CAF URK A   3     2128   3964   2589   -116     62   -275       C
#HETATM   28  CAG URK A   3     -11.050  -5.188 -10.433  1.00 20.05           C
#ANISOU   28  CAG URK A   3     1191   3666   2762   -140    567   -171       C
#HETATM   29  CAH URK A   3     -12.247  -4.442  -9.862  1.00 16.74           C
#ANISOU   29  CAH URK A   3      995   3198   2167   -378    544     58       C
#HETATM   30  CAK URK A   3     -13.014  -5.262  -8.846  1.00 13.74           C
#ANISOU   30  CAK URK A   3      512   3178   1531    -91    287    -30       C
#HETATM   31  CAA URK A   3     -14.288  -4.401  -8.462  1.00 14.52           C
#ANISOU   31  CAA URK A   3     1044   2872   1601     55    442    -22       C
#HETATM   32  NAI URK A   3     -13.507  -6.518  -9.417  1.00 12.98           N
#ANISOU   32  NAI URK A   3      492   3206   1230    -45     98    -19       N
#HETATM   33  CAJ URK A   3     -13.592  -7.684  -8.713  1.00 11.64           C
#ANISOU   33  CAJ URK A   3      393   3054    974    143   -204   -175       C
#HETATM   34  OAD URK A   3     -13.050  -7.813  -7.596  1.00 12.60           O
#ANISOU   34  OAD URK A   3      589   3348    849     87   -173   -215       O
#HETATM   35  NAC URK A   3     -14.281  -8.706  -9.307  1.00 11.66           N
#ANISOU   35  NAC URK A   3      620   2912    898    105   -203    -31       N
#HETATM   36  CAA UIY A   4     -19.043  -7.180  -2.831  1.00 19.54           C
#ANISOU   36  CAA UIY A   4     1375   4058   1989     60    879    101       C
#HETATM   37  CAG UIY A   4     -17.852  -7.270  -3.792  1.00 15.18           C
#ANISOU   37  CAG UIY A   4      583   3343   1841    -49    350     49       C
#HETATM   38  CAM UIY A   4     -16.736  -6.346  -3.327  1.00 14.60           C
#ANISOU   38  CAM UIY A   4      855   3210   1479    -17    163    -61       C
#HETATM   39  CAB UIY A   4     -17.205  -4.887  -3.380  1.00 18.02           C
#ANISOU   39  CAB UIY A   4     1492   3409   1946    448    337     46       C
#HETATM   40  CAN UIY A   4     -15.473  -6.514  -4.182  1.00 11.90           C
#ANISOU   40  CAN UIY A   4      698   2895    927   -296    -74   -134       C
#HETATM   41  NAJ UIY A   4     -15.712  -6.171  -5.596  1.00 11.94           N
#ANISOU   41  NAJ UIY A   4      647   2862   1026   -315   -314   -152       N
#HETATM   42  CAL UIY A   4     -14.911  -5.334  -6.259  1.00 10.89           C
#ANISOU   42  CAL UIY A   4      641   2471   1026    105   -159    -82       C
#HETATM   43  OAF UIY A   4     -13.985  -4.742  -5.710  1.00 12.80           O
#ANISOU   43  OAF UIY A   4      583   3111   1166    -10    -31   -310       O
#HETATM   44  NAD UIY A   4     -15.194  -5.177  -7.565  1.00 11.51           N
#ANISOU   44  NAD UIY A   4      522   2877    974    187      6     19       N
#HETATM   45  CAH UIY A   4     -14.973  -7.991  -4.123  1.00 12.89           C
#ANISOU   45  CAH UIY A   4      799   2927   1172   -120     63     42       C
#HETATM   46  CAG URF A   5      -9.639 -10.381  -4.322  1.00 16.33           C
#ANISOU   46  CAG URF A   5     1023   3659   1521    682   -619   -555       C
#HETATM   47  CAE URF A   5      -9.490 -11.387  -3.350  1.00 18.25           C
#ANISOU   47  CAE URF A   5     1470   3094   2367    630   -214   -406       C
#HETATM   48  CAD URF A   5      -8.545 -11.252  -2.353  1.00 18.84           C
#ANISOU   48  CAD URF A   5     1869   3113   2173   1026   -362   -346       C
#HETATM   49  CAF URF A   5      -7.747 -10.119  -2.306  1.00 17.07           C
#ANISOU   49  CAF URF A   5     1336   3732   1418    731   -717   -493       C
#HETATM   50  CAH URF A   5      -7.901  -9.112  -3.245  1.00 15.94           C
#ANISOU   50  CAH URF A   5     1190   3355   1511    540   -277   -520       C
#HETATM   51  CAL URF A   5      -8.839  -9.237  -4.252  1.00 15.42           C
#ANISOU   51  CAL URF A   5      905   3488   1465    488    -79   -506       C
#HETATM   52  CAI URF A   5      -9.011  -8.132  -5.241  1.00 14.65           C
#ANISOU   52  CAI URF A   5      611   3408   1546    340    -47   -355       C
#HETATM   53  CAM URF A   5     -10.144  -7.198  -4.765  1.00 12.77           C
#ANISOU   53  CAM URF A   5      735   2730   1385    129   -138   -345       C
#HETATM   54  CAA URF A   5     -10.025  -5.820  -5.492  1.00 11.79           C
#ANISOU   54  CAA URF A   5      420   3043   1014     69     69   -224       C
#HETATM   55  NAJ URF A   5     -11.458  -7.707  -5.135  1.00 11.50           N
#ANISOU   55  NAJ URF A   5      719   2675    975    216   -157   -337       N
#HETATM   56  CAK URF A   5     -12.537  -7.669  -4.318  1.00 11.38           C
#ANISOU   56  CAK URF A   5      843   2507    973     72    -63   -131       C
#HETATM   57  OAC URF A   5     -12.458  -7.323  -3.120  1.00 11.75           O
#ANISOU   57  OAC URF A   5      692   2882    889     68    -47    -83       O
#HETATM   58  NAB URF A   5     -13.702  -8.070  -4.874  1.00 11.58           N
#ANISOU   58  NAB URF A   5      804   2533   1064    -84     39    -46       N
#HETATM   59  CAA UIY A   6     -11.132  -0.629  -2.863  1.00 24.42           C
#ANISOU   59  CAA UIY A   6     3091   3038   3149     90    390    -12       C
#HETATM   60  CAG UIY A   6     -12.520  -0.858  -3.430  1.00 26.27           C
#ANISOU   60  CAG UIY A   6     3406   3204   3370   -249    410     76       C
#HETATM   61  CAM UIY A   6     -13.308  -1.714  -2.470  1.00 22.46           C
#ANISOU   61  CAM UIY A   6     2861   3039   2632    168    551   -102       C
#HETATM   62  CAB UIY A   6     -13.527  -0.923  -1.179  1.00 26.53           C
#ANISOU   62  CAB UIY A   6     3674   3111   3293     13    464   -473       C
#HETATM   63  CAN UIY A   6     -12.565  -3.056  -2.187  1.00 13.90           C
#ANISOU   63  CAN UIY A   6      995   3262   1025   -148    -56   -134       C
#HETATM   64  NAJ UIY A   6     -12.322  -3.742  -3.467  1.00 13.01           N
#ANISOU   64  NAJ UIY A   6     1102   2842    996    -94    242     67       N
#HETATM   65  CAL UIY A   6     -11.166  -4.358  -3.808  1.00 11.76           C
#ANISOU   65  CAL UIY A   6     1138   2622    706    -10    -23     26       C
#HETATM   66  OAF UIY A   6     -10.165  -4.342  -3.088  1.00 12.36           O
#ANISOU   66  OAF UIY A   6      900   2831    962   -183     33     22       O
#HETATM   67  NAD UIY A   6     -11.145  -4.958  -5.028  1.00 11.89           N
#ANISOU   67  NAD UIY A   6      895   2694    927    152   -105   -211       N
#HETATM   68  CAH UIY A   6     -13.519  -3.981  -1.334  1.00 15.24           C
#ANISOU   68  CAH UIY A   6     1101   3497   1192    -17    466   -147       C
#HETATM   69  OAD URG A   7     -13.337 -11.196   2.054  1.00 28.46           O
#ANISOU   69  OAD URG A   7     1645   4910   4258   -536  -1333    366       O
#HETATM   70  CAJ URG A   7     -12.327 -10.854   1.441  1.00 19.97           C
#ANISOU   70  CAJ URG A   7     2033   3670   1885    667  -1121    141       C
#HETATM   71  OAE URG A   7     -11.505 -11.630   0.911  1.00 20.21           O
#ANISOU   71  OAE URG A   7     2290   2806   2580   -340   -382    -95       O
#HETATM   72  CAF URG A   7     -12.079  -9.354   1.382  1.00 21.99           C
#ANISOU   72  CAF URG A   7     2105   3705   2546   1796  -1033    200       C
#HETATM   73  CAG URG A   7     -10.844  -9.101   0.564  1.00 22.09           C
#ANISOU   73  CAG URG A   7     2070   3977   2346   1563  -1165   -102       C
#HETATM   74  CAK URG A   7     -10.657  -7.606   0.368  1.00 16.75           C
#ANISOU   74  CAK URG A   7     1589   3531   1243     56   -586    -72       C
#HETATM   75  CAA URG A   7      -9.300  -7.443  -0.384  1.00 15.72           C
#ANISOU   75  CAA URG A   7     1860   2927   1186  -1240   -511   -358       C
#HETATM   76  NAH URG A   7     -11.705  -7.018  -0.479  1.00 15.73           N
#ANISOU   76  NAH URG A   7     1962   3017    995    189   -888   -763       N
#HETATM   77  CAI URG A   7     -12.199  -5.771  -0.310  1.00 13.49           C
#ANISOU   77  CAI URG A   7     1372   2953    800   -289     -3   -199       C
#HETATM   78  OAC URG A   7     -11.881  -5.033   0.634  1.00 14.36           O
#ANISOU   78  OAC URG A   7     1425   3023   1008   -339     70   -270       O
#HETATM   79  NAB URG A   7     -13.057  -5.360  -1.261  1.00 13.54           N
#ANISOU   79  NAB URG A   7     1030   3097   1016   -194     34   -284       N
#HETATM   80  NAB URK A   8      -3.926  -4.103  -2.207  1.00 30.76           N
#ANISOU   80  NAB URK A   8     3610   3959   4117   -692   -231   -219       N
#HETATM   81  CAE URK A   8      -3.489  -2.917  -1.464  1.00 17.15           C
#ANISOU   81  CAE URK A   8     1263   3406   1846   -940    506    850       C
#HETATM   82  CAF URK A   8      -4.681  -2.020  -1.063  1.00 19.05           C
#ANISOU   82  CAF URK A   8     1861   3116   2258   -471    672    220       C
#HETATM   83  CAG URK A   8      -5.757  -2.815  -0.337  1.00 16.46           C
#ANISOU   83  CAG URK A   8     1168   2890   2193   -203    454     44       C
#HETATM   84  CAH URK A   8      -6.968  -1.908  -0.116  1.00 15.80           C
#ANISOU   84  CAH URK A   8     1143   2668   2191   -253    147     55       C
#HETATM   85  CAK URK A   8      -8.127  -2.700   0.518  1.00 13.98           C
#ANISOU   85  CAK URK A   8      873   2677   1762     89    195    118       C
#HETATM   86  CAA URK A   8      -9.326  -1.735   0.791  1.00 12.38           C
#ANISOU   86  CAA URK A   8      890   2532   1279     97     96    190       C
#HETATM   87  NAI URK A   8      -8.562  -3.817  -0.362  1.00 13.54           N
#ANISOU   87  NAI URK A   8     1241   2758   1144    110    339    187       N
#HETATM   88  CAJ URK A   8      -8.633  -5.103   0.067  1.00 11.37           C
#ANISOU   88  CAJ URK A   8      739   2588    991    161     74    -78       C
#HETATM   89  OAD URK A   8      -8.285  -5.423   1.203  1.00 12.15           O
#ANISOU   89  OAD URK A   8      909   2710    997     31     85    148       O
#HETATM   90  NAC URK A   8      -9.090  -6.024  -0.787  1.00 12.37           N
#ANISOU   90  NAC URK A   8      926   2735   1037     22     16    -63       N
#HETATM   91  CAA UIY A   9     -15.369  -4.773   4.621  1.00 23.13           C
#ANISOU   91  CAA UIY A   9     1730   3752   3306     12    737    473       C
#HETATM   92  CAG UIY A   9     -13.996  -4.516   3.989  1.00 19.94           C
#ANISOU   92  CAG UIY A   9     1661   3349   2562   -476    423     94       C
#HETATM   93  CAM UIY A   9     -12.988  -4.112   5.038  1.00 17.38           C
#ANISOU   93  CAM UIY A   9     1587   2979   2036   -745    639    386       C
#HETATM   94  CAB UIY A   9     -13.252  -2.664   5.474  1.00 20.87           C
#ANISOU   94  CAB UIY A   9     1607   3084   3236  -1319   1143    225       C
#HETATM   95  CAN UIY A   9     -11.545  -4.179   4.464  1.00 13.04           C
#ANISOU   95  CAN UIY A   9     1092   2831   1030   -512   -195    165       C
#HETATM   96  NAJ UIY A   9     -11.448  -3.670   3.083  1.00 11.44           N
#ANISOU   96  NAJ UIY A   9      891   2637    816   -440   -341   -147       N
#HETATM   97  CAL UIY A   9     -10.491  -2.803   2.698  1.00 11.12           C
#ANISOU   97  CAL UIY A   9      779   2416   1027   -103   -354    201       C
#HETATM   98  OAF UIY A   9      -9.735  -2.249   3.519  1.00 12.49           O
#ANISOU   98  OAF UIY A   9      876   2918    951   -146   -304      0       O
#HETATM   99  NAD UIY A   9     -10.431  -2.546   1.376  1.00 11.16           N
#ANISOU   99  NAD UIY A   9      883   2370    984      8   -128     24       N
#HETATM  100  CAH UIY A   9     -10.989  -5.655   4.408  1.00 13.68           C
#ANISOU  100  CAH UIY A   9     1188   2829   1179   -527     94    151       C
#HETATM  101  CAH UFT A  10      -5.357  -6.715   6.700  1.00 18.54           C
#ANISOU  101  CAH UFT A  10     1501   2906   2636   -405   -620    373       C
#HETATM  102  CAF UFT A  10      -5.772  -7.854   7.395  1.00 20.72           C
#ANISOU  102  CAF UFT A  10     2267   2894   2710    -45   -143    557       C
#HETATM  103  CAE UFT A  10      -6.383  -8.898   6.719  1.00 25.67           C
#ANISOU  103  CAE UFT A  10     4244   1898   3610  -1140    408   1134       C
#HETATM  104  CAG UFT A  10      -6.571  -8.799   5.342  1.00 19.89           C
#ANISOU  104  CAG UFT A  10     1471   2573   3511     60    251    161       C
#HETATM  105  CAI UFT A  10      -6.154  -7.668   4.645  1.00 18.86           C
#ANISOU  105  CAI UFT A  10     1659   2729   2779    209    130     31       C
#HETATM  106  CAP UFT A  10      -5.534  -6.622   5.321  1.00 16.47           C
#ANISOU  106  CAP UFT A  10      420   3388   2449    162    -56   -149       C
#HETATM  107  CAK UFT A  10      -5.097  -5.376   4.575  1.00 19.36           C
#ANISOU  107  CAK UFT A  10      805   3556   2992   -368  -1028    -43       C
#HETATM  108  CAQ UFT A  10      -6.235  -4.312   4.594  1.00 15.33           C
#ANISOU  108  CAQ UFT A  10     1016   3101   1705   -265   -292    266       C
#HETATM  109  NAM UFT A  10      -7.453  -4.825   3.931  1.00 13.82           N
#ANISOU  109  NAM UFT A  10     1128   2819   1302    -91   -324    222       N
#HETATM  110  CAO UFT A  10      -8.605  -5.093   4.602  1.00 12.94           C
#ANISOU  110  CAO UFT A  10     1223   2808    883      4   -255     99       C
#HETATM  111  OAD UFT A  10      -8.714  -4.924   5.832  1.00 13.68           O
#ANISOU  111  OAD UFT A  10      964   3397    833    -23   -398    115       O
#HETATM  112  NAB UFT A  10      -9.625  -5.551   3.869  1.00 12.12           N
#ANISOU  112  NAB UFT A  10     1047   2646    910    -83   -112    161       N
#HETATM  113  CAJ UFT A  10      -5.759  -3.056   3.874  1.00 17.23           C
#ANISOU  113  CAJ UFT A  10     1243   3070   2234   -890  -1160    283       C
#HETATM  114  NAL UFT A  10      -6.879  -2.070   3.818  1.00 16.22           N
#ANISOU  114  NAL UFT A  10     1448   2926   1786   -493   -616    387       N
#HETATM  115  CAN UFT A  10      -6.691  -0.739   3.757  1.00 16.19           C
#ANISOU  115  CAN UFT A  10     1114   2925   2112   -330   -467    302       C
#HETATM  116  OAC UFT A  10      -5.549  -0.237   3.752  1.00 17.89           O
#ANISOU  116  OAC UFT A  10     1224   2845   2728   -450   -336    349       O
#HETATM  117  NAA UFT A  10      -7.789   0.030   3.658  1.00 15.95           N
#ANISOU  117  NAA UFT A  10     1639   2497   1921    -28   -312    -29       N
#HETATM  118  O   HOH B   1      -9.310  -1.845   6.318  1.00 30.43           O
#ANISOU  118  O   HOH B   1     3452   5765   2343  -1019    261   -865       O
#HETATM  119  O   HOH B   2      -3.055  -1.048   2.722  1.00 33.01           O
#ANISOU  119  O   HOH B   2      942   4832   6768   -128    806   1291       O
#HETATM  120  O   HOH B   3      -2.199  -3.350   2.328  1.00 36.11           O
#ANISOU  120  O   HOH B   3     1026   4228   8466     81   -212    402       O
#HETATM  121  O   HOH B   4      -5.725  -6.601   0.940  1.00 19.07           O
#ANISOU  121  O   HOH B   4     1490   3628   2127    681      2     -7       O
#HETATM  122  O   HOH B   8      -7.897  -2.987  -3.629  1.00 20.69           O
#ANISOU  122  O   HOH B   8     1112   3199   3548   -317   -134    105       O
#HETATM  123  O   HOH B   9      -5.919  -6.373  -6.901  1.00 46.02           O
#ANISOU  123  O   HOH B   9     9987   4233   3265  -2263  -1180    -38       O
#HETATM  124  O   HOH B  10      -4.942  -4.822  -9.550  1.00 25.63           O
#ANISOU  124  O   HOH B  10     1601   3650   4485   -395   1087  -1114       O
#HETATM  125  O   HOH B  11      -4.931  -2.847 -11.359  1.00 33.61           O
#ANISOU  125  O   HOH B  11     3612   5140   4016    202  -1025  -1369       O
#HETATM  126  O   HOH B  13      -3.378  -5.369   1.183  1.00 27.56           O
#ANISOU  126  O   HOH B  13     1488   4472   4509    287    757    435       O
#HETATM  127  O   HOH B  14      -1.383  -4.688   4.795  1.00 55.38           O
#ANISOU  127  O   HOH B  14     1268   4329  15445   -433  -2719  -1481       O
#HETATM  128  O   HOH B  16      -4.468  -2.349  -4.384  1.00 33.94           O
#ANISOU  128  O   HOH B  16     2202   4045   6648    397    591  -1115       O
#HETATM  129  O   HOH B  21     -19.429  -9.891 -11.777  1.00 37.46           O
#ANISOU  129  O   HOH B  21     2601   6810   4821   -821    937   1170       O
#HETATM  130  O   HOH B  22      -1.623  -0.635  -1.057  1.00 33.09           O
#ANISOU  130  O   HOH B  22     3480   5008   4083   1112  -1075    323       O
#HETATM  131  O   HOH B  25      -5.224  -7.121  -1.782  1.00 23.43           O
#ANISOU  131  O   HOH B  25     1786   4970   2145    196   -420   -414       O
#HETATM  132  O   HOH B  29     -11.289  -9.562  -7.444  1.00 34.07           O
#ANISOU  132  O   HOH B  29     3853   6091   2999    938    564    108       O
#HETATM  133  O   HOH B  30      -2.580  -3.165 -12.406  1.00 41.39           O
#ANISOU  133  O   HOH B  30     2754   6146   6825   1259  -2167  -2034       O
#HETATM  134  O   HOH B  34      -0.011  -3.083   0.395  1.00 48.36           O
#ANISOU  134  O   HOH B  34     1837   5756  10778    172   1325   1061       O
#HETATM  135  O   HOH B  36      -7.639  -2.966  -6.951  1.00 54.08           O
#ANISOU  135  O   HOH B  36     7358  10406   2781  -4321    338   -518       O
#HETATM  136  O   HOH B  37     -10.418  -1.715  -7.000  1.00 54.23           O
#ANISOU  136  O   HOH B  37    12221   4488   3892  -2127   -227    109       O
#HETATM  137  CAA DRG C   1     -21.850   1.979 -16.045  1.00 58.75           C
#ANISOU  137  CAA DRG C   1     7122   7644   7554    259   -100     14       C
#HETATM  138  CAE DRG C   1     -20.808   0.891 -16.328  1.00 61.64           C
#ANISOU  138  CAE DRG C   1     7669   7474   8274    186   -188   -374       C
#HETATM  139  CAF DRG C   1     -19.390   1.461 -16.147  1.00 63.09           C
#ANISOU  139  CAF DRG C   1     7183   8011   8775    170    651    217       C
#HETATM  140  CAG DRG C   1     -18.376   0.641 -16.964  1.00 59.72           C
#ANISOU  140  CAG DRG C   1     7502   7349   7838   -456    644    111       C
#HETATM  141  CAH DRG C   1     -18.387  -0.832 -16.513  1.00 55.25           C
#ANISOU  141  CAH DRG C   1     6240   7103   7648   -144    500   -120       C
#HETATM  142  CAI DRG C   1     -16.962  -1.407 -16.482  1.00 47.80           C
#ANISOU  142  CAI DRG C   1     5433   7067   5661   -805    979    255       C
#HETATM  143  CAJ DRG C   1     -16.441  -1.659 -17.917  1.00 46.49           C
#ANISOU  143  CAJ DRG C   1     4958   6917   5787   -816   1085    296       C
#HETATM  144  CAK DRG C   1     -16.945  -3.004 -18.483  1.00 42.34           C
#ANISOU  144  CAK DRG C   1     4314   7100   4670   -614   1473   -110       C
#HETATM  145  CAL DRG C   1     -16.391  -4.173 -17.658  1.00 36.94           C
#ANISOU  145  CAL DRG C   1     3029   8494   2512   -710   2301    173       C
#HETATM  146  CAM DRG C   1     -16.292  -5.439 -18.518  1.00 34.99           C
#ANISOU  146  CAM DRG C   1     1749  10483   1062   -890    972   -385       C
#HETATM  147  CAN DRG C   1     -15.962  -6.635 -17.614  1.00 39.49           C
#ANISOU  147  CAN DRG C   1     2469  11717    818  -4222   -307    584       C
#HETATM  148  CAO DRG C   1     -15.474  -7.833 -18.462  1.00 37.48           C
#ANISOU  148  CAO DRG C   1     1108  10532   2598   2326    897   3718       C
#HETATM  149  CAP DRG C   1     -16.701  -8.811 -18.623  1.00 35.89           C
#ANISOU  149  CAP DRG C   1     1965   9566   2104   3386    990   2671       C
#HETATM  150  CAQ DRG C   1     -16.166 -10.105 -19.305  1.00 39.09           C
#ANISOU  150  CAQ DRG C   1     4099   6220   4534   1015    192   1648       C
#HETATM  151  CAR DRG C   1     -16.913 -11.344 -18.752  1.00 37.57           C
#ANISOU  151  CAR DRG C   1     3183   6174   4918    757    882    597       C
#HETATM  152  CAS DRG C   1     -18.159 -11.640 -19.610  1.00 40.95           C
#ANISOU  152  CAS DRG C   1     4618   6063   4876     -8    408    241       C
#HETATM  153  NAT DRG C   1     -18.412 -13.102 -19.774  1.00 40.39           N
#ANISOU  153  NAT DRG C   1     5111   5801   4432    317    357    110       N
#HETATM  154  CAC DRG C   1     -17.407 -13.708 -20.674  1.00 38.74           C
#ANISOU  154  CAC DRG C   1     4149   5629   4940    335    175    240       C
#HETATM  155  CAD DRG C   1     -18.403 -13.776 -18.449  1.00 39.99           C
#ANISOU  155  CAD DRG C   1     4822   5628   4744    218    845    395       C
#HETATM  156  CAB DRG C   1     -19.725 -13.267 -20.387  1.00 42.58           C
#ANISOU  156  CAB DRG C   1     5510   5681   4985     15   -150   -281       C
#HETATM  157 CL   CL  E   2     -17.427 -11.724 -10.951  1.00 28.45          CL
#ANISOU  157 CL   CL  E   2     2155   5998   2656   -990    181   -968      CL
#HETATM  158 CL   CL  E   3     -19.648  -8.087 -14.289  0.50 33.59          CL
#ANISOU  158 CL   CL  E   3     3801   3551   5410   -876  -4277   1116      CL
#HETATM  159 CL   CL  F   1      -5.891  -5.303  -4.143  1.00 35.42          CL
#ANISOU  159 CL   CL  F   1     1782   5648   6027    -91    759   -904      CL

_chemical_name_systematic        Oligourea-3-CTAB
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0001
_database_code_depnum_ccdc_archive 'CCDC 1050868'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   18.489
_cell_length_b                   40.264
_cell_length_c                   41.023
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30539.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CAA C 0.526473 0.197297 0.106284
CAK C 0.446101 0.205692 0.103432
CAB C 0.435176 0.229584 0.0745692
CAG C 0.417868 0.222456 0.13461
CAM C 0.435392 0.20224 0.165325
CAE C 0.48077 0.224344 0.1888
NAI N 0.367514 0.192429 0.181657
CAJ C 0.357022 0.162676 0.196113
OAF O 0.403536 0.140721 0.195601
NAH N 0.292876 0.157882 0.21108
CAL C 0.274324 0.126862 0.228461
CAD C 0.198496 0.115761 0.219369
CAC C 0.276271 0.133767 0.264978
OAD O 0.662554 0.19464 0.352101
CAJ C 0.700792 0.189399 0.327481
OAE O 0.767589 0.194317 0.325628
CAF C 0.662554 0.177428 0.29601
CAG C 0.603059 0.151003 0.302714
CAK C 0.565523 0.142385 0.270122
CAA C 0.515494 0.11124 0.272827
NAH N 0.521119 0.170499 0.258372
CAI C 0.527663 0.184258 0.228388
OAC O 0.573528 0.174895 0.208691
NAB N 0.482177 0.208995 0.221099
NAB N 0.460218 -0.0441584 0.161546
CAE C 0.494941 -0.0162924 0.144287
CAF C 0.491047 0.015746 0.164667
CAG C 0.498024 0.046195 0.142094
CAJ C 0.539724 0.0738126 0.159499
CAA C 0.557356 0.103045 0.135634
NAH N 0.498565 0.0880685 0.186898
CAI C 0.526257 0.090254 0.217223
OAD O 0.585535 0.0782086 0.224049
NAC N 0.486558 0.105429 0.239894
CAA C 0.834385 0.239568 0.164642
CAI C 0.815401 0.202935 0.159474
CAB C 0.87933 0.185848 0.142825
CAF C 0.800256 0.187139 0.192871
CAJ C 0.771266 0.15145 0.189044
CAC C 0.780569 0.132028 0.222074
NAG N 0.693545 0.150904 0.180536
CAH C 0.665636 0.128377 0.159742
OAE O 0.704416 0.108484 0.145531
NAD N 0.594243 0.1287 0.154916
CAG C 0.748118 0.00106795 0.270146
CAE C 0.793388 -0.0022104 0.297278
CAD C 0.849907 -0.024836 0.296692
CAF C 0.861536 -0.0442578 0.269073
CAH C 0.816536 -0.0408304 0.241844
CAL C 0.759638 -0.0182296 0.242405
CAI C 0.71215 -0.0142559 0.213031
CAM C 0.741952 0.0139578 0.191847
CAA C 0.713611 0.0114494 0.156037
NAJ N 0.720912 0.046791 0.205449
CAK C 0.766507 0.0731669 0.208667
OAC O 0.831302 0.071478 0.201768
NAB N 0.738112 0.101331 0.2201
CAA C 0.851692 0.0950474 0.00843444
CAI C 0.849042 0.0769668 0.0412459
CAB C 0.874895 0.0414264 0.036468
CAF C 0.897936 0.0955938 0.0656229
CAJ C 0.900965 0.0785563 0.0993363
CAC C 0.944774 0.100611 0.123665
NAG N 0.828003 0.0725708 0.113548
CAH C 0.807071 0.0429663 0.125712
OAE O 0.846825 0.0185277 0.124518
NAD N 0.740113 0.0411284 0.138754
OAD O 1.09248 0.0889626 0.300276
CAJ C 1.06355 0.0620403 0.292865
OAE O 1.02996 0.0430408 0.311977
CAF C 1.07171 0.051336 0.257324
CAG C 1.01303 0.0269719 0.248133
CAK C 1.01287 0.0223772 0.2113
CAA C 0.979714 -0.012567 0.203109
NAH N 0.968193 0.0482812 0.196113
CAI C 0.984582 0.0626861 0.167177
OAC O 1.04034 0.0556326 0.15221
NAB N 0.938068 0.0855103 0.15594
NAB N 0.918218 -0.14164 0.0901461
CAE C 0.958512 -0.120157 0.0674024
CAF C 1.00037 -0.0937807 0.0862458
CAG C 0.998211 -0.0606743 0.0676218
CAJ C 1.03488 -0.0341247 0.0878303
CAA C 1.05311 -0.00330319 0.0662567
NAH N 0.986691 -0.023619 0.114938
CAI C 1.00697 -0.0250099 0.146384
OAD O 1.06674 -0.0356645 0.15455
NAC N 0.959972 -0.0142807 0.168591
CAA C 1.33214 0.133146 0.104139
CAI C 1.29969 0.0989218 0.0985318
CAB C 1.35556 0.0768426 0.0814923
CAF C 1.27773 0.0842437 0.131855
CAJ C 1.25047 0.0483805 0.128077
CAC C 1.25085 0.0310202 0.162107
NAG N 1.17486 0.0465675 0.116303
CAH C 1.1529 0.0235942 0.0948753
OAE O 1.19617 0.00437114 0.0820286
NAD N 1.08264 0.0227249 0.0874891
CAH C 1.36919 -0.114618 0.18741
CAF C 1.41094 -0.106919 0.214908
CAE C 1.38044 -0.0901795 0.241308
CAG C 1.3078 -0.0811392 0.240308
CAI C 1.26615 -0.0888135 0.212933
CAP C 1.2966 -0.105379 0.186289
CAK C 1.25068 -0.113823 0.15689
CAQ C 1.25474 -0.0861809 0.130978
NAM N 1.21742 -0.0557071 0.142215
CAO C 1.25323 -0.0273693 0.148505
OAD O 1.31927 -0.0255066 0.14575
NAB N 1.21493 -0.00116729 0.158231
CAJ C 1.21942 -0.0978538 0.0989462
NAL N 1.2138 -0.069516 0.075715
CAN C 1.20152 -0.0735146 0.0432448
OAC O 1.19249 -0.101058 0.0310319
NAA N 1.1986 -0.0464433 0.0246695
CAA C 1.04397 -0.20902 0.427694
CAK C 0.962623 -0.201867 0.431473
CAB C 0.936932 -0.215626 0.464333
CAG C 0.919029 -0.218259 0.403683
CAM C 0.932713 -0.199731 0.371432
CAE C 0.977172 -0.221885 0.348006
NAI N 0.864457 -0.190467 0.355124
CAJ C 0.854397 -0.16059 0.340522
OAF O 0.900532 -0.138535 0.341985
NAH N 0.791062 -0.155722 0.324848
CAL C 0.773213 -0.124379 0.30776
CAD C 0.6956 -0.113873 0.315414
CAC C 0.779487 -0.130414 0.271365
OAD O 1.00784 -0.102349 0.177733
CAJ C 1.05808 -0.123038 0.178757
OAE O 1.07458 -0.143726 0.156817
CAF C 1.10335 -0.123236 0.209715
CAG C 1.08242 -0.152965 0.230533
CAK C 1.05662 -0.141739 0.2641
CAA C 1.01038 -0.108906 0.262102
NAH N 1.01287 -0.16886 0.277922
CAI C 1.02217 -0.182247 0.307735
OAC O 1.06977 -0.172809 0.326701
NAB N 0.976631 -0.206437 0.315853
NAB N 0.951102 0.0459714 0.377844
CAE C 0.990261 0.0185028 0.393372
CAF C 0.986745 -0.0127409 0.372212
CAG C 0.992532 -0.0437859 0.394005
CAJ C 1.03569 -0.0710061 0.376552
CAA C 1.05197 -0.100958 0.400124
NAH N 0.996589 -0.0845417 0.348104
CAI C 1.02552 -0.0870502 0.31773
OAD O 1.0861 -0.0761223 0.311148
NAC N 0.984311 -0.101554 0.294889
CAA C 1.34398 -0.235867 0.37114
CAI C 1.31067 -0.201619 0.377405
CAB C 1.36297 -0.181179 0.398418
CAF C 1.29666 -0.184755 0.344398
CAJ C 1.26783 -0.149215 0.348274
CAC C 1.27735 -0.13019 0.315024
NAG N 1.18973 -0.148395 0.355734
CAH C 1.16101 -0.12644 0.376893
OAE O 1.19947 -0.107565 0.392787
NAD N 1.08891 -0.126241 0.380403
CAG C 1.2483 0.00211106 0.267172
CAE C 1.29341 0.006209 0.24026
CAD C 1.34885 0.0292071 0.241137
CAF C 1.35918 0.0485544 0.268927
CAH C 1.31413 0.0445309 0.295864
CAL C 1.25896 0.0212348 0.294986
CAI C 1.21104 0.0167146 0.324043
CAM C 1.23992 -0.0121945 0.344545
CAA C 1.21174 -0.00946252 0.380257
NAJ N 1.21785 -0.0445806 0.330381
CAK C 1.26226 -0.0715525 0.328041
OAC O 1.32651 -0.0705839 0.336573
NAB N 1.23386 -0.0997662 0.316048
CAA C 1.35561 -0.0931847 0.528908
CAI C 1.34912 -0.0755511 0.495901
CAB C 1.37546 -0.0398618 0.499119
CAF C 1.39331 -0.0947493 0.470354
CAJ C 1.39731 -0.0762217 0.437397
CAC C 1.44177 -0.0977793 0.412654
NAG N 1.32505 -0.0701369 0.423112
CAH C 1.30434 -0.0404082 0.411021
OAE O 1.3436 -0.0159199 0.412581
NAD N 1.23824 -0.0386697 0.397686
OAD O 1.59786 -0.0839705 0.237066
CAJ C 1.56703 -0.0574208 0.243916
OAE O 1.53231 -0.0396134 0.224488
CAF C 1.57412 -0.0456982 0.27919
CAG C 1.51051 -0.0241654 0.288331
CAK C 1.51089 -0.0200427 0.325116
CAA C 1.4792 0.0147526 0.33377
NAH N 1.46606 -0.0460459 0.340084
CAI C 1.48131 -0.0601776 0.369141
OAC O 1.53669 -0.053 0.38462
NAB N 1.43441 -0.0829274 0.380232
NAB N 1.41408 0.144546 0.447952
CAE C 1.44961 0.120926 0.470281
CAF C 1.4905 0.0944513 0.451121
CAG C 1.49039 0.0615933 0.470184
CAJ C 1.52766 0.0350436 0.449804
CAA C 1.54772 0.00412278 0.471207
NAH N 1.4806 0.0247367 0.422112
CAI C 1.50316 0.0262268 0.390812
OAD O 1.564 0.0365586 0.383475
NAC N 1.45735 0.0158205 0.367946
CAA C 1.81983 -0.133941 0.433789
CAI C 1.79322 -0.0984499 0.438713
CAB C 1.85342 -0.0777615 0.45429
CAF C 1.77159 -0.0842189 0.405463
CAJ C 1.74665 -0.0480577 0.408778
CAC C 1.74703 -0.0315417 0.374479
NAG N 1.67131 -0.0450773 0.420796
CAH C 1.64989 -0.0222531 0.443003
OAE O 1.69327 -0.00394892 0.457044
NAD N 1.57937 -0.0209616 0.449731
CAH C 1.86483 0.117077 0.351516
CAF C 1.90891 0.110918 0.324482
CAE C 1.88095 0.0949729 0.297107
CAG C 1.80837 0.0852868 0.296766
CAI C 1.76429 0.0915455 0.323678
CAP C 1.79246 0.107292 0.351224
CAK C 1.74444 0.114121 0.380208
CAQ C 1.7493 0.0859822 0.40556
NAM N 1.7142 0.0554588 0.39381
CAO C 1.75022 0.026798 0.388447
OAD O 1.81653 0.024687 0.39225
NAB N 1.71166 0.00074508 0.378185
CAJ C 1.70977 0.0965872 0.436836
NAL N 1.70641 0.0683487 0.460189
CAN C 1.69814 0.0730923 0.49261
OAC O 1.69262 0.101008 0.504238
NAA N 1.69533 0.0465923 0.511722
O O 0.817672 -0.0366083 0.0844419
O O 1.31516 0.0407062 0.453315
O O 1.24236 0.0972826 0.402025
O O 1.52982 0.103715 0.355587
O O 0.401967 0.213267 0.300958
O O 0.570066 0.152046 0.389301
O O 1.38 0.11278 0.354637
O O 0.861806 -0.111141 0.178805
O O 0.891391 -0.201519 0.231118
O O 1.6301 0.15602 0.49361
O O 1.18178 -0.194069 0.181877
CL Cl 0.781651 -0.248012 0.30264
OAD O 1.0418 0.132873 0.567984
SAQ S 1.03099 0.097829 0.58183
OAB O 0.950075 0.0892109 0.58166
OAC O 1.05895 0.096612 0.616957
OAP O 1.07253 0.072844 0.560159
CAO C 1.11504 0.0463936 0.573761
CAN C 1.11563 0.0160937 0.55092
CAM C 1.11801 0.0271209 0.514915
CAL C 1.15198 -0.000422212 0.494049
CAK C 1.09367 -0.0172859 0.473499
CAJ C 1.06939 -0.0495975 0.489953
CAI C 1.1264 -0.0762962 0.484859
CAH C 1.09254 -0.110694 0.488564
CAG C 1.14419 -0.132624 0.507944
CAF C 1.17399 -0.160292 0.48637
CAE C 1.17377 -0.192827 0.505847
CAA C 1.25155 -0.204053 0.512697
OAD O 0.460434 -0.087224 -0.0403927
SAQ S 0.540427 -0.0954944 -0.0465113
OAB O 0.552543 -0.100263 -0.0830037
OAC O 0.560493 -0.127632 -0.028643
OAP O 0.588239 -0.0667592 -0.0339815
CAO C 0.601707 -0.0624377 0.000268147
CAN C 0.612199 -0.0254569 0.00789815
CAM C 0.635132 -0.0211106 0.0438055
CAL C 0.599868 0.00990956 0.0587729
CAK C 0.607115 0.0399115 0.0359805
CAJ C 0.625234 0.0708323 0.0558233
CAI C 0.581857 0.100884 0.0435617
CAH C 0.633509 0.12726 0.0296912
CAG C 0.66185 0.149463 0.0570909
CAF C 0.691435 0.1818 0.0427573
CAE C 0.746711 0.1968 0.0665005
CAA C 0.778514 0.228963 0.0522399

#END
#HEADER    ----                                    16-JAN-15   xxxx              
#COMPND    oligourea-1-SDS                                                                   
#REMARK   3
#REMARK   3 REFINEMENT.
#REMARK   3   PROGRAM     : REFMAC 5.8.0073  
#REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK   3
#REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK   3
#REMARK   3  DATA USED IN REFINEMENT.
#REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.84
#REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :  28.74
#REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK   3   COMPLETENESS FOR RANGE        (%) :  97.98
#REMARK   3   NUMBER OF REFLECTIONS             :    2733
#REMARK   3
#REMARK   3  FIT TO DATA USED IN REFINEMENT.
#REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK   3   R VALUE     (WORKING + TEST SET) : 0.23613
#REMARK   3   R VALUE            (WORKING SET) :  0.23428
#REMARK   3   FREE R VALUE                     :  0.26889
#REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  4.5
#REMARK   3   FREE R VALUE TEST SET COUNT      :   128
#REMARK   3
#REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK   3   TOTAL NUMBER OF BINS USED           :      20
#REMARK   3   BIN RESOLUTION RANGE HIGH           :    1.838
#REMARK   3   BIN RESOLUTION RANGE LOW            :    1.886
#REMARK   3   REFLECTION IN BIN     (WORKING SET) :      193
#REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) :    97.01
#REMARK   3   BIN R VALUE           (WORKING SET) :    0.327
#REMARK   3   BIN FREE R VALUE SET COUNT          :        2
#REMARK   3   BIN FREE R VALUE                    :    0.224
#REMARK   3
#REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK   3   ALL ATOMS                :      276
#REMARK   3
#REMARK   3  B VALUES.
#REMARK   3   FROM WILSON PLOT           (A**2) : NULL
#REMARK   3   MEAN B VALUE      (OVERALL, A**2) :  26.907
#REMARK   3   OVERALL ANISOTROPIC B VALUE.
#REMARK   3    B11 (A**2) :    -1.20
#REMARK   3    B22 (A**2) :     0.80
#REMARK   3    B33 (A**2) :     0.39
#REMARK   3    B12 (A**2) :    -0.00
#REMARK   3    B13 (A**2) :     0.00
#REMARK   3    B23 (A**2) :    -0.00
#REMARK   3
#REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK   3   ESU BASED ON R VALUE                            (A):   0.181
#REMARK   3   ESU BASED ON FREE R VALUE                       (A):   0.161
#REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.144
#REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):   5.068
#REMARK   3
#REMARK   3 CORRELATION COEFFICIENTS.
#REMARK   3   CORRELATION COEFFICIENT FO-FC      :   0.959
#REMARK   3   CORRELATION COEFFICIENT FO-FC FREE :   0.927
#REMARK   3
#REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   264 ; 0.013 ; 0.022
#REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   330 ; 1.718 ; 2.729
#REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    32 ; 0.051 ; 0.200
#REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   264 ; 0.030 ; 0.029
#REMARK   3
#REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   264 ; 1.432 ; 2.579
#REMARK   3   LONG RANGE B REFINED ATOMS (A**2)    :   317 ; 4.396 ;23.459
#REMARK   3
#REMARK   3  NCS RESTRAINTS STATISTICS
#REMARK   3   NUMBER OF NCS GROUPS : NULL
#REMARK   3
#REMARK   3  TWIN DETAILS
#REMARK   3   NUMBER OF TWIN DOMAINS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  TLS DETAILS
#REMARK   3   NUMBER OF TLS GROUPS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  BULK SOLVENT MODELLING.
#REMARK   3   METHOD USED :  MASK
#REMARK   3   PARAMETERS FOR MASK CALCULATION
#REMARK   3   VDW PROBE RADIUS   :   1.20
#REMARK   3   ION PROBE RADIUS   :   0.80
#REMARK   3   SHRINKAGE RADIUS   :   0.80
#REMARK   3
#REMARK   3  OTHER REFINEMENT REMARKS:
#REMARK   3  HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
#REMARK   3  U VALUES      : REFINED INDIVIDUALLY
#REMARK   3
#LINKR        CAE ULT A   1                 NAB URG A   2                ULT-URG
#LINKR        CAC URL A   4                 NAB URF A   5                URL-URF
#LINKR        CAA URF A   5                 NAD URL A   6                URF-URL
#LINKR        CAC URL A   6                 NAB URG A   7                URL-URG
#LINKR        CAC URL A   9                 NAB UFT A  10                URL-UFT
#LINKR        CAA URG A   2                 NAC UOX A   3                URG-UOX
#LINKR        CAA UOX A   3                 NAD URL A   4                UOX-URL
#LINKR        CAA URG A   7                 NAC UOX A   8                URG-UOX
#LINKR        CAA UOX A   8                 NAD URL A   9                UOX-URL
#LINKR        CAE ULT B   1                 NAB URG B   2                ULT-URG
#LINKR        CAC URL B   4                 NAB URF B   5                URL-URF
#LINKR        CAA URF B   5                 NAD URL B   6                URF-URL
#LINKR        CAC URL B   6                 NAB URG B   7                URL-URG
#LINKR        CAC URL B   9                 NAB UFT B  10                URL-UFT
#LINKR        CAA URG B   2                 NAC UOX B   3                URG-UOX
#LINKR        CAA UOX B   3                 NAD URL B   4                UOX-URL
#LINKR        CAA URG B   7                 NAC UOX B   8                URG-UOX
#LINKR        CAA UOX B   8                 NAD URL B   9                UOX-URL
#CRYST1   18.489   40.264   41.023  90.00  90.00  90.00 P 21 21 21               
#SCALE1      0.054086  0.000000  0.000000        0.00000                         
#SCALE2     -0.000000  0.024836  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.024377        0.00000                         
#HETATM    1  CAA ULT A   1       9.734   7.944   4.360  1.00 30.78           C
#HETATM    2  CAK ULT A   1       8.248   8.282   4.243  1.00 30.59           C
#HETATM    3  CAB ULT A   1       8.046   9.244   3.059  1.00 31.84           C
#HETATM    4  CAG ULT A   1       7.726   8.957   5.522  1.00 29.18           C
#HETATM    5  CAM ULT A   1       8.050   8.143   6.782  1.00 27.39           C
#HETATM    6  CAE ULT A   1       8.889   9.033   7.745  1.00 27.61           C
#HETATM    7  NAI ULT A   1       6.795   7.748   7.452  1.00 25.69           N
#HETATM    8  CAJ ULT A   1       6.601   6.550   8.045  1.00 25.97           C
#HETATM    9  OAF ULT A   1       7.461   5.666   8.024  1.00 25.64           O
#HETATM   10  NAH ULT A   1       5.415   6.357   8.659  1.00 25.95           N
#HETATM   11  CAL ULT A   1       5.072   5.108   9.372  1.00 25.58           C
#HETATM   12  CAD ULT A   1       3.670   4.661   8.999  1.00 25.86           C
#HETATM   13  CAC ULT A   1       5.108   5.386  10.870  1.00 25.77           C
#HETATM   14  OAD URG A   2      12.250   7.837  14.444  1.00 41.14           O
#HETATM   15  CAJ URG A   2      12.957   7.626  13.434  1.00 40.81           C
#HETATM   16  OAE URG A   2      14.192   7.824  13.358  1.00 43.70           O
#HETATM   17  CAF URG A   2      12.250   7.144  12.143  1.00 37.40           C
#HETATM   18  CAG URG A   2      11.150   6.080  12.418  1.00 32.14           C
#HETATM   19  CAK URG A   2      10.456   5.733  11.081  1.00 28.43           C
#HETATM   20  CAA URG A   2       9.531   4.479  11.192  1.00 24.94           C
#HETATM   21  NAH URG A   2       9.635   6.865  10.599  1.00 28.55           N
#HETATM   22  CAI URG A   2       9.756   7.419   9.369  1.00 28.18           C
#HETATM   23  OAC URG A   2      10.604   7.042   8.561  1.00 28.37           O
#HETATM   24  NAB URG A   2       8.915   8.415   9.070  1.00 27.42           N
#HETATM   25  NAB UOX A   3       8.509  -1.778   6.627  1.00 19.59           N
#HETATM   26  CAE UOX A   3       9.151  -0.656   5.919  1.00 19.82           C
#HETATM   27  CAF UOX A   3       9.079   0.634   6.755  1.00 18.92           C
#HETATM   28  CAG UOX A   3       9.208   1.860   5.829  1.00 18.98           C
#HETATM   29  CAJ UOX A   3       9.979   2.972   6.543  1.00 18.61           C
#HETATM   30  CAA UOX A   3      10.305   4.149   5.564  1.00 19.01           C
#HETATM   31  NAH UOX A   3       9.218   3.546   7.667  1.00 19.01           N
#HETATM   32  CAI UOX A   3       9.730   3.634   8.911  1.00 19.88           C
#HETATM   33  OAD UOX A   3      10.826   3.149   9.191  1.00 19.02           O
#HETATM   34  NAC UOX A   3       8.996   4.245   9.841  1.00 22.06           N
#HETATM   35  CAA URL A   4      15.427   9.646   6.754  1.00 24.22           C
#HETATM   36  CAI URL A   4      15.076   8.171   6.542  1.00 23.27           C
#HETATM   37  CAB URL A   4      16.258   7.483   5.859  1.00 24.29           C
#HETATM   38  CAF URL A   4      14.796   7.535   7.912  1.00 21.87           C
#HETATM   39  CAJ URL A   4      14.260   6.098   7.755  1.00 20.66           C
#HETATM   40  CAC URL A   4      14.432   5.316   9.110  1.00 19.92           C
#HETATM   41  NAG URL A   4      12.823   6.076   7.406  1.00 20.13           N
#HETATM   42  CAH URL A   4      12.307   5.169   6.553  1.00 19.23           C
#HETATM   43  OAE URL A   4      13.024   4.368   5.970  1.00 19.67           O
#HETATM   44  NAD URL A   4      10.987   5.182   6.355  1.00 19.45           N
#HETATM   45  CAG URF A   5      13.832   0.043  11.082  1.00 20.44           C
#HETATM   46  CAE URF A   5      14.669  -0.089  12.195  1.00 20.92           C
#HETATM   47  CAD URF A   5      15.714  -1.000  12.171  1.00 20.58           C
#HETATM   48  CAF URF A   5      15.929  -1.782  11.038  1.00 21.29           C
#HETATM   49  CAH URF A   5      15.097  -1.644   9.921  1.00 20.84           C
#HETATM   50  CAL URF A   5      14.045  -0.734   9.944  1.00 19.47           C
#HETATM   51  CAI URF A   5      13.167  -0.574   8.739  1.00 18.41           C
#HETATM   52  CAM URF A   5      13.718   0.562   7.870  1.00 17.76           C
#HETATM   53  CAA URF A   5      13.194   0.461   6.401  1.00 17.74           C
#HETATM   54  NAJ URF A   5      13.329   1.884   8.428  1.00 17.62           N
#HETATM   55  CAK URF A   5      14.172   2.946   8.560  1.00 17.95           C
#HETATM   56  OAC URF A   5      15.370   2.878   8.277  1.00 17.85           O
#HETATM   57  NAB URF A   5      13.647   4.080   9.029  1.00 18.35           N
#HETATM   58  CAA URL A   6      15.747   3.827   0.346  1.00 18.87           C
#HETATM   59  CAI URL A   6      15.698   3.099   1.692  1.00 18.06           C
#HETATM   60  CAB URL A   6      16.176   1.668   1.496  1.00 18.81           C
#HETATM   61  CAF URL A   6      16.602   3.849   2.692  1.00 18.15           C
#HETATM   62  CAJ URL A   6      16.658   3.163   4.075  1.00 17.98           C
#HETATM   63  CAC URL A   6      17.468   4.051   5.073  1.00 18.28           C
#HETATM   64  NAG URL A   6      15.309   2.922   4.658  1.00 16.89           N
#HETATM   65  CAH URL A   6      14.922   1.730   5.157  1.00 16.80           C
#HETATM   66  OAE URL A   6      15.657   0.746   5.108  1.00 16.48           O
#HETATM   67  NAD URL A   6      13.684   1.656   5.692  1.00 16.61           N
#HETATM   68  OAD URG A   7      20.199   3.582  12.318  1.00 25.12           O
#HETATM   69  CAJ URG A   7      19.664   2.498  12.014  1.00 23.62           C
#HETATM   70  OAE URG A   7      19.043   1.733  12.798  1.00 23.09           O
#HETATM   71  CAF URG A   7      19.815   2.067  10.556  1.00 22.31           C
#HETATM   72  CAG URG A   7      18.730   1.086  10.179  1.00 21.08           C
#HETATM   73  CAK URG A   7      18.727   0.901   8.668  1.00 20.43           C
#HETATM   74  CAA URG A   7      18.114  -0.506   8.332  1.00 20.11           C
#HETATM   75  NAH URG A   7      17.901   1.944   8.045  1.00 20.47           N
#HETATM   76  CAI URG A   7      18.204   2.524   6.858  1.00 20.16           C
#HETATM   77  OAC URG A   7      19.235   2.240   6.244  1.00 19.91           O
#HETATM   78  NAB URG A   7      17.344   3.443   6.397  1.00 18.90           N
#HETATM   79  NAB UOX A   8      16.977  -5.703   3.698  1.00 28.91           N
#HETATM   80  CAE UOX A   8      17.722  -4.838   2.765  1.00 26.94           C
#HETATM   81  CAF UOX A   8      18.496  -3.776   3.538  1.00 24.79           C
#HETATM   82  CAG UOX A   8      18.456  -2.443   2.774  1.00 22.30           C
#HETATM   83  CAJ UOX A   8      19.134  -1.374   3.603  1.00 20.51           C
#HETATM   84  CAA UOX A   8      19.471  -0.133   2.718  1.00 20.08           C
#HETATM   85  NAH UOX A   8      18.243  -0.951   4.715  1.00 20.36           N
#HETATM   86  CAI UOX A   8      18.618  -1.007   6.005  1.00 20.04           C
#HETATM   87  OAD UOX A   8      19.723  -1.436   6.340  1.00 20.16           O
#HETATM   88  NAC UOX A   8      17.749  -0.575   6.916  1.00 20.21           N
#HETATM   89  CAA URL A   9      24.630   5.361   4.272  1.00 21.38           C
#HETATM   90  CAI URL A   9      24.030   3.983   4.042  1.00 20.28           C
#HETATM   91  CAB URL A   9      25.063   3.094   3.343  1.00 20.03           C
#HETATM   92  CAF URL A   9      23.624   3.392   5.409  1.00 20.59           C
#HETATM   93  CAJ URL A   9      23.120   1.948   5.254  1.00 20.06           C
#HETATM   94  CAC URL A   9      23.127   1.249   6.650  1.00 21.10           C
#HETATM   95  NAG URL A   9      21.722   1.875   4.771  1.00 20.03           N
#HETATM   96  CAH URL A   9      21.316   0.950   3.892  1.00 19.57           C
#HETATM   97  OAE URL A   9      22.116   0.176   3.365  1.00 19.72           O
#HETATM   98  NAD URL A   9      20.017   0.915   3.589  1.00 19.54           N
#HETATM   99  CAH UFT A  10      25.315  -4.615   7.688  1.00 22.49           C
#HETATM  100  CAF UFT A  10      26.087  -4.305   8.816  1.00 23.32           C
#HETATM  101  CAE UFT A  10      25.523  -3.631   9.899  1.00 23.22           C
#HETATM  102  CAG UFT A  10      24.180  -3.267   9.858  1.00 23.21           C
#HETATM  103  CAI UFT A  10      23.410  -3.576   8.735  1.00 23.51           C
#HETATM  104  CAP UFT A  10      23.973  -4.243   7.642  1.00 22.41           C
#HETATM  105  CAK UFT A  10      23.124  -4.583   6.436  1.00 22.06           C
#HETATM  106  CAQ UFT A  10      23.199  -3.470   5.373  1.00 21.44           C
#HETATM  107  NAM UFT A  10      22.509  -2.243   5.834  1.00 20.95           N
#HETATM  108  CAO UFT A  10      23.171  -1.102   6.092  1.00 20.92           C
#HETATM  109  OAD UFT A  10      24.392  -1.027   5.979  1.00 20.81           O
#HETATM  110  NAB UFT A  10      22.463  -0.047   6.491  1.00 21.30           N
#HETATM  111  CAJ UFT A  10      22.546  -3.940   4.059  1.00 21.79           C
#HETATM  112  NAL UFT A  10      22.442  -2.799   3.106  1.00 22.16           N
#HETATM  113  CAN UFT A  10      22.215  -2.960   1.774  1.00 23.23           C
#HETATM  114  OAC UFT A  10      22.048  -4.069   1.273  1.00 24.16           O
#HETATM  115  NAA UFT A  10      22.161  -1.870   1.012  1.00 22.62           N
#HETATM  116  CAA ULT B   1      19.302  -8.416  17.545  1.00 36.79           C
#HETATM  117  CAK ULT B   1      17.798  -8.128  17.700  1.00 35.31           C
#HETATM  118  CAB ULT B   1      17.323  -8.682  19.048  1.00 37.76           C
#HETATM  119  CAG ULT B   1      16.992  -8.788  16.560  1.00 32.96           C
#HETATM  120  CAM ULT B   1      17.245  -8.042  15.237  1.00 31.18           C
#HETATM  121  CAE ULT B   1      18.067  -8.934  14.276  1.00 29.33           C
#HETATM  122  NAI ULT B   1      15.983  -7.669  14.568  1.00 29.52           N
#HETATM  123  CAJ ULT B   1      15.797  -6.466  13.969  1.00 29.08           C
#HETATM  124  OAF ULT B   1      16.650  -5.578  14.029  1.00 27.98           O
#HETATM  125  NAH ULT B   1      14.626  -6.270  13.326  1.00 28.72           N
#HETATM  126  CAL ULT B   1      14.296  -5.008  12.625  1.00 28.26           C
#HETATM  127  CAD ULT B   1      12.861  -4.585  12.939  1.00 27.97           C
#HETATM  128  CAC ULT B   1      14.412  -5.251  11.132  1.00 28.39           C
#HETATM  129  OAD URG B   2      18.634  -4.121   7.291  1.00 38.39           O
#HETATM  130  CAJ URG B   2      19.563  -4.954   7.333  1.00 38.62           C
#HETATM  131  OAE URG B   2      19.868  -5.787   6.433  1.00 39.87           O
#HETATM  132  CAF URG B   2      20.400  -4.962   8.603  1.00 36.15           C
#HETATM  133  CAG URG B   2      20.013  -6.159   9.457  1.00 31.16           C
#HETATM  134  CAK URG B   2      19.536  -5.707  10.834  1.00 27.73           C
#HETATM  135  CAA URG B   2      18.681  -4.385  10.752  1.00 24.67           C
#HETATM  136  NAH URG B   2      18.727  -6.799  11.401  1.00 28.10           N
#HETATM  137  CAI URG B   2      18.899  -7.338  12.624  1.00 28.25           C
#HETATM  138  OAC URG B   2      19.779  -6.958  13.402  1.00 28.98           O
#HETATM  139  NAB URG B   2      18.057  -8.312  12.957  1.00 28.69           N
#HETATM  140  NAB UOX B   3      17.585   1.851  15.500  1.00 22.58           N
#HETATM  141  CAE UOX B   3      18.309   0.745  16.137  1.00 21.51           C
#HETATM  142  CAF UOX B   3      18.244  -0.513  15.269  1.00 20.95           C
#HETATM  143  CAG UOX B   3      18.351  -1.763  16.163  1.00 20.71           C
#HETATM  144  CAJ UOX B   3      19.149  -2.859  15.447  1.00 20.26           C
#HETATM  145  CAA UOX B   3      19.450  -4.065  16.414  1.00 19.91           C
#HETATM  146  NAH UOX B   3      18.426  -3.404  14.280  1.00 20.28           N
#HETATM  147  CAI UOX B   3      18.961  -3.505  13.034  1.00 21.38           C
#HETATM  148  OAD UOX B   3      20.081  -3.065  12.764  1.00 20.44           O
#HETATM  149  NAC UOX B   3      18.199  -4.089  12.097  1.00 22.09           N
#HETATM  150  CAA URL B   4      24.849  -9.497  15.225  1.00 25.17           C
#HETATM  151  CAI URL B   4      24.233  -8.118  15.482  1.00 23.93           C
#HETATM  152  CAB URL B   4      25.200  -7.295  16.344  1.00 24.68           C
#HETATM  153  CAF URL B   4      23.974  -7.439  14.128  1.00 22.91           C
#HETATM  154  CAJ URL B   4      23.441  -6.008  14.287  1.00 21.18           C
#HETATM  155  CAC URL B   4      23.617  -5.242  12.923  1.00 20.52           C
#HETATM  156  NAG URL B   4      21.997  -5.975  14.593  1.00 20.95           N
#HETATM  157  CAH URL B   4      21.466  -5.091  15.461  1.00 20.02           C
#HETATM  158  OAE URL B   4      22.177  -4.331  16.113  1.00 20.51           O
#HETATM  159  NAD URL B   4      20.133  -5.083  15.605  1.00 20.21           N
#HETATM  160  CAG URF B   5      23.080   0.085  10.960  1.00 19.75           C
#HETATM  161  CAE URF B   5      23.914   0.250   9.856  1.00 20.85           C
#HETATM  162  CAD URF B   5      24.939   1.176   9.892  1.00 20.54           C
#HETATM  163  CAF URF B   5      25.130   1.955  11.032  1.00 20.69           C
#HETATM  164  CAH URF B   5      24.297   1.793  12.137  1.00 20.40           C
#HETATM  165  CAL URF B   5      23.277   0.855  12.101  1.00 19.16           C
#HETATM  166  CAI URF B   5      22.391   0.673  13.293  1.00 18.27           C
#HETATM  167  CAM URF B   5      22.925  -0.491  14.134  1.00 17.78           C
#HETATM  168  CAA URF B   5      22.404  -0.381  15.599  1.00 17.42           C
#HETATM  169  NAJ URF B   5      22.517  -1.795  13.553  1.00 17.44           N
#HETATM  170  CAK URF B   5      23.338  -2.881  13.457  1.00 18.58           C
#HETATM  171  OAC URF B   5      24.526  -2.842  13.807  1.00 18.49           O
#HETATM  172  NAB URF B   5      22.813  -4.017  12.965  1.00 18.87           N
#HETATM  173  CAA URL B   6      25.064  -3.752  21.697  1.00 21.44           C
#HETATM  174  CAI URL B   6      24.944  -3.042  20.343  1.00 20.62           C
#HETATM  175  CAB URL B   6      25.431  -1.605  20.475  1.00 21.24           C
#HETATM  176  CAF URL B   6      25.761  -3.815  19.295  1.00 20.00           C
#HETATM  177  CAJ URL B   6      25.835  -3.069  17.943  1.00 19.52           C
#HETATM  178  CAC URL B   6      26.657  -3.937  16.928  1.00 19.19           C
#HETATM  179  NAG URL B   6      24.499  -2.824  17.357  1.00 17.73           N
#HETATM  180  CAH URL B   6      24.116  -1.627  16.861  1.00 17.79           C
#HETATM  181  OAE URL B   6      24.842  -0.641  16.925  1.00 17.98           O
#HETATM  182  NAD URL B   6      22.894  -1.557  16.314  1.00 17.49           N
#HETATM  183  OAD URG B   7      29.543  -3.381   9.725  1.00 23.98           O
#HETATM  184  CAJ URG B   7      28.973  -2.312  10.006  1.00 22.04           C
#HETATM  185  OAE URG B   7      28.331  -1.595   9.209  1.00 21.06           O
#HETATM  186  CAF URG B   7      29.104  -1.840  11.453  1.00 21.73           C
#HETATM  187  CAG URG B   7      27.928  -0.973  11.828  1.00 20.90           C
#HETATM  188  CAK URG B   7      27.935  -0.807  13.337  1.00 19.82           C
#HETATM  189  CAA URG B   7      27.349   0.594  13.692  1.00 19.42           C
#HETATM  190  NAH URG B   7      27.106  -1.854  13.951  1.00 19.96           N
#HETATM  191  CAI URG B   7      27.388  -2.423  15.143  1.00 20.14           C
#HETATM  192  OAC URG B   7      28.412  -2.134  15.778  1.00 20.96           O
#HETATM  193  NAB URG B   7      26.521  -3.339  15.598  1.00 19.32           N
#HETATM  194  NAB UOX B   8      26.145   5.820  18.376  1.00 27.47           N
#HETATM  195  CAE UOX B   8      26.802   4.869  19.292  1.00 25.48           C
#HETATM  196  CAF UOX B   8      27.558   3.803  18.506  1.00 23.72           C
#HETATM  197  CAG UOX B   8      27.556   2.480  19.288  1.00 21.82           C
#HETATM  198  CAJ UOX B   8      28.245   1.411  18.452  1.00 20.45           C
#HETATM  199  CAA UOX B   8      28.616   0.166  19.330  1.00 20.19           C
#HETATM  200  NAH UOX B   8      27.375   0.996  17.316  1.00 19.69           N
#HETATM  201  CAI UOX B   8      27.792   1.056  16.032  1.00 19.18           C
#HETATM  202  OAD UOX B   8      28.917   1.472  15.731  1.00 18.78           O
#HETATM  203  NAC UOX B   8      26.945   0.637  15.094  1.00 19.34           N
#HETATM  204  CAA URL B   9      33.647  -5.393  17.795  1.00 22.67           C
#HETATM  205  CAI URL B   9      33.155  -3.964  17.997  1.00 21.33           C
#HETATM  206  CAB URL B   9      34.268  -3.131  18.636  1.00 21.53           C
#HETATM  207  CAF URL B   9      32.755  -3.391  16.633  1.00 20.87           C
#HETATM  208  CAJ URL B   9      32.294  -1.935  16.769  1.00 20.21           C
#HETATM  209  CAC URL B   9      32.301  -1.270  15.362  1.00 20.63           C
#HETATM  210  NAG URL B   9      30.901  -1.815  17.262  1.00 19.90           N
#HETATM  211  CAH URL B   9      30.505  -0.896  18.173  1.00 19.96           C
#HETATM  212  OAE URL B   9      31.307  -0.159  18.749  1.00 20.41           O
#HETATM  213  NAD URL B   9      29.201  -0.844  18.449  1.00 20.13           N
#HETATM  214  CAH UFT B  10      34.479   4.714  14.420  1.00 22.97           C
#HETATM  215  CAF UFT B  10      35.294   4.466  13.311  1.00 23.86           C
#HETATM  216  CAE UFT B  10      34.777   3.824  12.188  1.00 23.94           C
#HETATM  217  CAG UFT B  10      33.435   3.434  12.174  1.00 24.18           C
#HETATM  218  CAI UFT B  10      32.620   3.686  13.278  1.00 23.59           C
#HETATM  219  CAP UFT B  10      33.141   4.320  14.408  1.00 22.65           C
#HETATM  220  CAK UFT B  10      32.253   4.595  15.597  1.00 21.97           C
#HETATM  221  CAQ UFT B  10      32.343   3.462  16.637  1.00 21.35           C
#HETATM  222  NAM UFT B  10      31.694   2.233  16.155  1.00 20.83           N
#HETATM  223  CAO UFT B  10      32.360   1.079  15.935  1.00 21.05           C
#HETATM  224  OAD UFT B  10      33.586   0.994  16.091  1.00 21.34           O
#HETATM  225  NAB UFT B  10      31.647   0.030  15.514  1.00 19.87           N
#HETATM  226  CAJ UFT B  10      31.612   3.889  17.920  1.00 21.53           C
#HETATM  227  NAL UFT B  10      31.550   2.752  18.878  1.00 21.75           N
#HETATM  228  CAN UFT B  10      31.397   2.943  20.208  1.00 22.63           C
#HETATM  229  OAC UFT B  10      31.295   4.067  20.685  1.00 24.21           O
#HETATM  230  NAA UFT B  10      31.345   1.876  20.992  1.00 21.20           N
#HETATM  231  O   HOH C   1      15.118  -1.474   3.464  1.00 25.85           O
#HETATM  232  O   HOH C   7      24.316   1.639  18.596  1.00 25.54           O
#HETATM  233  O   HOH C  12      22.970   3.917  16.492  1.00 53.29           O
#HETATM  234  O   HOH C  13      28.285   4.176  14.587  1.00 33.70           O
#HETATM  235  O   HOH C  14       7.432   8.587  12.346  1.00 45.26           O
#HETATM  236  O   HOH C  15      10.540   6.122  15.970  1.00 50.69           O
#HETATM  237  O   HOH C  16      25.515   4.541  14.548  1.00 40.39           O
#HETATM  238  O   HOH C  18      15.934  -4.475   7.335  1.00 43.94           O
#HETATM  239  O   HOH C  19      16.481  -8.114   9.481  1.00 41.17           O
#HETATM  240  O   HOH C  20      30.139   6.282  20.249  1.00 43.97           O
#HETATM  241  O   HOH C  21      21.850  -7.814   7.461  1.00 44.06           O
#HETATM  242 CL   CL  D   1      14.452  -9.986  12.415  1.00 47.98          CL
#HETATM  243  OAD SDS E   1      19.262   5.350  23.300  1.00 70.12           O
#HETATM  244  SAQ SDS E   1      19.062   3.939  23.868  1.00 68.30           S
#HETATM  245  OAB SDS E   1      17.566   3.592  23.861  1.00 69.70           O
#HETATM  246  OAC SDS E   1      19.579   3.890  25.309  1.00 66.58           O
#HETATM  247  OAP SDS E   1      19.830   2.933  22.979  1.00 63.28           O
#HETATM  248  CAO SDS E   1      20.616   1.868  23.537  1.00 58.70           C
#HETATM  249  CAN SDS E   1      20.627   0.648  22.600  1.00 54.97           C
#HETATM  250  CAM SDS E   1      20.671   1.092  21.123  1.00 52.54           C
#HETATM  251  CAL SDS E   1      21.299  -0.017  20.267  1.00 47.15           C
#HETATM  252  CAK SDS E   1      20.221  -0.696  19.424  1.00 44.05           C
#HETATM  253  CAJ SDS E   1      19.772  -1.997  20.099  1.00 40.65           C
#HETATM  254  CAI SDS E   1      20.826  -3.072  19.890  1.00 37.94           C
#HETATM  255  CAH SDS E   1      20.200  -4.457  20.042  1.00 37.56           C
#HETATM  256  CAG SDS E   1      21.155  -5.340  20.837  1.00 39.43           C
#HETATM  257  CAF SDS E   1      21.706  -6.454  19.952  1.00 40.28           C
#HETATM  258  CAE SDS E   1      21.702  -7.764  20.751  1.00 41.63           C
#HETATM  259  CAA SDS E   1      23.140  -8.216  21.032  1.00 42.55           C
#HETATM  260  OAD SDS F   1       8.513  -3.512  -1.657  1.00 58.24           O
#HETATM  261  SAQ SDS F   1       9.992  -3.845  -1.908  1.00 55.39           S
#HETATM  262  OAB SDS F   1      10.216  -4.037  -3.405  1.00 53.26           O
#HETATM  263  OAC SDS F   1      10.363  -5.139  -1.175  1.00 58.37           O
#HETATM  264  OAP SDS F   1      10.876  -2.688  -1.394  1.00 52.97           O
#HETATM  265  CAO SDS F   1      11.125  -2.514   0.011  1.00 49.07           C
#HETATM  266  CAN SDS F   1      11.319  -1.025   0.324  1.00 46.91           C
#HETATM  267  CAM SDS F   1      11.743  -0.850   1.797  1.00 43.66           C
#HETATM  268  CAL SDS F   1      11.091   0.399   2.411  1.00 41.10           C
#HETATM  269  CAK SDS F   1      11.225   1.607   1.476  1.00 39.37           C
#HETATM  270  CAJ SDS F   1      11.560   2.852   2.290  1.00 38.17           C
#HETATM  271  CAI SDS F   1      10.758   4.062   1.787  1.00 39.06           C
#HETATM  272  CAH SDS F   1      11.713   5.124   1.218  1.00 40.23           C
#HETATM  273  CAG SDS F   1      12.237   6.018   2.342  1.00 43.11           C
#HETATM  274  CAF SDS F   1      12.784   7.320   1.754  1.00 45.91           C
#HETATM  275  CAE SDS F   1      13.806   7.924   2.728  1.00 49.30           C
#HETATM  276  CAA SDS F   1      14.394   9.219   2.143  1.00 49.50           C
_chemical_name_systematic        Oligourea-1-SDS
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0001
_database_code_depnum_ccdc_archive 'CCDC 1050869'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 -x,y,1/2-z
_cell_length_a                   40.048
_cell_length_b                   40.721
_cell_length_c                   18.49
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30153.4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CAA C -0.0512135 -0.0895594 0.484367
CAK C -0.0468687 -0.086146 0.56679
CAB C -0.0265681 -0.055376 0.583285
CAG C -0.0287155 -0.11586 0.598861
CAM C -0.0459947 -0.147784 0.577282
CAE C -0.0210247 -0.169222 0.533204
NAI N -0.0559078 -0.166742 0.642073
CAJ C -0.0845484 -0.184128 0.647428
OAF O -0.106847 -0.182655 0.601619
NAH N -0.088244 -0.202227 0.707243
CAL C -0.117184 -0.223199 0.719304
CAD C -0.146099 -0.203528 0.750023
CAC C -0.106872 -0.250629 0.771764
OAD O -0.0234718 -0.281374 0.294157
CAJ C -0.0483669 -0.298932 0.307408
OAE O -0.0490661 -0.329702 0.309896
CAF C -0.0808279 -0.281153 0.322335
CAG C -0.0895674 -0.285107 0.401837
CAK C -0.0989561 -0.25166 0.431474
CAA C -0.130968 -0.254533 0.480311
NAH N -0.0717138 -0.239308 0.476904
CAI C -0.0592288 -0.208587 0.475498
OAC O -0.0687174 -0.187787 0.431474
NAB N -0.0353575 -0.202006 0.524767
NAB N -0.290851 -0.140736 0.543534
CAE C -0.263733 -0.126444 0.50016
CAF C -0.231722 -0.146409 0.50811
CAG C -0.201033 -0.12389 0.50335
CAJ C -0.174041 -0.140933 0.45884
CAA C -0.145051 -0.116646 0.439262
NAH N -0.15811 -0.169026 0.496103
CAI C -0.155913 -0.199599 0.468305
OAD O -0.169971 -0.207433 0.410923
NAC N -0.138259 -0.221406 0.506704
CAA C -0.0112864 -0.150092 0.148674
CAI C -0.0442219 -0.143683 0.18902
CAB C -0.0644226 -0.117923 0.146998
CAF C -0.0633489 -0.176467 0.195835
CAJ C -0.0986065 -0.17239 0.227906
CAC C -0.117883 -0.205763 0.221199
NAG N -0.0975328 -0.163279 0.305839
CAH C -0.120106 -0.14275 0.334449
OAE O -0.14163 -0.129784 0.296483
NAD N -0.118732 -0.136512 0.405893
CAG C -0.248476 -0.251022 0.228284
CAE C -0.253495 -0.276389 0.178582
CAD C -0.281212 -0.275701 0.133423
CAF C -0.30366 -0.249696 0.136614
CAH C -0.298841 -0.224181 0.186424
CAL C -0.271024 -0.224795 0.23207
CAI C -0.265606 -0.197684 0.283341
CAM C -0.23704 -0.175902 0.25684
CAA C -0.240286 -0.140196 0.287776
NAJ N -0.204354 -0.189506 0.277933
CAK C -0.177761 -0.192281 0.23326
OAC O -0.17936 -0.184767 0.168252
NAB N -0.149346 -0.203995 0.262086
CAA C -0.15831 0.0118365 0.139805
CAI C -0.173741 -0.021954 0.153001
CAB C -0.210622 -0.0213155 0.132449
CAF C -0.154489 -0.047616 0.108707
CAJ C -0.172418 -0.080989 0.105624
CAC C -0.150769 -0.105276 0.0608975
NAG N -0.178585 -0.0960424 0.178203
CAH C -0.20835 -0.109058 0.198106
OAE O -0.233245 -0.10756 0.159383
NAD N -0.210322 -0.122392 0.265007
OAD O -0.162754 -0.281448 -0.112871
CAJ C -0.187874 -0.272828 -0.0778254
OAE O -0.207601 -0.29186 -0.0455379
CAF C -0.195415 -0.235723 -0.0752295
CAG C -0.223432 -0.228847 -0.0206056
CAK C -0.229349 -0.19206 -0.0145483
CAA C -0.263134 -0.185209 0.0244455
NAH N -0.202781 -0.17713 0.0281772
CAI C -0.189547 -0.147391 0.01563
OAC O -0.197687 -0.130422 -0.0369928
NAB N -0.1663 -0.137617 0.0629526
NAB N -0.399595 -0.0568249 0.0680905
CAE C -0.371279 -0.0411821 0.0308273
CAF C -0.341914 -0.0648305 0.0255813
CAG C -0.309503 -0.0459707 0.0131422
CAJ C -0.284733 -0.0677036 -0.0272578
CAA C -0.253096 -0.0469775 -0.0467818
NAH N -0.274345 -0.0965581 0.0163331
CAI C -0.276368 -0.128237 -0.00454297
OAD O -0.288603 -0.136684 -0.0631689
NAC N -0.264682 -0.150436 0.0422388
CAA C -0.118882 -0.0879877 -0.326499
CAI C -0.151868 -0.0817011 -0.289777
CAB C -0.173841 -0.0608522 -0.339912
CAF C -0.167923 -0.115123 -0.27339
CAJ C -0.20358 -0.111538 -0.244671
CAC C -0.220735 -0.14577 -0.241967
NAG N -0.205328 -0.0987683 -0.170091
CAH C -0.228076 -0.0765196 -0.148674
OAE O -0.247528 -0.0632834 -0.191508
NAD N -0.228226 -0.0690788 -0.0781499
CAH C -0.363938 -0.166472 -0.365006
CAF C -0.355723 -0.193435 -0.407515
CAE C -0.340766 -0.220792 -0.376688
CAG C -0.334099 -0.221381 -0.303027
CAI C -0.342314 -0.194467 -0.259977
CAP C -0.357171 -0.166865 -0.290696
CAK C -0.365935 -0.13801 -0.244942
CAQ C -0.338069 -0.112447 -0.248998
NAM N -0.307955 -0.124848 -0.212979
CAO C -0.27924 -0.130128 -0.247808
OAD O -0.276418 -0.125413 -0.314222
NAB N -0.25372 -0.141424 -0.208706
CAJ C -0.348731 -0.080547 -0.2126
NAL N -0.319641 -0.0581019 -0.207625
CAN C -0.322587 -0.0251955 -0.199188
OAC O -0.350104 -0.0117874 -0.194807
NAA N -0.294521 -0.00744077 -0.195564
O O -0.408334 -0.130791 -0.0858838
O O -0.348806 -0.163525 -0.0342345
O O -0.367758 -0.168486 0.111627
O O -0.340466 -0.123104 0.231313
O O -0.289402 -0.0702085 0.189885
O O -0.263359 -0.058151 -0.359652
O O -0.00142329 -0.253158 0.647103
O O -0.453755 -0.138673 0.0610056
O O -0.344461 0.022838 -0.388208
O O -0.331951 -0.0459216 -0.396482
O O -0.401443 -0.0620801 -0.369062
O O -0.342913 -0.0993331 -0.480311
O O -0.337395 -0.145893 0.387883
O O -0.445665 -0.20758 0.0992964
O O -0.40781 -0.105423 -0.491398
O O -0.0456202 -0.396915 0.267603
O O -0.260687 0.0290755 -0.388586
CAA C -0.107221 0.0277003 0.639531
CAE C -0.0828754 0.0445218 0.6921
CAF C -0.0523122 0.0224697 0.704485
CAG C -0.0448461 0.0199157 0.785934
CAH C -0.0435727 -0.016355 0.809082
CAI C -0.0663952 -0.0215856 0.875063
CAJ C -0.0536106 -0.0502927 0.92125
CAK C -0.081577 -0.0752426 0.934554
CAL C -0.0776317 -0.104392 0.882743
CAM C -0.102002 -0.131675 0.903943
CAN C -0.0824759 -0.163304 0.915896
CAO C -0.10365 -0.187836 0.958351
CAP C -0.0809527 -0.20623 1.01076
CAQ C -0.0775318 -0.242083 0.988475
CAR C -0.0462195 -0.256596 1.02363
CAS C -0.0556332 -0.284567 1.07614
NAT N -0.0418248 -0.31708 1.05511
CAC C -0.0462195 -0.340532 1.11498
CAD C -0.0596034 -0.329727 0.991341
CAB C -0.00584298 -0.315017 1.03861
CL Cl 0 -0.194099 0.750023

#END
#HEADER    ----                                    16-JAN-15   xxxx              
#COMPND    Oligourea-1-CTAB                                                                   
#REMARK   3
#REMARK   3 REFINEMENT.
#REMARK   3   PROGRAM     : REFMAC 5.8.0073  
#REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK   3
#REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK   3
#REMARK   3  DATA USED IN REFINEMENT.
#REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.46
#REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :   8.00
#REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK   3   COMPLETENESS FOR RANGE        (%) :  99.08
#REMARK   3   NUMBER OF REFLECTIONS             :    2691
#REMARK   3
#REMARK   3  FIT TO DATA USED IN REFINEMENT.
#REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK   3   R VALUE     (WORKING + TEST SET) : 0.17760
#REMARK   3   R VALUE            (WORKING SET) :  0.17506
#REMARK   3   FREE R VALUE                     :  0.24355
#REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  3.9
#REMARK   3   FREE R VALUE TEST SET COUNT      :   110
#REMARK   3
#REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK   3   TOTAL NUMBER OF BINS USED           :      20
#REMARK   3   BIN RESOLUTION RANGE HIGH           :    1.460
#REMARK   3   BIN RESOLUTION RANGE LOW            :    1.497
#REMARK   3   REFLECTION IN BIN     (WORKING SET) :      182
#REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) :   100.00
#REMARK   3   BIN R VALUE           (WORKING SET) :    0.304
#REMARK   3   BIN FREE R VALUE SET COUNT          :        6
#REMARK   3   BIN FREE R VALUE                    :    0.353
#REMARK   3
#REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK   3   ALL ATOMS                :      153
#REMARK   3
#REMARK   3  B VALUES.
#REMARK   3   FROM WILSON PLOT           (A**2) : NULL
#REMARK   3   MEAN B VALUE      (OVERALL, A**2) :  36.396
#REMARK   3   OVERALL ANISOTROPIC B VALUE.
#REMARK   3    B11 (A**2) :    -3.70
#REMARK   3    B22 (A**2) :     2.43
#REMARK   3    B33 (A**2) :     1.27
#REMARK   3    B12 (A**2) :    -0.00
#REMARK   3    B13 (A**2) :     0.00
#REMARK   3    B23 (A**2) :    -0.00
#REMARK   3
#REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK   3   ESU BASED ON R VALUE                            (A):   0.086
#REMARK   3   ESU BASED ON FREE R VALUE                       (A):   0.086
#REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.111
#REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):   7.627
#REMARK   3
#REMARK   3 CORRELATION COEFFICIENTS.
#REMARK   3   CORRELATION COEFFICIENT FO-FC      :   0.983
#REMARK   3   CORRELATION COEFFICIENT FO-FC FREE :   0.947
#REMARK   3
#REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   135 ; 0.012 ; 0.023
#REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   168 ; 1.871 ; 2.748
#REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    16 ; 0.053 ; 0.200
#REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   132 ; 0.032 ; 0.029
#REMARK   3
#REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   134 ; 4.680 ; 3.393
#REMARK   3   LONG RANGE B REFINED ATOMS (A**2)    :   163 ; 5.473 ;57.052
#REMARK   3
#REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
#REMARK   3   RIGID-BOND RESTRAINTS          (A**2):   134 ; 2.072 ; 3.000
#REMARK   3   SPHERICITY; FREE ATOMS         (A**2):     1 ;35.080 ; 5.000
#REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):   135 ;31.675 ; 5.000
#REMARK   3
#REMARK   3  NCS RESTRAINTS STATISTICS
#REMARK   3   NUMBER OF NCS GROUPS : NULL
#REMARK   3
#REMARK   3  TWIN DETAILS
#REMARK   3   NUMBER OF TWIN DOMAINS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  TLS DETAILS
#REMARK   3   NUMBER OF TLS GROUPS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  BULK SOLVENT MODELLING.
#REMARK   3   METHOD USED :  MASK
#REMARK   3   PARAMETERS FOR MASK CALCULATION
#REMARK   3   VDW PROBE RADIUS   :   1.20
#REMARK   3   ION PROBE RADIUS   :   0.80
#REMARK   3   SHRINKAGE RADIUS   :   0.80
#REMARK   3
#REMARK   3  OTHER REFINEMENT REMARKS:
#REMARK   3  HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
#REMARK   3  U VALUES      : REFINED INDIVIDUALLY
#REMARK   3
#LINKR        CAE ULT A   1                 NAB URG A   2                ULT-URG
#LINKR        CAC URL A   4                 NAB URF A   5                URL-URF
#LINKR        CAA URF A   5                 NAD URL A   6                URF-URL
#LINKR        CAC URL A   6                 NAB URG A   7                URL-URG
#LINKR        CAC URL A   9                 NAB UFT A  10                URL-UFT
#LINKR        CAA URG A   2                 NAC UOX A   3                URG-UOX
#LINKR        CAA UOX A   3                 NAD URL A   4                UOX-URL
#LINKR        CAA URG A   7                 NAC UOX A   8                URG-UOX
#LINKR        CAA UOX A   8                 NAD URL A   9                UOX-URL
#CRYST1   40.048   40.721   18.490  90.00  90.00  90.00 C 2 2 21                 
#SCALE1      0.024970  0.000000  0.000000        0.00000                         
#SCALE2     -0.000000  0.024557  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.054083        0.00000                         
#HETATM    1  CAA ULT A   1      -2.051  -3.647   8.956  1.00 45.02           C
#ANISOU    1  CAA ULT A   1     7006   4943   5153   -716     90   2137       C
#HETATM    2  CAK ULT A   1      -1.877  -3.508  10.480  1.00 47.32           C
#ANISOU    2  CAK ULT A   1     7738   4832   5409    184     55    262       C
#HETATM    3  CAB ULT A   1      -1.064  -2.255  10.785  1.00 48.97           C
#ANISOU    3  CAB ULT A   1     7490   6417   4697   -509  -1115     19       C
#HETATM    4  CAG ULT A   1      -1.150  -4.718  11.073  1.00 38.39           C
#ANISOU    4  CAG ULT A   1     4968   6171   3446   -258   -776    349       C
#HETATM    5  CAM ULT A   1      -1.842  -6.018  10.674  1.00 32.79           C
#ANISOU    5  CAM ULT A   1     4515   6036   1908   -230   -453    559       C
#HETATM    6  CAE ULT A   1      -0.842  -6.891   9.859  1.00 30.69           C
#ANISOU    6  CAE ULT A   1     3643   6302   1713   -527   -765    448       C
#HETATM    7  NAI ULT A   1      -2.239  -6.790  11.872  1.00 30.25           N
#ANISOU    7  NAI ULT A   1     4360   5774   1358    110   -370     73       N
#HETATM    8  CAJ ULT A   1      -3.386  -7.498  11.971  1.00 27.45           C
#ANISOU    8  CAJ ULT A   1     3789   5512   1127    395   -325    296       C
#HETATM    9  OAF ULT A   1      -4.279  -7.438  11.124  1.00 26.94           O
#ANISOU    9  OAF ULT A   1     4111   5065   1059    159   -437    751       O
#HETATM   10  NAH ULT A   1      -3.534  -8.235  13.077  1.00 27.36           N
#ANISOU   10  NAH ULT A   1     4388   5044    960   -102   -511     24       N
#HETATM   11  CAL ULT A   1      -4.693  -9.089  13.300  1.00 27.06           C
#ANISOU   11  CAL ULT A   1     4749   4204   1326   -324   -826    -29       C
#HETATM   12  CAD ULT A   1      -5.851  -8.288  13.868  1.00 30.07           C
#ANISOU   12  CAD ULT A   1     5760   3997   1665   -448   -256   -647       C
#HETATM   13  CAC ULT A   1      -4.280 -10.206  14.270  1.00 29.82           C
#ANISOU   13  CAC ULT A   1     5715   3770   1844   -107   -214     53       C
#HETATM   14  OAD URG A   2      -0.940 -11.458   5.439  1.00 57.58           O
#ANISOU   14  OAD URG A   2     7150   7096   7632   -577  -1791    -52       O
#HETATM   15  CAJ URG A   2      -1.937 -12.173   5.684  1.00 52.93           C
#ANISOU   15  CAJ URG A   2     5557   8248   6303    600   -348    488       C
#HETATM   16  OAE URG A   2      -1.965 -13.426   5.730  1.00 48.63           O
#ANISOU   16  OAE URG A   2     5042   8331   5104  -1014   -315      6       O
#HETATM   17  CAF URG A   2      -3.237 -11.449   5.960  1.00 45.61           C
#ANISOU   17  CAF URG A   2     6098   7853   3375    431    549    244       C
#HETATM   18  CAG URG A   2      -3.587 -11.610   7.430  1.00 35.48           C
#ANISOU   18  CAG URG A   2     4793   5741   2944     77   -147     81       C
#HETATM   19  CAK URG A   2      -3.963 -10.248   7.978  1.00 30.82           C
#ANISOU   19  CAK URG A   2     3985   5551   2173    232   -349    373       C
#HETATM   20  CAA URG A   2      -5.245 -10.365   8.881  1.00 27.74           C
#ANISOU   20  CAA URG A   2     4062   4142   2333   -242   -264    608       C
#HETATM   21  NAH URG A   2      -2.872  -9.745   8.818  1.00 31.21           N
#ANISOU   21  NAH URG A   2     4532   5315   2010     30   -229   -165       N
#HETATM   22  CAI URG A   2      -2.372  -8.494   8.792  1.00 31.34           C
#ANISOU   22  CAI URG A   2     3874   5952   2079   -488   -523    398       C
#HETATM   23  OAC URG A   2      -2.752  -7.647   7.978  1.00 33.72           O
#ANISOU   23  OAC URG A   2     4178   6798   1834    186     -5    557       O
#HETATM   24  NAB URG A   2      -1.416  -8.226   9.703  1.00 28.96           N
#ANISOU   24  NAB URG A   2     3935   6199    870   -611    141    -24       N
#HETATM   25  NAB UOX A   3     -11.648  -5.731  10.050  1.00 30.63           N
#ANISOU   25  NAB UOX A   3     4828   5646   1165    458   -757    127       N
#HETATM   26  CAE UOX A   3     -10.562  -5.149   9.248  1.00 33.47           C
#ANISOU   26  CAE UOX A   3     4561   5072   3083   -187   -585    -72       C
#HETATM   27  CAF UOX A   3      -9.280  -5.962   9.395  1.00 26.96           C
#ANISOU   27  CAF UOX A   3     4466   5017    759   -375   -673    156       C
#HETATM   28  CAG UOX A   3      -8.051  -5.045   9.307  1.00 28.88           C
#ANISOU   28  CAG UOX A   3     4303   4659   2010   -225    -36    294       C
#HETATM   29  CAJ UOX A   3      -6.970  -5.739   8.484  1.00 26.84           C
#ANISOU   29  CAJ UOX A   3     4130   4194   1874   -206   -592   -172       C
#HETATM   30  CAA UOX A   3      -5.809  -4.750   8.122  1.00 24.67           C
#ANISOU   30  CAA UOX A   3     4185   4064   1121    -83   -481     89       C
#HETATM   31  NAH UOX A   3      -6.332  -6.883   9.173  1.00 24.80           N
#ANISOU   31  NAH UOX A   3     4079   4204   1137   -389   -388    -75       N
#HETATM   32  CAI UOX A   3      -6.244  -8.128   8.659  1.00 25.61           C
#ANISOU   32  CAI UOX A   3     4113   3848   1770   -694   -532     79       C
#HETATM   33  OAD UOX A   3      -6.807  -8.447   7.598  1.00 27.72           O
#ANISOU   33  OAD UOX A   3     4493   5071    966    262   -306    -42       O
#HETATM   34  NAC UOX A   3      -5.537  -9.016   9.369  1.00 26.46           N
#ANISOU   34  NAC UOX A   3     4513   4385   1155   -468   -134    185       N
#HETATM   35  CAA URL A   4      -0.452  -6.112   2.749  1.00 42.54           C
#ANISOU   35  CAA URL A   4     4013  10149   2000  -1124   -270    248       C
#HETATM   36  CAI URL A   4      -1.771  -5.851   3.495  1.00 34.75           C
#ANISOU   36  CAI URL A   4     4090   6978   2133  -1120    155     65       C
#HETATM   37  CAB URL A   4      -2.580  -4.802   2.718  1.00 39.76           C
#ANISOU   37  CAB URL A   4     4034   8074   2999   -509    106    220       C
#HETATM   38  CAF URL A   4      -2.537  -7.186   3.621  1.00 30.61           C
#ANISOU   38  CAF URL A   4     3860   6765   1004   -877    102    -20       C
#HETATM   39  CAJ URL A   4      -3.949  -7.020   4.214  1.00 27.71           C
#ANISOU   39  CAJ URL A   4     3893   5412   1224   -337     23    -92       C
#HETATM   40  CAC URL A   4      -4.721  -8.379   4.090  1.00 27.48           C
#ANISOU   40  CAC URL A   4     3806   5586   1048   -436   -252   -228       C
#HETATM   41  NAG URL A   4      -3.906  -6.649   5.655  1.00 26.16           N
#ANISOU   41  NAG URL A   4     3636   5226   1078   -369    167     96       N
#HETATM   42  CAH URL A   4      -4.810  -5.813   6.184  1.00 26.96           C
#ANISOU   42  CAH URL A   4     3546   4759   1938   -358   -454   -348       C
#HETATM   43  OAE URL A   4      -5.672  -5.285   5.482  1.00 27.27           O
#ANISOU   43  OAE URL A   4     4302   4857   1202   -282     43    272       O
#HETATM   44  NAD URL A   4      -4.755  -5.559   7.505  1.00 26.91           N
#ANISOU   44  NAD URL A   4     3880   4597   1748   -102   -631     53       N
#HETATM   45  CAG URF A   5      -9.951 -10.222   4.221  1.00 29.54           C
#ANISOU   45  CAG URF A   5     4630   3840   2753   -485    549     22       C
#HETATM   46  CAE URF A   5     -10.152 -11.255   3.302  1.00 30.23           C
#ANISOU   46  CAE URF A   5     4885   3877   2721   -231    482   -191       C
#HETATM   47  CAD URF A   5     -11.262 -11.227   2.467  1.00 27.99           C
#ANISOU   47  CAD URF A   5     4910   3486   2239   -408    624   -399       C
#HETATM   48  CAF URF A   5     -12.161 -10.168   2.526  1.00 26.24           C
#ANISOU   48  CAF URF A   5     4596   3934   1439   -327    690   -108       C
#HETATM   49  CAH URF A   5     -11.968  -9.129   3.447  1.00 28.03           C
#ANISOU   49  CAH URF A   5     4586   4956   1104   -773    441   -281       C
#HETATM   50  CAL URF A   5     -10.854  -9.154   4.291  1.00 26.26           C
#ANISOU   50  CAL URF A   5     4016   4490   1469   -428    764    148       C
#HETATM   51  CAI URF A   5     -10.637  -8.050   5.239  1.00 24.75           C
#ANISOU   51  CAI URF A   5     4115   4578    709   -516     20    527       C
#HETATM   52  CAM URF A   5      -9.493  -7.163   4.749  1.00 22.49           C
#ANISOU   52  CAM URF A   5     3966   4210    366   -433    122    248       C
#HETATM   53  CAA URF A   5      -9.623  -5.709   5.321  1.00 23.93           C
#ANISOU   53  CAA URF A   5     4168   4083    842   -428   -420    346       C
#HETATM   54  NAJ URF A   5      -8.184  -7.717   5.139  1.00 22.94           N
#ANISOU   54  NAJ URF A   5     4050   4194    472   -623   -217    311       N
#HETATM   55  CAK URF A   5      -7.119  -7.830   4.313  1.00 25.17           C
#ANISOU   55  CAK URF A   5     4177   4069   1313   -287    -69   -112       C
#HETATM   56  OAC URF A   5      -7.183  -7.524   3.111  1.00 24.91           O
#ANISOU   56  OAC URF A   5     3965   4267   1230   -421    -27    -31       O
#HETATM   57  NAB URF A   5      -5.981  -8.307   4.846  1.00 24.57           N
#ANISOU   57  NAB URF A   5     4481   4283    569   -280     80     31       N
#HETATM   58  CAA URL A   6      -6.340   0.482   2.585  1.00 30.20           C
#ANISOU   58  CAA URL A   6     4433   3714   3326    239    209    371       C
#HETATM   59  CAI URL A   6      -6.958  -0.894   2.829  1.00 26.00           C
#ANISOU   59  CAI URL A   6     4412   3591   1876    273     42    515       C
#HETATM   60  CAB URL A   6      -8.435  -0.868   2.449  1.00 26.24           C
#ANISOU   60  CAB URL A   6     4568   3751   1649    245   -591    103       C
#HETATM   61  CAF URL A   6      -6.187  -1.939   2.010  1.00 25.57           C
#ANISOU   61  CAF URL A   6     4043   4323   1346   -256    396    117       C
#HETATM   62  CAJ URL A   6      -6.905  -3.298   1.953  1.00 24.85           C
#ANISOU   62  CAJ URL A   6     4031   4366   1044   -323   -129    467       C
#HETATM   63  CAC URL A   6      -6.038  -4.287   1.126  1.00 26.84           C
#ANISOU   63  CAC URL A   6     3867   4380   1951   -284    216    563       C
#HETATM   64  NAG URL A   6      -7.152  -3.911   3.295  1.00 22.41           N
#ANISOU   64  NAG URL A   6     4139   3454    922   -369    259      4       N
#HETATM   65  CAH URL A   6      -8.344  -4.441   3.663  1.00 21.75           C
#ANISOU   65  CAH URL A   6     3863   3754    646   -412   -148   -105       C
#HETATM   66  OAE URL A   6      -9.341  -4.380   2.947  1.00 24.25           O
#ANISOU   66  OAE URL A   6     4068   4338    807   -329   -316    196       O
#HETATM   67  NAD URL A   6      -8.423  -4.984   4.900  1.00 22.87           N
#ANISOU   67  NAD URL A   6     4083   3898    708     -5   -106     24       N
#HETATM   68  OAD URG A   7      -6.518 -11.461  -2.087  1.00 38.47           O
#ANISOU   68  OAD URG A   7     6058   6797   1762   -616   -392   -321       O
#HETATM   69  CAJ URG A   7      -7.524 -11.110  -1.439  1.00 34.15           C
#ANISOU   69  CAJ URG A   7     5581   5064   2330   -501   -579    257       C
#HETATM   70  OAE URG A   7      -8.314 -11.885  -0.842  1.00 35.36           O
#ANISOU   70  OAE URG A   7     5943   6271   1220  -1121   -590     69       O
#HETATM   71  CAF URG A   7      -7.826  -9.599  -1.391  1.00 32.04           C
#ANISOU   71  CAF URG A   7     5559   4919   1694   -437   -359    168       C
#HETATM   72  CAG URG A   7      -8.948  -9.319  -0.381  1.00 29.29           C
#ANISOU   72  CAG URG A   7     5610   4479   1038   -213   -595    934       C
#HETATM   73  CAK URG A   7      -9.185  -7.821  -0.269  1.00 27.04           C
#ANISOU   73  CAK URG A   7     4723   4314   1235   -714   -481    945       C
#HETATM   74  CAA URG A   7     -10.538  -7.542   0.452  1.00 25.36           C
#ANISOU   74  CAA URG A   7     4562   3773   1298   -862   -713    957       C
#HETATM   75  NAH URG A   7      -8.121  -7.213   0.521  1.00 27.57           N
#ANISOU   75  NAH URG A   7     5127   4249   1098   -643   -377    172       N
#HETATM   76  CAI URG A   7      -7.591  -6.002   0.289  1.00 27.24           C
#ANISOU   76  CAI URG A   7     4447   4264   1637   -476   -660    577       C
#HETATM   77  OAC URG A   7      -7.917  -5.311  -0.684  1.00 28.62           O
#ANISOU   77  OAC URG A   7     4688   4742   1442   -618   -687    688       O
#HETATM   78  NAB URG A   7      -6.660  -5.604   1.164  1.00 25.07           N
#ANISOU   78  NAB URG A   7     4293   4338    892   -458   -125    125       N
#HETATM   79  NAB UOX A   8     -16.003  -2.314   1.259  1.00 46.11           N
#ANISOU   79  NAB UOX A   8     5933   8395   3189  -1243   1119  -1863       N
#HETATM   80  CAE UOX A   8     -14.869  -1.677   0.570  1.00 38.62           C
#ANISOU   80  CAE UOX A   8     4420   6697   3557   -544   -249   -790       C
#HETATM   81  CAF UOX A   8     -13.693  -2.640   0.473  1.00 34.83           C
#ANISOU   81  CAF UOX A   8     4303   6356   2574   -736   -549   -388       C
#HETATM   82  CAG UOX A   8     -12.395  -1.872   0.243  1.00 32.48           C
#ANISOU   82  CAG UOX A   8     4062   6393   1883   -412    209    -67       C
#HETATM   83  CAJ UOX A   8     -11.403  -2.757  -0.504  1.00 27.40           C
#ANISOU   83  CAJ UOX A   8     4352   4334   1722   -377   -549     11       C
#HETATM   84  CAA UOX A   8     -10.136  -1.913  -0.865  1.00 26.44           C
#ANISOU   84  CAA UOX A   8     4243   4449   1355   -420   -735    274       C
#HETATM   85  NAH UOX A   8     -10.987  -3.932   0.302  1.00 24.33           N
#ANISOU   85  NAH UOX A   8     4565   3988    689   -870    109     99       N
#HETATM   86  CAI UOX A   8     -11.068  -5.222  -0.084  1.00 24.79           C
#ANISOU   86  CAI UOX A   8     3909   3848   1659   -699   -626    290       C
#HETATM   87  OAD UOX A   8     -11.558  -5.566  -1.168  1.00 26.30           O
#ANISOU   87  OAD UOX A   8     3962   5383    647   -502   -121    624       O
#HETATM   88  NAC UOX A   8     -10.600  -6.126   0.781  1.00 25.06           N
#ANISOU   88  NAC UOX A   8     4342   3996   1183   -699   -456    333       N
#HETATM   89  CAA URL A   9      -4.761  -3.583  -6.037  1.00 29.24           C
#ANISOU   89  CAA URL A   9     4026   4748   2336   -239    374    631       C
#HETATM   90  CAI URL A   9      -6.082  -3.327  -5.358  1.00 28.43           C
#ANISOU   90  CAI URL A   9     3992   4515   2294   -326    362    234       C
#HETATM   91  CAB URL A   9      -6.962  -2.478  -6.285  1.00 30.10           C
#ANISOU   91  CAB URL A   9     4714   4620   2101   -390    670    942       C
#HETATM   92  CAF URL A   9      -6.725  -4.688  -5.055  1.00 26.45           C
#ANISOU   92  CAF URL A   9     4230   4115   1704     48    336     40       C
#HETATM   93  CAJ URL A   9      -8.153  -4.542  -4.524  1.00 25.59           C
#ANISOU   93  CAJ URL A   9     3869   4222   1633   -323    -71    137       C
#HETATM   94  CAC URL A   9      -8.840  -5.936  -4.474  1.00 24.67           C
#ANISOU   94  CAC URL A   9     4118   4406    847   -310   -190    317       C
#HETATM   95  NAG URL A   9      -8.223  -4.022  -3.145  1.00 26.32           N
#ANISOU   95  NAG URL A   9     3845   4481   1673   -459    254    -28       N
#HETATM   96  CAH URL A   9      -9.134  -3.116  -2.749  1.00 27.20           C
#ANISOU   96  CAH URL A   9     4110   4150   2074   -390   -368   -106       C
#HETATM   97  OAE URL A   9      -9.913  -2.577  -3.541  1.00 25.96           O
#ANISOU   97  OAE URL A   9     4163   4172   1526   -308    279    412       O
#HETATM   98  NAD URL A   9      -9.140  -2.813  -1.445  1.00 26.64           N
#ANISOU   98  NAD URL A   9     4337   3943   1840   -541   -473    264       N
#HETATM   99  CAH UFT A  10     -14.575  -6.779  -6.749  1.00 33.68           C
#ANISOU   99  CAH UFT A  10     4272   4916   3609   -593     60   -184       C
#HETATM  100  CAF UFT A  10     -14.246  -7.877  -7.535  1.00 31.45           C
#ANISOU  100  CAF UFT A  10     4787   4255   2905   -675   -291    143       C
#HETATM  101  CAE UFT A  10     -13.647  -8.991  -6.965  1.00 32.58           C
#ANISOU  101  CAE UFT A  10     4490   3971   3916   -652    176    203       C
#HETATM  102  CAG UFT A  10     -13.380  -9.015  -5.603  1.00 34.91           C
#ANISOU  102  CAG UFT A  10     5161   3794   4310   -793   -872     88       C
#HETATM  103  CAI UFT A  10     -13.709  -7.919  -4.807  1.00 34.47           C
#ANISOU  103  CAI UFT A  10     4441   3710   4943   -657   -556     89       C
#HETATM  104  CAP UFT A  10     -14.304  -6.795  -5.375  1.00 32.95           C
#ANISOU  104  CAP UFT A  10     3727   4955   3838   -388   -721    482       C
#HETATM  105  CAK UFT A  10     -14.655  -5.620  -4.529  1.00 32.34           C
#ANISOU  105  CAK UFT A  10     3709   5409   3166   -476   -436    332       C
#HETATM  106  CAQ UFT A  10     -13.539  -4.579  -4.604  1.00 27.07           C
#ANISOU  106  CAQ UFT A  10     4316   4299   1668   -297      2    198       C
#HETATM  107  NAM UFT A  10     -12.333  -5.084  -3.938  1.00 26.52           N
#ANISOU  107  NAM UFT A  10     4442   4745    890   -861   -248    249       N
#HETATM  108  CAO UFT A  10     -11.183  -5.299  -4.582  1.00 27.87           C
#ANISOU  108  CAO UFT A  10     4320   4450   1818   -511   -162    300       C
#HETATM  109  OAD UFT A  10     -11.070  -5.107  -5.810  1.00 30.17           O
#ANISOU  109  OAD UFT A  10     4378   5423   1659   -571    -43    164       O
#HETATM  110  NAB UFT A  10     -10.161  -5.759  -3.859  1.00 25.25           N
#ANISOU  110  NAB UFT A  10     4172   4259   1161   -764     34    436       N
#HETATM  111  CAJ UFT A  10     -13.966  -3.280  -3.931  1.00 27.33           C
#ANISOU  111  CAJ UFT A  10     4496   4583   1302   -121   -512    145       C
#HETATM  112  NAL UFT A  10     -12.801  -2.366  -3.839  1.00 30.22           N
#ANISOU  112  NAL UFT A  10     4494   5523   1465   -338   -324      8       N
#HETATM  113  CAN UFT A  10     -12.919  -1.026  -3.683  1.00 31.00           C
#ANISOU  113  CAN UFT A  10     5046   5690   1041    -27   -807    250       C
#HETATM  114  OAC UFT A  10     -14.021  -0.480  -3.602  1.00 39.23           O
#ANISOU  114  OAC UFT A  10     5389   6781   2734    234   -565     98       O
#HETATM  115  NAA UFT A  10     -11.795  -0.303  -3.616  1.00 31.80           N
#ANISOU  115  NAA UFT A  10     4546   5990   1546    215     25    372       N
#HETATM  116  O   HOH B   1     -16.353  -5.326  -1.588  1.00 43.76           O
#HETATM  117  O   HOH B   2     -13.969  -6.659  -0.633  1.00 36.39           O
#HETATM  118  O   HOH B   3     -14.728  -6.861   2.064  1.00 35.19           O
#HETATM  119  O   HOH B   4     -13.635  -5.013   4.277  1.00 33.57           O
#HETATM  120  O   HOH B   5     -11.590  -2.859   3.511  1.00 31.56           O
#HETATM  121  O   HOH B   6     -10.547  -2.368  -6.650  1.00 38.76           O
#HETATM  122  O   HOH B   8      -0.057 -10.309  11.965  1.00 43.56           O
#HETATM  123  O   HOH B   9     -18.172  -5.647   1.128  1.00 69.21           O
#HETATM  124  O   HOH B  10     -13.795   0.930  -7.178  1.00 50.64           O
#HETATM  125  O   HOH B  11     -13.294  -1.870  -7.331  1.00 52.56           O
#HETATM  126  O   HOH B  12     -16.077  -2.528  -6.824  1.00 56.61           O
#HETATM  127  O   HOH B  13     -13.733  -4.045  -8.881  1.00 43.99           O
#HETATM  128  O   HOH B  14     -13.512  -5.941   7.172  1.00 58.53           O
#HETATM  129  O   HOH B  16     -17.848  -8.453   1.836  1.00 44.44           O
#HETATM  130  O   HOH B  17     -16.332  -4.293  -9.086  1.00 64.19           O
#HETATM  131  O   HOH B  18      -1.827 -16.163   4.948  1.00 66.65           O
#HETATM  132  O   HOH B  19     -10.440   1.184  -7.185  1.00 51.36           O
#HETATM  133  CAA DRG C   1      -4.294   1.128  11.825  0.50 69.10           C
#ANISOU  133  CAA DRG C   1    19208   2472   4575   2098   4244    364       C
#HETATM  134  CAE DRG C   1      -3.319   1.813  12.797  1.00 73.50           C
#ANISOU  134  CAE DRG C   1    17411   3742   6771   3180   2970    897       C
#HETATM  135  CAF DRG C   1      -2.095   0.915  13.026  1.00 76.17           C
#ANISOU  135  CAF DRG C   1    17407   5810   5722   3472   1342    611       C
#HETATM  136  CAG DRG C   1      -1.796   0.811  14.532  1.00 89.76           C
#ANISOU  136  CAG DRG C   1    14891  14389   4823    807   4024   4363       C
#HETATM  137  CAH DRG C   1      -1.745  -0.666  14.960  1.00 84.35           C
#ANISOU  137  CAH DRG C   1    10245  14247   7556   -517  -1217   3965       C
#HETATM  138  CAI DRG C   1      -2.659  -0.879  16.180  1.00 75.73           C
#ANISOU  138  CAI DRG C   1     4521  12455  11796   -199   -624   4123       C
#HETATM  139  CAJ DRG C   1      -2.147  -2.048  17.034  1.00 70.03           C
#ANISOU  139  CAJ DRG C   1     5813  10163  10632   -517    -78   2683       C
#HETATM  140  CAK DRG C   1      -3.267  -3.064  17.280  1.00 49.86           C
#ANISOU  140  CAK DRG C   1     4890   8511   5543    794   1730    468       C
#HETATM  141  CAL DRG C   1      -3.109  -4.251  16.322  1.00 52.11           C
#ANISOU  141  CAL DRG C   1     4189   8850   6760    218   -409   -672       C
#HETATM  142  CAM DRG C   1      -4.085  -5.362  16.714  1.00 42.82           C
#ANISOU  142  CAM DRG C   1     4615   7521   4133    286   -689  -2113       C
#HETATM  143  CAN DRG C   1      -3.303  -6.650  16.935  1.00 42.33           C
#ANISOU  143  CAN DRG C   1     4763   7156   4164    328   -193  -2419       C
#HETATM  144  CAO DRG C   1      -4.151  -7.649  17.720  1.00 43.73           C
#ANISOU  144  CAO DRG C   1     5881   8292   2439   -532   -609  -2703       C
#HETATM  145  CAP DRG C   1      -3.242  -8.398  18.689  1.00 46.25           C
#ANISOU  145  CAP DRG C   1     5556   8036   3979  -1154  -1035  -2153       C
#HETATM  146  CAQ DRG C   1      -3.105  -9.858  18.277  1.00 42.99           C
#ANISOU  146  CAQ DRG C   1     6049   8147   2135  -1303    -29  -2267       C
#HETATM  147  CAR DRG C   1      -1.851 -10.449  18.927  1.00 45.83           C
#ANISOU  147  CAR DRG C   1     4692   8675   4044  -1429   1284  -1221       C
#HETATM  148  CAS DRG C   1      -2.228 -11.588  19.898  1.00 57.81           C
#ANISOU  148  CAS DRG C   1     7696   9779   4488  -1595   1402   -358       C
#HETATM  149  NAT DRG C   1      -1.675 -12.912  19.509  1.00 62.41           N
#ANISOU  149  NAT DRG C   1     9478  11204   3031  -1428   3459  -1270       N
#HETATM  150  CAC DRG C   1      -1.851 -13.867  20.616  1.00 70.07           C
#ANISOU  150  CAC DRG C   1    10358  10706   5556  -3656    925     14       C
#HETATM  151  CAD DRG C   1      -2.387 -13.427  18.330  1.00 68.83           C
#ANISOU  151  CAD DRG C   1     9971  12264   3917  -2180   3441  -1963       C
#HETATM  152  CAB DRG C   1      -0.234 -12.828  19.204  1.00 60.77           C
#ANISOU  152  CAB DRG C   1     8880  11326   2880  -3505   1698   -378       C
#HETATM  153 CL   CL  D   1      -0.000  -7.904  13.868  0.50 46.77          CL
#ANISOU  153 CL   CL  D   1     7065   5983   4718     -5  -2913      4      CL

_chemical_name_systematic        Oligourea-1-CTAB
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0001
_database_code_depnum_ccdc_archive 'CCDC 1050870'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 -x,y,1/2-z
_cell_length_a                   40.171
_cell_length_b                   40.852
_cell_length_c                   18.8
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30852
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CAA C 0.0425687 -0.082788 -0.515314
CAK C 0.0392329 -0.0890301 -0.595367
CAB C 0.0188448 -0.0613199 -0.628558
CAG C 0.0215831 -0.121759 -0.609356
CAM C 0.0414734 -0.150717 -0.57941
CAE C 0.0182224 -0.172063 -0.532548
NAI N 0.0538955 -0.171059 -0.638398
CAJ C 0.0840421 -0.185477 -0.6401
OAF O 0.104829 -0.181194 -0.592814
NAH N 0.0910125 -0.203984 -0.69776
CAL C 0.122902 -0.221731 -0.706164
CAD C 0.149613 -0.199822 -0.739408
CAC C 0.117375 -0.251595 -0.754036
OAD O 0.031939 -0.296465 -0.229094
CAJ C 0.0462033 -0.302511 -0.28654
OAE O 0.0517048 -0.330393 -0.311593
CAF C 0.057057 -0.272916 -0.330422
CAG C 0.0875273 -0.280676 -0.376858
CAK C 0.0974351 -0.248976 -0.41489
CAA C 0.130793 -0.253039 -0.457017
NAH N 0.0708981 -0.238915 -0.465421
CAI C 0.0567334 -0.208586 -0.469145
OAC O 0.0642016 -0.186212 -0.428294
NAB N 0.0339305 -0.203984 -0.52058
NAB N 0.297434 -0.146017 -0.551857
CAE C 0.282248 -0.117108 -0.518825
CAF C 0.253545 -0.126899 -0.469836
CAG C 0.224992 -0.141293 -0.513453
CAH C 0.193352 -0.120706 -0.503772
CAK C 0.169777 -0.138478 -0.453028
CAA C 0.140178 -0.115859 -0.431964
NAI N 0.154915 -0.167853 -0.485474
CAJ C 0.153322 -0.197154 -0.453294
OAD O 0.166466 -0.201976 -0.39473
NAC N 0.137266 -0.220923 -0.488772
CAA C 0.00923567 -0.147976 -0.148669
CAI C 0.0431164 -0.142664 -0.183828
CAB C 0.0638531 -0.119702 -0.137233
CAF C 0.0605671 -0.175808 -0.191647
CAJ C 0.0957423 -0.171671 -0.221328
CAC C 0.114936 -0.204302 -0.210796
NAG N 0.094647 -0.163153 -0.298455
CAH C 0.116803 -0.142419 -0.327444
OAE O 0.138386 -0.129372 -0.291327
NAD N 0.114886 -0.136348 -0.397018
CAG C 0.247123 -0.256418 -0.220211
CAE C 0.25123 -0.282635 -0.173296
CAD C 0.27605 -0.281606 -0.121595
CAF C 0.296761 -0.254361 -0.116382
CAH C 0.292579 -0.227948 -0.162605
CAL C 0.267685 -0.228879 -0.214626
CAI C 0.263553 -0.200801 -0.2642
CAM C 0.235447 -0.17806 -0.239945
CAA C 0.239157 -0.143618 -0.275583
NAJ N 0.202438 -0.190985 -0.259998
CAK C 0.175378 -0.191671 -0.217072
OAC O 0.176648 -0.18325 -0.154148
NAB N 0.147323 -0.202857 -0.24654
CAA C 0.158201 0.0116765 -0.141488
CAI C 0.173636 -0.0221535 -0.153456
CAB C 0.209533 -0.0222269 -0.125956
CAF C 0.152625 -0.0474893 -0.113669
CAJ C 0.170673 -0.0804135 -0.106382
CAC C 0.149065 -0.103203 -0.0582973
NAG N 0.176872 -0.0968634 -0.176488
CAH C 0.206471 -0.110498 -0.193615
OAE O 0.230842 -0.108466 -0.154148
NAD N 0.20911 -0.125381 -0.256753
OAD O 0.158898 -0.277421 0.109786
CAJ C 0.187153 -0.270077 0.0876056
OAE O 0.208213 -0.289636 0.0630313
CAF C 0.196887 -0.233872 0.0912226
CAG C 0.220212 -0.22621 0.0298933
CAK C 0.225863 -0.189443 0.0251062
CAA C 0.259769 -0.183495 -0.0134041
NAH N 0.199501 -0.175245 -0.0187232
CAI C 0.186904 -0.145112 -0.00984034
OAC O 0.19604 -0.127168 0.039255
NAB N 0.163678 -0.135809 -0.0570208
NAB N 0.404428 -0.0813927 -0.113403
CAE C 0.406942 -0.0600225 -0.0504783
CAF C 0.374306 -0.0413695 -0.0372869
CAG C 0.347794 -0.0650407 -0.00989353
CAH C 0.313888 -0.048346 -0.0135637
CAK C 0.287999 -0.0684433 0.027021
CAA C 0.257479 -0.0466815 0.0464889
NAI N 0.275676 -0.0960066 -0.0164892
CAJ C 0.275303 -0.12685 0.00654249
OAD O 0.286654 -0.13439 0.064893
NAC N 0.262408 -0.149297 -0.0360103
CAA C 0.118271 -0.0912822 0.314572
CAI C 0.151555 -0.082739 0.280583
CAB C 0.172067 -0.0622746 0.33255
CAF C 0.169528 -0.114488 0.263455
CAJ C 0.20545 -0.10805 0.242498
CAC C 0.224021 -0.141024 0.24553
NAG N 0.208189 -0.0965941 0.16803
CAH C 0.231215 -0.0748078 0.146116
OAE O 0.250608 -0.0613199 0.187924
NAD N 0.231937 -0.0681006 0.0767546
CAH C 0.363975 -0.166384 0.352018
CAF C 0.354217 -0.194535 0.38856
CAE C 0.340201 -0.220801 0.352444
CAG C 0.335895 -0.218867 0.279253
CAI C 0.345479 -0.190814 0.242338
CAP C 0.359519 -0.164425 0.278561
CAK C 0.369626 -0.134292 0.239094
CAQ C 0.342019 -0.108295 0.245051
NAM N 0.311225 -0.120828 0.212338
CAO C 0.282871 -0.12521 0.248562
OAD O 0.281028 -0.11887 0.31271
NAB N 0.256757 -0.137058 0.212445
CAJ C 0.352848 -0.0762766 0.20803
NAL N 0.32417 -0.0537069 0.200849
CAN C 0.327257 -0.0207337 0.197764
OAC O 0.35454 -0.00714787 0.201647
NAA N 0.299325 -0.00313331 0.19069
O O 0.411772 -0.136324 0.0677121
O O 0.349512 -0.164719 0.0444677
O O 0.360888 -0.174731 -0.100797
O O 0.336293 -0.128784 -0.215477
O O 0.348964 -0.158036 -0.354039
O O 0.290115 -0.0720907 -0.184254
O O 0.268332 -0.0480768 0.348454
O O 0.360017 -0.0626662 0.396539
O O 0.373983 -0.0651631 -0.247232
O O 0.433728 -0.0669501 0.31388
O O 0.411224 -0.0235243 0.124999
O O 0.303259 -0.066485 -0.371699
O O 0.237862 -0.0375753 -0.370369
O O 0.0612641 -0.332033 -0.828024
O O 0.439528 -0.0925796 0.162658
O O 0.0471243 -0.265499 -0.816163
O O 0.0156334 -0.253064 -0.657919
CAA C 0.0485433 -0.0121661 -1.15595
CAE C 0.0369178 -0.0303784 -1.08909
CAF C 0.0661434 -0.0346867 -1.03706
CAG C 0.0581026 -0.0624949 -0.984778
CAH C 0.0843409 -0.0644532 -0.925683
CAI C 0.0738854 -0.0906457 -0.871747
CAJ C 0.0972858 -0.12029 -0.877066
CAK C 0.0813785 -0.146629 -0.92446
CAL C 0.0991777 -0.179358 -0.912758
CAM C 0.0994764 -0.199014 -0.982225
CAN C 0.0689813 -0.221584 -0.984938
CAO C 0.0800591 -0.257323 -0.992704
CAP C 0.0638033 -0.272231 -1.05893
CAQ C 0.033358 -0.292328 -1.03669
CAR C 0.0365195 -0.32726 -1.06542
CAS C 0.0419215 -0.351274 -1.00324
NAT N 0.0167537 -0.377931 -0.999618
CAC C -0.017376 -0.364957 -1.00616
CAD C 0.0224793 -0.402239 -1.05632
CAB C 0.019965 -0.394332 -0.930204
CL Cl 0.125466 -0.38104 -0.98898
CL Cl 0.055887 -0.29365 -0.578452
CL Cl 0.0183718 -0.19708 -0.77478

#END
#HEADER    ----                                    01-OCT-14   xxxx              
#COMPND    Oligourea-2-CTAB                                                                   
#REMARK   3
#REMARK   3 REFINEMENT.
#REMARK   3   PROGRAM     : REFMAC 5.8.0073  
#REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK   3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK   3
#REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK   3
#REMARK   3  DATA USED IN REFINEMENT.
#REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.49
#REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :  28.64
#REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK   3   COMPLETENESS FOR RANGE        (%) :  99.71
#REMARK   3   NUMBER OF REFLECTIONS             :    2560
#REMARK   3
#REMARK   3  FIT TO DATA USED IN REFINEMENT.
#REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK   3   R VALUE     (WORKING + TEST SET) : 0.18413
#REMARK   3   R VALUE            (WORKING SET) :  0.18049
#REMARK   3   FREE R VALUE                     :  0.25116
#REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.4
#REMARK   3   FREE R VALUE TEST SET COUNT      :   147
#REMARK   3
#REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK   3   TOTAL NUMBER OF BINS USED           :      20
#REMARK   3   BIN RESOLUTION RANGE HIGH           :    1.492
#REMARK   3   BIN RESOLUTION RANGE LOW            :    1.531
#REMARK   3   REFLECTION IN BIN     (WORKING SET) :      170
#REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) :    96.34
#REMARK   3   BIN R VALUE           (WORKING SET) :    0.298
#REMARK   3   BIN FREE R VALUE SET COUNT          :       14
#REMARK   3   BIN FREE R VALUE                    :    0.525
#REMARK   3
#REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK   3   ALL ATOMS                :      157
#REMARK   3
#REMARK   3  B VALUES.
#REMARK   3   FROM WILSON PLOT           (A**2) : NULL
#REMARK   3   MEAN B VALUE      (OVERALL, A**2) :  34.368
#REMARK   3   OVERALL ANISOTROPIC B VALUE.
#REMARK   3    B11 (A**2) :    -3.03
#REMARK   3    B22 (A**2) :     0.96
#REMARK   3    B33 (A**2) :     2.06
#REMARK   3    B12 (A**2) :    -0.00
#REMARK   3    B13 (A**2) :     0.00
#REMARK   3    B23 (A**2) :    -0.00
#REMARK   3
#REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK   3   ESU BASED ON R VALUE                            (A):   0.098
#REMARK   3   ESU BASED ON FREE R VALUE                       (A):   0.095
#REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.082
#REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):   5.450
#REMARK   3
#REMARK   3 CORRELATION COEFFICIENTS.
#REMARK   3   CORRELATION COEFFICIENT FO-FC      :   0.976
#REMARK   3   CORRELATION COEFFICIENT FO-FC FREE :   0.948
#REMARK   3
#REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   137 ; 0.010 ; 0.023
#REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   170 ; 1.757 ; 2.747
#REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):    16 ; 0.059 ; 0.200
#REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   132 ; 0.026 ; 0.029
#REMARK   3
#REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   134 ; 3.664 ; 3.119
#REMARK   3   LONG RANGE B REFINED ATOMS (A**2)    :   170 ; 5.743 ;******
#REMARK   3
#REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
#REMARK   3   RIGID-BOND RESTRAINTS          (A**2):   134 ; 1.671 ; 3.000
#REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):   140 ;26.653 ; 5.000
#REMARK   3
#REMARK   3  NCS RESTRAINTS STATISTICS
#REMARK   3   NUMBER OF NCS GROUPS : NULL
#REMARK   3
#REMARK   3  TWIN DETAILS
#REMARK   3   NUMBER OF TWIN DOMAINS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  TLS DETAILS
#REMARK   3   NUMBER OF TLS GROUPS  : NULL
#REMARK   3
#REMARK   3
#REMARK   3  BULK SOLVENT MODELLING.
#REMARK   3   METHOD USED :  MASK
#REMARK   3   PARAMETERS FOR MASK CALCULATION
#REMARK   3   VDW PROBE RADIUS   :   1.20
#REMARK   3   ION PROBE RADIUS   :   0.80
#REMARK   3   SHRINKAGE RADIUS   :   0.80
#REMARK   3
#REMARK   3  OTHER REFINEMENT REMARKS:
#REMARK   3  HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
#REMARK   3  U VALUES      : REFINED INDIVIDUALLY
#REMARK   3
#LINKR        CAE ULT A   1                 NAB URG A   2                ULT-URG
#LINKR        CAA URG A   2                 NAC URK A   3                URG-URK
#LINKR        CAA URK A   3                 NAD URL A   4                URK-URL
#LINKR        CAC URL A   4                 NAB URF A   5                URL-URF
#LINKR        CAA URF A   5                 NAD URL A   6                URF-URL
#LINKR        CAC URL A   6                 NAB URG A   7                URL-URG
#LINKR        CAA URG A   7                 NAC URK A   8                URG-URK
#LINKR        CAA URK A   8                 NAD URL A   9                URK-URL
#LINKR        CAC URL A   9                 NAB UFT A  10                URL-UFT
#CRYST1   40.171   40.852   18.800  90.00  90.00  90.00 C 2 2 21                 
#SCALE1      0.024894  0.000000  0.000000        0.00000                         
#SCALE2     -0.000000  0.024479  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.053191        0.00000                         
#HETATM    1  CAA ULT A   1       1.710  -3.382  -9.688  1.00 46.98           C
#ANISOU    1  CAA ULT A   1     5917   6415   5519    176   -747     88       C
#HETATM    2  CAK ULT A   1       1.576  -3.637 -11.193  1.00 43.34           C
#ANISOU    2  CAK ULT A   1     5327   6031   5109      9   -200    588       C
#HETATM    3  CAB ULT A   1       0.757  -2.505 -11.817  1.00 48.37           C
#ANISOU    3  CAB ULT A   1     6068   6208   6099    430    -97    945       C
#HETATM    4  CAG ULT A   1       0.867  -4.974 -11.456  1.00 34.15           C
#ANISOU    4  CAG ULT A   1     4974   6207   1791    133   -174    319       C
#HETATM    5  CAM ULT A   1       1.666  -6.157 -10.893  1.00 30.87           C
#ANISOU    5  CAM ULT A   1     3942   5669   2118   -140   -466   -354       C
#HETATM    6  CAE ULT A   1       0.732  -7.029 -10.012  1.00 26.51           C
#ANISOU    6  CAE ULT A   1     3498   6229    344    331   -386   -528       C
#HETATM    7  NAI ULT A   1       2.165  -6.988 -12.002  1.00 27.18           N
#ANISOU    7  NAI ULT A   1     4054   5510    761   -149   -436    482       N
#HETATM    8  CAJ ULT A   1       3.376  -7.577 -12.034  1.00 26.02           C
#ANISOU    8  CAJ ULT A   1     3927   4525   1434   -365   -621   -221       C
#HETATM    9  OAF ULT A   1       4.211  -7.402 -11.145  1.00 24.19           O
#ANISOU    9  OAF ULT A   1     3748   4272   1168   -348   -333   -521       O
#HETATM   10  NAH ULT A   1       3.656  -8.333 -13.118  1.00 27.60           N
#ANISOU   10  NAH ULT A   1     4882   4781    822   -232   -444    129       N
#HETATM   11  CAL ULT A   1       4.937  -9.058 -13.276  1.00 26.10           C
#ANISOU   11  CAL ULT A   1     5408   3587    920    -52   -529    248       C
#HETATM   12  CAD ULT A   1       6.010  -8.163 -13.901  1.00 27.30           C
#ANISOU   12  CAD ULT A   1     4931   4092   1347    246    -89    395       C
#HETATM   13  CAC ULT A   1       4.715 -10.278 -14.176  1.00 29.67           C
#ANISOU   13  CAC ULT A   1     6314   3444   1515   -306     82     46       C
#HETATM   14  OAD URG A   2       1.283 -12.111  -4.307  1.00 54.24           O
#ANISOU   14  OAD URG A   2     7629   9082   3896  -1579   1107    688       O
#HETATM   15  CAJ URG A   2       1.856 -12.358  -5.387  1.00 36.38           C
#ANISOU   15  CAJ URG A   2     4882   6138   2800   -878    222    502       C
#HETATM   16  OAE URG A   2       2.077 -13.497  -5.858  1.00 36.67           O
#ANISOU   16  OAE URG A   2     5226   6556   2150   -528   -290     87       O
#HETATM   17  CAF URG A   2       2.292 -11.149  -6.212  1.00 34.58           C
#ANISOU   17  CAF URG A   2     4656   5754   2726   -730   -165    411       C
#HETATM   18  CAG URG A   2       3.516 -11.466  -7.085  1.00 29.25           C
#ANISOU   18  CAG URG A   2     4538   4887   1686   -422   -569    298       C
#HETATM   19  CAK URG A   2       3.914 -10.171  -7.800  1.00 25.66           C
#ANISOU   19  CAK URG A   2     3403   4793   1554   -579   -274   -110       C
#HETATM   20  CAA URG A   2       5.254 -10.337  -8.592  1.00 23.10           C
#ANISOU   20  CAA URG A   2     3698   4198    878   -557   -184   -582       C
#HETATM   21  NAH URG A   2       2.848  -9.760  -8.750  1.00 27.53           N
#ANISOU   21  NAH URG A   2     4234   5387    837   -712   -514    104       N
#HETATM   22  CAI URG A   2       2.279  -8.521  -8.820  1.00 26.37           C
#ANISOU   22  CAI URG A   2     3024   5611   1382   -485   -553   -568       C
#HETATM   23  OAC URG A   2       2.579  -7.607  -8.052  1.00 24.53           O
#ANISOU   23  OAC URG A   2     3290   5357    671   -345   -342   -297       O
#HETATM   24  NAB URG A   2       1.363  -8.333  -9.787  1.00 25.38           N
#ANISOU   24  NAB URG A   2     3271   5964    407    -23     18    -28       N
#HETATM   25  NAB URK A   3      11.948  -5.965 -10.375  1.00 34.52           N
#ANISOU   25  NAB URK A   3     5583   5458   2075    790   -886    -36       N
#HETATM   26  CAE URK A   3      11.338  -4.784  -9.754  1.00 34.66           C
#ANISOU   26  CAE URK A   3     6295   5517   1357    233   -525   -567       C
#HETATM   27  CAF URK A   3      10.185  -5.184  -8.833  1.00 38.72           C
#ANISOU   27  CAF URK A   3     6745   5488   2477   -242   -222   -107       C
#HETATM   28  CAG URK A   3       9.038  -5.772  -9.653  1.00 34.79           C
#ANISOU   28  CAG URK A   3     5953   5106   2158    318    542  -1079       C
#HETATM   29  CAH URK A   3       7.767  -4.931  -9.471  1.00 26.96           C
#ANISOU   29  CAH URK A   3     5045   4702    497   -236    170   -481       C
#HETATM   30  CAK URK A   3       6.820  -5.657  -8.517  1.00 25.81           C
#ANISOU   30  CAK URK A   3     3976   4396   1432    -87   -260     18       C
#HETATM   31  CAA URK A   3       5.631  -4.733  -8.121  1.00 24.87           C
#ANISOU   31  CAA URK A   3     3955   3918   1576   -222   -495    109       C
#HETATM   32  NAI URK A   3       6.223  -6.857  -9.127  1.00 24.27           N
#ANISOU   32  NAI URK A   3     4238   4724    258    -47     97   -103       N
#HETATM   33  CAJ URK A   3       6.159  -8.054  -8.522  1.00 24.57           C
#ANISOU   33  CAJ URK A   3     3801   4089   1444    219   -258   -324       C
#HETATM   34  OAD URK A   3       6.687  -8.251  -7.421  1.00 25.09           O
#ANISOU   34  OAD URK A   3     3619   4658   1254   -368   -314   -675       O
#HETATM   35  NAC URK A   3       5.514  -9.025  -9.189  1.00 22.78           N
#ANISOU   35  NAC URK A   3     3804   4345    504    108     73   -240       N
#HETATM   36  CAA URL A   4       0.371  -6.045  -2.795  1.00 34.18           C
#ANISOU   36  CAA URL A   4     4288   7737    959    -54   -629   -179       C
#HETATM   37  CAI URL A   4       1.732  -5.828  -3.456  1.00 28.82           C
#ANISOU   37  CAI URL A   4     3663   5280   2004   -700    688    110       C
#HETATM   38  CAB URL A   4       2.565  -4.890  -2.580  1.00 33.55           C
#ANISOU   38  CAB URL A   4     4122   6144   2479   -758    558   -426       C
#HETATM   39  CAF URL A   4       2.433  -7.182  -3.603  1.00 26.12           C
#ANISOU   39  CAF URL A   4     3656   5215   1052   -562     68    190       C
#HETATM   40  CAJ URL A   4       3.846  -7.013  -4.161  1.00 23.83           C
#ANISOU   40  CAJ URL A   4     3508   4474   1071   -625   -202    299       C
#HETATM   41  CAC URL A   4       4.617  -8.346  -3.963  1.00 23.05           C
#ANISOU   41  CAC URL A   4     3712   4732    313   -448   -359    125       C
#HETATM   42  NAG URL A   4       3.802  -6.665  -5.611  1.00 23.31           N
#ANISOU   42  NAG URL A   4     3430   4562    865   -119   -425   -139       N
#HETATM   43  CAH URL A   4       4.692  -5.818  -6.156  1.00 25.07           C
#ANISOU   43  CAH URL A   4     3350   4156   2020     94   -360     34       C
#HETATM   44  OAE URL A   4       5.559  -5.285  -5.477  1.00 23.04           O
#ANISOU   44  OAE URL A   4     3540   4893    320   -132    463   -111       O
#HETATM   45  NAD URL A   4       4.615  -5.570  -7.464  1.00 24.94           N
#ANISOU   45  NAD URL A   4     3579   3879   2018     37   -286     81       N
#HETATM   46  CAG URF A   5       9.927 -10.475  -4.140  1.00 29.20           C
#ANISOU   46  CAG URF A   5     4545   3707   2843   1031    354   -455       C
#HETATM   47  CAE URF A   5      10.092 -11.546  -3.258  1.00 30.72           C
#ANISOU   47  CAE URF A   5     4653   3313   3705    729    248   -313       C
#HETATM   48  CAD URF A   5      11.089 -11.504  -2.286  1.00 30.09           C
#ANISOU   48  CAD URF A   5     5109   3512   2810    805    359   -400       C
#HETATM   49  CAF URF A   5      11.921 -10.391  -2.188  1.00 26.14           C
#ANISOU   49  CAF URF A   5     4591   4181   1158    661    266   -953       C
#HETATM   50  CAH URF A   5      11.753  -9.312  -3.057  1.00 29.13           C
#ANISOU   50  CAH URF A   5     3965   4804   2298    939    195   -298       C
#HETATM   51  CAL URF A   5      10.753  -9.350  -4.035  1.00 27.21           C
#ANISOU   51  CAL URF A   5     3918   4319   2098    858    346    -85       C
#HETATM   52  CAI URF A   5      10.587  -8.203  -4.967  1.00 24.08           C
#ANISOU   52  CAI URF A   5     3946   4245    958    273    150   -500       C
#HETATM   53  CAM URF A   5       9.458  -7.274  -4.511  1.00 20.68           C
#ANISOU   53  CAM URF A   5     3804   3788    264     87    154   -122       C
#HETATM   54  CAA URF A   5       9.607  -5.867  -5.181  1.00 21.07           C
#ANISOU   54  CAA URF A   5     3550   3962    493   -103   -576    310       C
#HETATM   55  NAJ URF A   5       8.132  -7.802  -4.888  1.00 21.04           N
#ANISOU   55  NAJ URF A   5     3857   3799    337    387   -303   -484       N
#HETATM   56  CAK URF A   5       7.045  -7.830  -4.081  1.00 23.53           C
#ANISOU   56  CAK URF A   5     3646   3663   1630   -229    -15   -106       C
#HETATM   57  OAC URF A   5       7.096  -7.486  -2.898  1.00 22.99           O
#ANISOU   57  OAC URF A   5     3496   4001   1237    -53   -220    368       O
#HETATM   58  NAB URF A   5       5.918  -8.287  -4.635  1.00 21.61           N
#ANISOU   58  NAB URF A   5     4149   3799    260   -356   -164    -12       N
#HETATM   59  CAA URL A   6       6.355   0.477  -2.660  1.00 27.90           C
#ANISOU   59  CAA URL A   6     4456   4277   1867     46   -432      4       C
#HETATM   60  CAI URL A   6       6.975  -0.905  -2.885  1.00 26.75           C
#ANISOU   60  CAI URL A   6     4297   4006   1858   -296    -77   -148       C
#HETATM   61  CAB URL A   6       8.417  -0.908  -2.368  1.00 28.64           C
#ANISOU   61  CAB URL A   6     4619   4731   1531    122   -438    182       C
#HETATM   62  CAF URL A   6       6.131  -1.940  -2.137  1.00 23.92           C
#ANISOU   62  CAF URL A   6     4110   4294    684     63    134   -161       C
#HETATM   63  CAJ URL A   6       6.856  -3.285  -2.000  1.00 23.85           C
#ANISOU   63  CAJ URL A   6     3546   4340   1173    -29    -48   -189       C
#HETATM   64  CAC URL A   6       5.988  -4.216  -1.096  1.00 24.63           C
#ANISOU   64  CAC URL A   6     3251   4418   1687      0    271   -314       C
#HETATM   65  NAG URL A   6       7.105  -3.957  -3.318  1.00 21.45           N
#ANISOU   65  NAG URL A   6     3674   3779    697   -213   -242    317       N
#HETATM   66  CAH URL A   6       8.294  -4.514  -3.640  1.00 21.91           C
#ANISOU   66  CAH URL A   6     3872   3579    872    -69   -339    368       C
#HETATM   67  OAE URL A   6       9.273  -4.431  -2.898  1.00 22.05           O
#ANISOU   67  OAE URL A   6     3947   4176    255   -361    -43    -83       O
#HETATM   68  NAD URL A   6       8.400  -5.122  -4.827  1.00 20.90           N
#ANISOU   68  NAD URL A   6     3525   3824    592   -322   -259    588       N
#HETATM   69  OAD URG A   7       6.383 -11.333   2.064  1.00 38.80           O
#ANISOU   69  OAD URG A   7     5487   5437   3818    115   -928      4       O
#HETATM   70  CAJ URG A   7       7.518 -11.033   1.647  1.00 32.08           C
#ANISOU   70  CAJ URG A   7     5562   4575   2051    503   -594   -527       C
#HETATM   71  OAE URG A   7       8.364 -11.832   1.185  1.00 32.58           O
#ANISOU   71  OAE URG A   7     6328   4738   1311    686    385    186       O
#HETATM   72  CAF URG A   7       7.909  -9.554   1.715  1.00 28.67           C
#ANISOU   72  CAF URG A   7     5202   4590   1100    301     15   -438       C
#HETATM   73  CAG URG A   7       8.846  -9.241   0.562  1.00 27.32           C
#ANISOU   73  CAG URG A   7     4740   4121   1517    308     31   -243       C
#HETATM   74  CAK URG A   7       9.073  -7.739   0.472  1.00 25.05           C
#ANISOU   74  CAK URG A   7     4335   4146   1035    128   -342   -570       C
#HETATM   75  CAA URG A   7      10.435  -7.496  -0.252  1.00 23.59           C
#ANISOU   75  CAA URG A   7     4532   3940    491     90   -392   -505       C
#HETATM   76  NAH URG A   7       8.014  -7.159  -0.352  1.00 24.30           N
#ANISOU   76  NAH URG A   7     4347   3951    933   -385   -279    350       N
#HETATM   77  CAI URG A   7       7.508  -5.928  -0.185  1.00 26.25           C
#ANISOU   77  CAI URG A   7     4216   4076   1681   -472   -259   -266       C
#HETATM   78  OAC URG A   7       7.875  -5.195   0.738  1.00 26.60           O
#ANISOU   78  OAC URG A   7     4809   4398    896   -589    -48      6       O
#HETATM   79  NAB URG A   7       6.575  -5.548  -1.072  1.00 22.14           N
#ANISOU   79  NAB URG A   7     3742   3787    884   -609    214   -485       N
#HETATM   80  NAB URK A   8      16.246  -3.325  -2.132  1.00 45.37           N
#ANISOU   80  NAB URK A   8     7653   5480   4104    718    629    990       N
#HETATM   81  CAE URK A   8      16.347  -2.452  -0.949  1.00 45.80           C
#ANISOU   81  CAE URK A   8     6826   4995   5577    844    196    283       C
#HETATM   82  CAF URK A   8      15.036  -1.690  -0.701  1.00 37.13           C
#ANISOU   82  CAF URK A   8     5405   5201   3499   -120    355    789       C
#HETATM   83  CAG URK A   8      13.971  -2.657  -0.186  1.00 32.09           C
#ANISOU   83  CAG URK A   8     4603   4958   2633     -6   -125    407       C
#HETATM   84  CAH URK A   8      12.609  -1.975  -0.255  1.00 29.81           C
#ANISOU   84  CAH URK A   8     4777   4193   2355    -37   -241    456       C
#HETATM   85  CAK URK A   8      11.569  -2.796   0.508  1.00 25.16           C
#ANISOU   85  CAK URK A   8     4469   3884   1204    261   -717    533       C
#HETATM   86  CAA URK A   8      10.343  -1.907   0.874  1.00 25.42           C
#ANISOU   86  CAA URK A   8     4262   3864   1531    -41   -708    221       C
#HETATM   87  NAI URK A   8      11.074  -3.922  -0.310  1.00 23.10           N
#ANISOU   87  NAI URK A   8     4232   4187    355    158   -324    531       N
#HETATM   88  CAJ URK A   8      11.059  -5.182   0.123  1.00 24.12           C
#ANISOU   88  CAJ URK A   8     3966   3741   1456    669   -464     35       C
#HETATM   89  OAD URK A   8      11.515  -5.490   1.220  1.00 22.71           O
#ANISOU   89  OAD URK A   8     3951   4065    612    -44     -3   -255       O
#HETATM   90  NAC URK A   8      10.541  -6.099  -0.677  1.00 23.47           N
#ANISOU   90  NAC URK A   8     4310   4273    335    406   -316    221       N
#HETATM   91  CAA URL A   9       4.751  -3.729   5.914  1.00 29.50           C
#ANISOU   91  CAA URL A   9     4245   4881   2081    -26    958    571       C
#HETATM   92  CAI URL A   9       6.088  -3.380   5.275  1.00 26.37           C
#ANISOU   92  CAI URL A   9     3898   4449   1670   -127    379    352       C
#HETATM   93  CAB URL A   9       6.912  -2.544   6.252  1.00 31.37           C
#ANISOU   93  CAB URL A   9     3908   4723   3287   -417    -17   -131       C
#HETATM   94  CAF URL A   9       6.810  -4.677   4.953  1.00 23.07           C
#ANISOU   94  CAF URL A   9     4111   4024    629   -402   -245    294       C
#HETATM   95  CAJ URL A   9       8.253  -4.414   4.559  1.00 24.02           C
#ANISOU   95  CAJ URL A   9     3861   4033   1231   -257   -587    380       C
#HETATM   96  CAC URL A   9       8.999  -5.761   4.616  1.00 22.36           C
#ANISOU   96  CAC URL A   9     4136   3966    391   -426   -628    307       C
#HETATM   97  NAG URL A   9       8.363  -3.946   3.159  1.00 23.26           N
#ANISOU   97  NAG URL A   9     3911   3882   1044     72      7    -21       N
#HETATM   98  CAH URL A   9       9.288  -3.056   2.747  1.00 25.27           C
#ANISOU   98  CAH URL A   9     3829   3507   2261     10   -530    182       C
#HETATM   99  OAE URL A   9      10.067  -2.505   3.533  1.00 23.52           O
#ANISOU   99  OAE URL A   9     4094   3536   1304    145   -159    124       O
#HETATM  100  NAD URL A   9       9.317  -2.782   1.443  1.00 24.17           N
#ANISOU  100  NAD URL A   9     4057   2959   2165     12   -920     89       N
#HETATM  101  CAH UFT A  10      14.621  -6.797   6.618  1.00 33.63           C
#ANISOU  101  CAH UFT A  10     4645   4120   4010      7   -318   1161       C
#HETATM  102  CAF UFT A  10      14.229  -7.947   7.305  1.00 31.12           C
#ANISOU  102  CAF UFT A  10     4764   3758   3302    182   -560    894       C
#HETATM  103  CAE UFT A  10      13.666  -9.020   6.626  1.00 30.78           C
#ANISOU  103  CAE UFT A  10     4002   3722   3971   -628   -183   1354       C
#HETATM  104  CAG UFT A  10      13.493  -8.941   5.250  1.00 32.99           C
#ANISOU  104  CAG UFT A  10     4790   3582   4160   -172   -668    907       C
#HETATM  105  CAI UFT A  10      13.878  -7.795   4.556  1.00 30.55           C
#ANISOU  105  CAI UFT A  10     4280   3878   3447   -144   -120    655       C
#HETATM  106  CAP UFT A  10      14.442  -6.717   5.237  1.00 31.64           C
#ANISOU  106  CAP UFT A  10     3947   4008   4066   -101   -377    633       C
#HETATM  107  CAK UFT A  10      14.848  -5.486   4.495  1.00 28.80           C
#ANISOU  107  CAK UFT A  10     3823   4369   2748     50   -575    627       C
#HETATM  108  CAQ UFT A  10      13.739  -4.424   4.607  1.00 24.08           C
#ANISOU  108  CAQ UFT A  10     3943   3904   1299   -116   -313    462       C
#HETATM  109  NAM UFT A  10      12.502  -4.936   3.992  1.00 24.15           N
#ANISOU  109  NAM UFT A  10     4079   3975   1119    264   -745    317       N
#HETATM  110  CAO UFT A  10      11.363  -5.115   4.673  1.00 27.36           C
#ANISOU  110  CAO UFT A  10     4161   4307   1924   -114   -578    274       C
#HETATM  111  OAD UFT A  10      11.289  -4.856   5.879  1.00 28.99           O
#ANISOU  111  OAD UFT A  10     4252   5134   1626   -484   -834    566       O
#HETATM  112  NAB UFT A  10      10.314  -5.599   3.994  1.00 21.66           N
#ANISOU  112  NAB UFT A  10     4378   3172    679   -174    -86    309       N
#HETATM  113  CAJ UFT A  10      14.174  -3.116   3.911  1.00 24.79           C
#ANISOU  113  CAJ UFT A  10     4321   4014   1082   -327   -714    457       C
#HETATM  114  NAL UFT A  10      13.022  -2.194   3.776  1.00 23.94           N
#ANISOU  114  NAL UFT A  10     4164   4224    707   -186   -322    -44       N
#HETATM  115  CAN UFT A  10      13.146  -0.847   3.718  1.00 26.52           C
#ANISOU  115  CAN UFT A  10     4671   4388   1017   -356   -521     -6       C
#HETATM  116  OAC UFT A  10      14.242  -0.292   3.791  1.00 29.37           O
#ANISOU  116  OAC UFT A  10     4969   4152   2037   -453   -293    196       O
#HETATM  117  NAA UFT A  10      12.024  -0.128   3.585  1.00 26.32           N
#ANISOU  117  NAA UFT A  10     4768   4299    931   -298   -184    142       N
#HETATM  118  O   HOH B   1      16.541  -5.569   1.273  1.00 40.30           O
#HETATM  119  O   HOH B   2      14.040  -6.729   0.836  1.00 33.28           O
#HETATM  120  O   HOH B   3      14.497  -7.138  -1.895  1.00 38.25           O
#HETATM  121  O   HOH B   4      13.509  -5.261  -4.051  1.00 29.53           O
#HETATM  122  O   HOH B   5      14.018  -6.456  -6.656  1.00 45.37           O
#HETATM  123  O   HOH B   6      11.654  -2.945  -3.464  1.00 28.92           O
#HETATM  124  O   HOH B   7      10.779  -1.964   6.551  1.00 41.81           O
#HETATM  125  O   HOH B   8      14.462  -2.560   7.455  1.00 47.60           O
#HETATM  126  O   HOH B   9      15.023  -2.662  -4.648  1.00 51.17           O
#HETATM  127  O   HOH B  10      17.423  -2.735   5.901  1.00 56.01           O
#HETATM  128  O   HOH B  12      16.519  -0.961   2.350  1.00 47.62           O
#HETATM  129  O   HOH B  13      12.182  -2.716  -6.988  1.00 53.32           O
#HETATM  130  O   HOH B  14       9.555  -1.535  -6.963  1.00 44.34           O
#HETATM  131  O   HOH B  17       2.461 -13.564 -15.567  1.00 43.92           O
#HETATM  132  O   HOH B  19      17.656  -3.782   3.058  1.00 60.23           O
#HETATM  133  O   HOH B  20       1.893 -10.846 -15.344  1.00 61.82           O
#HETATM  134  O   HOH B  23       0.628 -10.338 -12.369  1.00 56.43           O
#HETATM  135  CAA DRG C   1       1.950  -0.497 -21.732  1.00 89.17           C
#ANISOU  135  CAA DRG C   1     9965   9644  14269   2923    500  -3597       C
#HETATM  136  CAE DRG C   1       1.483  -1.241 -20.475  1.00 95.34           C
#ANISOU  136  CAE DRG C   1    11020   9354  15850   3022    219  -1953       C
#HETATM  137  CAF DRG C   1       2.657  -1.417 -19.497  1.00 67.02           C
#ANISOU  137  CAF DRG C   1     6852   8550  10059    -80    240   -108       C
#HETATM  138  CAG DRG C   1       2.334  -2.553 -18.514  1.00 57.41           C
#ANISOU  138  CAG DRG C   1     4180   9850   7783   -744   -155   -483       C
#HETATM  139  CAH DRG C   1       3.388  -2.633 -17.403  1.00 50.28           C
#ANISOU  139  CAH DRG C   1     4182   8420   6499   -648    410   1268       C
#HETATM  140  CAI DRG C   1       2.968  -3.703 -16.389  1.00 47.74           C
#ANISOU  140  CAI DRG C   1     4706   8895   4537   -260   -835   1346       C
#HETATM  141  CAJ DRG C   1       3.908  -4.914 -16.489  1.00 41.47           C
#ANISOU  141  CAJ DRG C   1     5386   9279   1089     83   -520   1736       C
#HETATM  142  CAK DRG C   1       3.269  -5.990 -17.380  1.00 41.34           C
#ANISOU  142  CAK DRG C   1     3829   8035   3842   -281   -634   2049       C
#HETATM  143  CAL DRG C   1       3.984  -7.327 -17.160  1.00 39.82           C
#ANISOU  143  CAL DRG C   1     4141   8559   2429    104   -874   2846       C
#HETATM  144  CAM DRG C   1       3.996  -8.130 -18.466  1.00 39.66           C
#ANISOU  144  CAM DRG C   1     4247   9069   1751    -36    345   3133       C
#HETATM  145  CAN DRG C   1       2.771  -9.052 -18.517  1.00 39.54           C
#ANISOU  145  CAN DRG C   1     4335   8982   1705    345    764   1961       C
#HETATM  146  CAO DRG C   1       3.216 -10.512 -18.663  1.00 43.58           C
#ANISOU  146  CAO DRG C   1     5194   9187   2176    840    470   1854       C
#HETATM  147  CAP DRG C   1       2.563 -11.121 -19.908  1.00 47.14           C
#ANISOU  147  CAP DRG C   1     6292   8336   3282    401    -45   1513       C
#HETATM  148  CAQ DRG C   1       1.340 -11.942 -19.490  1.00 45.89           C
#ANISOU  148  CAQ DRG C   1     6951   8973   1511     92    613    868       C
#HETATM  149  CAR DRG C   1       1.467 -13.369 -20.030  1.00 59.35           C
#ANISOU  149  CAR DRG C   1     8716   9545   4289    544   -686   -507       C
#HETATM  150  CAS DRG C   1       1.684 -14.350 -18.861  1.00 68.42           C
#ANISOU  150  CAS DRG C   1    10146   8571   7279   1139  -1993    230       C
#HETATM  151  NAT DRG C   1       0.673 -15.439 -18.793  1.00 76.59           N
#ANISOU  151  NAT DRG C   1    11980   6949  10171   1138  -2399   -930       N
#HETATM  152  CAC DRG C   1      -0.698 -14.909 -18.916  1.00 73.48           C
#ANISOU  152  CAC DRG C   1    11552   7273   9091    828  -3018   -915       C
#HETATM  153  CAD DRG C   1       0.903 -16.432 -19.859  1.00 76.20           C
#ANISOU  153  CAD DRG C   1    13154   7589   8207   2386  -3764   -399       C
#HETATM  154  CAB DRG C   1       0.802 -16.109 -17.488  1.00 74.78           C
#ANISOU  154  CAB DRG C   1    11484   5844  11084   2813  -3636   -528       C
#HETATM  155 CL   CL  D   1       5.040 -15.566 -18.593  1.00 65.18          CL
#ANISOU  155 CL   CL  D   1     9433   6014   9318   -267     92   3248      CL
#HETATM  156 CL   CL  E   1       2.245 -11.996 -10.875  1.00 56.96          CL
#ANISOU  156 CL   CL  E   1     8760   7144   5738  -1894  -2344    167      CL
#HETATM  157 CL   CL  F   1       0.738  -8.051 -14.566  0.50 33.92          CL
#ANISOU  157 CL   CL  F   1     5238   6509   1141  -1234  -1752   1203      CL
_chemical_name_systematic        Oligourea-2-CTAB
