# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 19:12:21 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 O6E  O6E  '3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  79  43  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O6E
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 O6E  CAH  C  CH3    0  -0.669  -1.4259  162.9313  15.7567
 O6E  CAC  C  CH2    0  -0.422   0.0711  162.9818  15.4869
 O6E  CBJ  C  CR15   0  -0.330   0.5362  164.3706  15.0368
 O6E  CBD  C  CR15   0  -0.404   0.0177  164.7619  13.6423
 O6E  CAT  C  CH3    0  -0.654  -0.6601  166.1284  13.5948
 O6E  CAX  C  CR5    0   0.546   1.2472  164.7454  12.7611
 O6E  OBQ  O  O      0  -0.436   1.2923  164.8718  11.5578
 O6E  NBP  N  NR15   0  -0.718   2.3375  164.5818  13.5688
 O6E  CBN  C  CR5    0   0.462   2.0409  164.4429  14.9059
 O6E  CAQ  C  C1     0  -0.475   2.8980  164.3679  15.9413
 O6E  CAY  C  CR5    0   0.405   4.3277  164.5006  15.9470
 O6E  NAN  N  NR15   0  -0.760   5.0569  165.0693  14.9685
 O6E  CBE  C  CR5    0  -0.059   5.2158  164.1036  16.9679
 O6E  CAU  C  CH3    0  -0.752   4.8390  163.3962  18.2263
 O6E  CBK  C  CR5    0   0.069   6.5032  164.4608  16.5664
 O6E  CAD  C  CH2    0  -0.538   7.7738  164.1802  17.2933
 O6E  CAI  C  CH2    0  -0.576   8.2627  162.7525  17.0519
 O6E  CAM  C  C      0   0.413   9.5868  162.3759  17.7512
 O6E  OBG  O  OC    -1  -0.619   9.9443  161.1871  17.6208
 O6E  OBA  O  O      0  -0.600  10.1886  163.2740  18.3720
 O6E  CBO  C  CR5    0   0.339   6.3883  165.0784  15.3047
 O6E  CAO  C  C1     0  -0.471   7.3649  165.6596  14.4923
 O6E  CAV  C  CR5    0   0.251   7.1443  166.2585  13.2671
 O6E  NAE  N  N      0  -0.569   5.8998  166.3234  12.6883
 O6E  CBB  C  CR5    0   0.112   8.1219  166.8983  12.4267
 O6E  CAA  C  CH2    0  -0.536   9.5777  167.0640  12.7091
 O6E  CAF  C  CH2    0  -0.576  10.4431  166.0847  11.9182
 O6E  CAL  C  C      0   0.411  11.9657  166.2169  12.1327
 O6E  OBF  O  O      0  -0.621  12.6752  165.4673  11.4306
 O6E  OAZ  O  OC    -1  -0.601  12.3642  167.0434  12.9772
 O6E  CBH  C  CR5    0  -0.091   7.4382  167.3290  11.3173
 O6E  CAR  C  CH3    0  -0.779   8.0011  168.1564  10.2086
 O6E  CBL  C  CR5    0   0.303   6.0648  166.9277  11.5242
 O6E  CAP  C  C1     0  -0.427   4.9071  167.1453  10.6830
 O6E  CAW  C  CR5    0   0.399   4.8256  167.0977   9.3393
 O6E  CBC  C  CR5    0   0.018   3.6265  167.3494   8.5463
 O6E  CAS  C  CH3    0  -0.766   2.3359  167.7701   9.1515
 O6E  NAJ  N  NR15   0  -0.769   5.8204  166.7637   8.4384
 O6E  CBM  C  CR5    0   0.506   5.3541  166.7497   7.1521
 O6E  OAK  O  O      0  -0.444   6.0116  166.4521   6.1733
 O6E  CBI  C  CR5    0  -0.088   3.9279  167.1575   7.2368
 O6E  CAB  C  C1     0  -0.249   3.0336  167.3083   6.1072
 O6E  CAG  C  C2     0  -0.534   3.3218  167.1194   4.8165
 O6E  H1   H  HCH3   0   0.237  -1.7257  161.9394  16.0943
 O6E  H2   H  HCH3   0   0.224  -1.7057  163.6461  16.5322
 O6E  H3   H  HCH3   0   0.227  -2.0121  163.1641  14.8665
 O6E  H4   H  HCH2   0   0.232   0.3459  162.2450  14.7262
 O6E  H5   H  HCH2   0   0.242   0.6091  162.7045  16.3962
 O6E  H6   H  HCR5   0   0.278   0.2093  165.0986  15.7849
 O6E  H7   H  HCR5   0   0.290  -0.6782  164.0137  13.2529
 O6E  H8   H  HCH3   0   0.247  -1.5525  166.1215  14.2201
 O6E  H9   H  HCH3   0   0.235   0.0018  166.9131  13.9641
 O6E  H10  H  HCH3   0   0.243  -0.9624  166.3846  12.5800
 O6E  H11  H  H      0   0.261   2.4468  164.1865  16.9090
 O6E  H13  H  HNR5   0   0.413   4.7556  165.5642  14.1325
 O6E  H14  H  HCH3   0   0.242   4.7586  162.3167  18.0803
 O6E  H15  H  HCH3   0   0.246   5.5839  163.5594  19.0050
 O6E  H16  H  HCH3   0   0.244   3.8811  163.7380  18.6204
 O6E  H17  H  HCH2   0   0.234   8.5472  164.8881  16.9898
 O6E  H18  H  HCH2   0   0.234   7.6238  164.3400  18.3639
 O6E  H19  H  HCH2   0   0.226   7.4895  162.0415  17.3610
 O6E  H20  H  HCH2   0   0.226   8.3838  162.5906  15.9751
 O6E  H22  H  H      0   0.270   8.3803  165.6405  14.8711
 O6E  H25  H  HCH2   0   0.229   9.8802  168.0870  12.4665
 O6E  H26  H  HCH2   0   0.228   9.7709  166.9455  13.7769
 O6E  H27  H  HCH2   0   0.225  10.2340  166.1928  10.8486
 O6E  H28  H  HCH2   0   0.224  10.1460  165.0589  12.1628
 O6E  H30  H  HCH3   0   0.250   8.7815  168.8176  10.5886
 O6E  H31  H  HCH3   0   0.236   8.4652  167.5598   9.4187
 O6E  H32  H  HCH3   0   0.245   7.2427  168.7846   9.7413
 O6E  H33  H  H      0   0.266   3.9749  167.3045  11.2133
 O6E  H35  H  HCH3   0   0.261   2.4376  168.7327   9.6551
 O6E  H36  H  HCH3   0   0.264   1.5487  167.8662   8.4077
 O6E  H37  H  HCH3   0   0.259   1.9996  167.0505   9.8998
 O6E  H38  H  H      0   0.249   2.0213  167.6068   6.3572
 O6E  H40  H  H      0   0.243   2.5564  167.2650   4.0665
 O6E  H41  H  H      0   0.250   4.2989  166.8219   4.4675
 O6E  H43  H  HNR5   0   0.407   3.2629  164.5039  13.1714
 O6E  H12  H  HNR5   0   0.412   6.7330  166.4196   8.6903

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 O6E  CAG  CAB  double    1.336  0.020  1.336
 O6E  CAB  CBI  single    1.449  0.020  1.449
 O6E  OAK  CBM  double    1.216  0.020  1.216
 O6E  CBI  CBM  single    1.486  0.020  1.486
 O6E  CBI  CBC  double    1.357  0.020  1.357
 O6E  CBM  NAJ  single    1.368  0.020  1.368
 O6E  CBC  CAS  single    1.486  0.020  1.486
 O6E  CBC  CAW  single    1.460  0.020  1.460
 O6E  NAJ  CAW  single    1.383  0.020  1.383
 O6E  CAW  CAP  double    1.347  0.020  1.347
 O6E  CAP  CBL  single    1.448  0.020  1.448
 O6E  CAR  CBH  single    1.494  0.020  1.494
 O6E  CBL  CBH  single    1.446  0.020  1.446
 O6E  CBL  NAE  double    1.322  0.020  1.322
 O6E  CBH  CBB  double    1.373  0.020  1.373
 O6E  OBF  CAL  deloc     1.248  0.020  1.248
 O6E  NAE  CAV  single    1.374  0.020  1.374
 O6E  CBB  CAA  single    1.492  0.020  1.492
 O6E  CBB  CAV  single    1.439  0.020  1.439
 O6E  OBQ  CAX  double    1.211  0.020  1.211
 O6E  CAL  CAF  single    1.543  0.020  1.543
 O6E  CAL  OAZ  deloc     1.247  0.020  1.247
 O6E  CAF  CAA  single    1.528  0.020  1.528
 O6E  CAV  CAO  double    1.382  0.020  1.382
 O6E  CAX  NBP  single    1.367  0.020  1.367
 O6E  CAX  CBD  single    1.513  0.020  1.513
 O6E  NBP  CBN  single    1.377  0.020  1.377
 O6E  CAO  CBO  single    1.397  0.020  1.397
 O6E  CBD  CAT  single    1.526  0.020  1.526
 O6E  CBD  CBJ  single    1.538  0.020  1.538
 O6E  NAN  CBO  aromatic  1.373  0.020  1.373
 O6E  NAN  CAY  aromatic  1.346  0.020  1.346
 O6E  CBO  CBK  aromatic  1.409  0.020  1.409
 O6E  CBN  CBJ  single    1.512  0.020  1.512
 O6E  CBN  CAQ  double    1.346  0.020  1.346
 O6E  CAY  CAQ  single    1.436  0.020  1.436
 O6E  CAY  CBE  aromatic  1.410  0.020  1.410
 O6E  CBJ  CAC  single    1.532  0.020  1.532
 O6E  CBK  CBE  aromatic  1.395  0.020  1.395
 O6E  CBK  CAD  single    1.490  0.020  1.490
 O6E  CAC  CAH  single    1.522  0.020  1.522
 O6E  CAI  CAD  single    1.528  0.020  1.528
 O6E  CAI  CAM  single    1.544  0.020  1.544
 O6E  CBE  CAU  single    1.492  0.020  1.492
 O6E  CAM  OBA  deloc     1.247  0.020  1.247
 O6E  CAM  OBG  deloc     1.248  0.020  1.248
 O6E  CAH  H1   single    0.970  0.020  1.090
 O6E  CAH  H2   single    0.970  0.020  1.090
 O6E  CAH  H3   single    0.970  0.020  1.090
 O6E  CAC  H4   single    0.970  0.020  1.090
 O6E  CAC  H5   single    0.970  0.020  1.090
 O6E  CBJ  H6   single    0.970  0.020  1.090
 O6E  CBD  H7   single    0.970  0.020  1.090
 O6E  CAT  H8   single    0.970  0.020  1.090
 O6E  CAT  H9   single    0.970  0.020  1.090
 O6E  CAT  H10  single    0.970  0.020  1.090
 O6E  CAQ  H11  single    0.930  0.020  1.080
 O6E  NAN  H13  single    0.860  0.020  1.020
 O6E  CAU  H14  single    0.970  0.020  1.090
 O6E  CAU  H15  single    0.970  0.020  1.090
 O6E  CAU  H16  single    0.970  0.020  1.090
 O6E  CAD  H17  single    0.970  0.020  1.090
 O6E  CAD  H18  single    0.970  0.020  1.090
 O6E  CAI  H19  single    0.970  0.020  1.090
 O6E  CAI  H20  single    0.970  0.020  1.090
 O6E  CAO  H22  single    0.930  0.020  1.080
 O6E  CAA  H25  single    0.970  0.020  1.090
 O6E  CAA  H26  single    0.970  0.020  1.090
 O6E  CAF  H27  single    0.970  0.020  1.090
 O6E  CAF  H28  single    0.970  0.020  1.090
 O6E  CAR  H30  single    0.970  0.020  1.090
 O6E  CAR  H31  single    0.970  0.020  1.090
 O6E  CAR  H32  single    0.970  0.020  1.090
 O6E  CAP  H33  single    0.930  0.020  1.080
 O6E  CAS  H35  single    0.970  0.020  1.090
 O6E  CAS  H36  single    0.970  0.020  1.090
 O6E  CAS  H37  single    0.970  0.020  1.090
 O6E  CAB  H38  single    0.930  0.020  1.080
 O6E  CAG  H40  single    0.930  0.020  1.080
 O6E  CAG  H41  single    0.930  0.020  1.080
 O6E  NBP  H43  single    0.860  0.020  1.020
 O6E  NAJ  H12  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 O6E  H3   CAH  H2   107.60  3.000
 O6E  H3   CAH  H1   107.40  3.000
 O6E  H2   CAH  H1   107.79  3.000
 O6E  H3   CAH  CAC  112.13  3.000
 O6E  H2   CAH  CAC  110.89  3.000
 O6E  H1   CAH  CAC  110.84  3.000
 O6E  H5   CAC  H4   106.51  3.000
 O6E  H5   CAC  CBJ  108.97  3.000
 O6E  H4   CAC  CBJ  109.27  3.000
 O6E  H5   CAC  CAH  109.17  3.000
 O6E  H4   CAC  CAH  110.36  3.000
 O6E  CBJ  CAC  CAH  112.38  3.000
 O6E  H6   CBJ  CBN  108.95  3.000
 O6E  H6   CBJ  CBD  110.49  3.000
 O6E  CBN  CBJ  CBD  104.17  3.000
 O6E  H6   CBJ  CAC  108.16  3.000
 O6E  CBN  CBJ  CAC  111.76  3.000
 O6E  CBD  CBJ  CAC  113.23  3.000
 O6E  H7   CBD  CAX  107.60  3.000
 O6E  H7   CBD  CAT  108.60  3.000
 O6E  CAX  CBD  CAT  110.65  3.000
 O6E  H7   CBD  CBJ  111.30  3.000
 O6E  CAT  CBD  CBJ  113.93  3.000
 O6E  CAX  CBD  CBJ  104.56  3.000
 O6E  H10  CAT  H9   108.33  3.000
 O6E  H10  CAT  H8   107.98  3.000
 O6E  H9   CAT  H8   107.89  3.000
 O6E  H10  CAT  CBD  111.28  3.000
 O6E  H9   CAT  CBD  111.35  3.000
 O6E  H8   CAT  CBD  109.89  3.000
 O6E  NBP  CAX  OBQ  124.76  3.000
 O6E  NBP  CAX  CBD  107.78  3.000
 O6E  OBQ  CAX  CBD  127.45  3.000
 O6E  H43  NBP  CBN  124.88  3.000
 O6E  H43  NBP  CAX  120.49  3.000
 O6E  CBN  NBP  CAX  114.47  3.000
 O6E  CAQ  CBN  NBP  127.99  3.000
 O6E  CAQ  CBN  CBJ  124.36  3.000
 O6E  NBP  CBN  CBJ  107.66  3.000
 O6E  H11  CAQ  CAY  115.26  3.000
 O6E  H11  CAQ  CBN  115.55  3.000
 O6E  CAY  CAQ  CBN  129.19  3.000
 O6E  CBE  CAY  NAN  107.70  3.000
 O6E  CBE  CAY  CAQ  127.16  3.000
 O6E  NAN  CAY  CAQ  125.13  3.000
 O6E  H13  NAN  CBO  119.03  3.000
 O6E  H13  NAN  CAY  129.97  3.000
 O6E  CBO  NAN  CAY  110.48  3.000
 O6E  CBK  CBE  CAU  126.67  3.000
 O6E  CAU  CBE  CAY  125.81  3.000
 O6E  CBK  CBE  CAY  107.51  3.000
 O6E  H16  CAU  H15  107.16  3.000
 O6E  H16  CAU  H14  107.06  3.000
 O6E  H15  CAU  H14  107.09  3.000
 O6E  H16  CAU  CBE  112.21  3.000
 O6E  H15  CAU  CBE  111.04  3.000
 O6E  H14  CAU  CBE  111.99  3.000
 O6E  CBO  CBK  CAD  126.05  3.000
 O6E  CAD  CBK  CBE  126.74  3.000
 O6E  CBO  CBK  CBE  107.13  3.000
 O6E  H18  CAD  H17  105.95  3.000
 O6E  H18  CAD  CAI  109.59  3.000
 O6E  H17  CAD  CAI  109.59  3.000
 O6E  H18  CAD  CBK  109.46  3.000
 O6E  H17  CAD  CBK  110.27  3.000
 O6E  CAI  CAD  CBK  111.81  3.000
 O6E  H20  CAI  H19  105.04  3.000
 O6E  H20  CAI  CAM  108.32  3.000
 O6E  H19  CAI  CAM  108.62  3.000
 O6E  H20  CAI  CAD  109.18  3.000
 O6E  H19  CAI  CAD  109.64  3.000
 O6E  CAM  CAI  CAD  115.51  3.000
 O6E  OBA  CAM  OBG  126.86  3.000
 O6E  OBG  CAM  CAI  115.51  3.000
 O6E  OBA  CAM  CAI  117.63  3.000
 O6E  CAO  CBO  CBK  130.24  3.000
 O6E  CBK  CBO  NAN  107.18  3.000
 O6E  CAO  CBO  NAN  122.56  3.000
 O6E  H22  CAO  CAV  117.85  3.000
 O6E  H22  CAO  CBO  116.38  3.000
 O6E  CAV  CAO  CBO  125.76  3.000
 O6E  CBB  CAV  NAE  110.38  3.000
 O6E  CBB  CAV  CAO  127.02  3.000
 O6E  NAE  CAV  CAO  122.60  3.000
 O6E  CBL  NAE  CAV  106.23  3.000
 O6E  CBH  CBB  CAA  127.17  3.000
 O6E  CAA  CBB  CAV  126.98  3.000
 O6E  CBH  CBB  CAV  105.85  3.000
 O6E  H26  CAA  H25  105.64  3.000
 O6E  H26  CAA  CAF  109.67  3.000
 O6E  H25  CAA  CAF  109.14  3.000
 O6E  H26  CAA  CBB  110.23  3.000
 O6E  H25  CAA  CBB  109.37  3.000
 O6E  CAF  CAA  CBB  112.55  3.000
 O6E  H28  CAF  H27  104.99  3.000
 O6E  H28  CAF  CAL  108.46  3.000
 O6E  H27  CAF  CAL  108.40  3.000
 O6E  H28  CAF  CAA  109.33  3.000
 O6E  H27  CAF  CAA  109.53  3.000
 O6E  CAL  CAF  CAA  115.59  3.000
 O6E  OAZ  CAL  OBF  126.68  3.000
 O6E  OAZ  CAL  CAF  117.79  3.000
 O6E  OBF  CAL  CAF  115.53  3.000
 O6E  CBL  CBH  CAR  128.18  3.000
 O6E  CBL  CBH  CBB  105.69  3.000
 O6E  CAR  CBH  CBB  125.88  3.000
 O6E  H32  CAR  H31  107.47  3.000
 O6E  H32  CAR  H30  107.32  3.000
 O6E  H31  CAR  H30  106.18  3.000
 O6E  H32  CAR  CBH  112.04  3.000
 O6E  H31  CAR  CBH  113.20  3.000
 O6E  H30  CAR  CBH  110.29  3.000
 O6E  CAP  CBL  CBH  129.41  3.000
 O6E  CBH  CBL  NAE  111.81  3.000
 O6E  CAP  CBL  NAE  118.73  3.000
 O6E  H33  CAP  CAW  116.17  3.000
 O6E  H33  CAP  CBL  115.18  3.000
 O6E  CAW  CAP  CBL  128.52  3.000
 O6E  NAJ  CAW  CBC  106.18  3.000
 O6E  NAJ  CAW  CAP  127.94  3.000
 O6E  CBC  CAW  CAP  125.85  3.000
 O6E  CBI  CBC  CAS  128.73  3.000
 O6E  CAS  CBC  CAW  122.75  3.000
 O6E  CBI  CBC  CAW  108.51  3.000
 O6E  H37  CAS  H36  107.72  3.000
 O6E  H37  CAS  H35  107.10  3.000
 O6E  H36  CAS  H35  107.77  3.000
 O6E  H37  CAS  CBC  111.11  3.000
 O6E  H36  CAS  CBC  112.03  3.000
 O6E  H35  CAS  CBC  110.90  3.000
 O6E  H12  NAJ  CBM  122.71  3.000
 O6E  H12  NAJ  CAW  124.83  3.000
 O6E  CBM  NAJ  CAW  111.70  3.000
 O6E  CBI  CBM  OAK  129.20  3.000
 O6E  CBI  CBM  NAJ  105.71  3.000
 O6E  OAK  CBM  NAJ  125.09  3.000
 O6E  CAB  CBI  CBM  125.22  3.000
 O6E  CBM  CBI  CBC  107.88  3.000
 O6E  CAB  CBI  CBC  126.91  3.000
 O6E  H38  CAB  CAG  117.58  3.000
 O6E  H38  CAB  CBI  115.15  3.000
 O6E  CAG  CAB  CBI  127.27  3.000
 O6E  H41  CAG  H40  116.97  3.000
 O6E  H41  CAG  CAB  123.14  3.000
 O6E  H40  CAG  CAB  119.89  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 O6E  CONST_01  CBK  CBO  NAN  CAY     0.00   0.0  0
 O6E  CONST_02  CBO  CBK  CBE  CAY     0.00   0.0  0
 O6E  CONST_03  CBE  CBK  CBO  NAN     0.00   0.0  0
 O6E  CONST_04  CBK  CBE  CAY  NAN     0.00   0.0  0
 O6E  CONST_05  CBO  NAN  CAY  CBE     0.00   0.0  0
 O6E  CONST_06  CBN  NBP  CAX  CBD     0.00   0.0  0
 O6E  CONST_07  CBI  CBM  NAJ  CAW     0.00   0.0  0
 O6E  CONST_08  CBO  NAN  CAY  CAQ   180.00   0.0  0
 O6E  CONST_09  CBK  CBE  CAY  CAQ   180.00   0.0  0
 O6E  CONST_10  CAO  CBO  NAN  CAY   180.00   0.0  0
 O6E  CONST_11  CAD  CBK  CBE  CAY   180.00   0.0  0
 O6E  CONST_12  CAD  CBK  CBO  NAN   180.00   0.0  0
 O6E  CONST_13  CAU  CBE  CAY  NAN   180.00   0.0  0
 O6E  CONST_14  CAO  CBO  CBK  CBE   180.00   0.0  0
 O6E  CONST_15  CBO  CBK  CBE  CAU   180.00   0.0  0
 O6E  CONST_16  CBN  NBP  CAX  OBQ   180.00   0.0  0
 O6E  CONST_17  OAK  CBM  NAJ  CAW   180.00   0.0  0
 O6E  CONST_18  H13  NAN  CAY  CBE   180.00   0.0  0
 O6E  CONST_19  H43  NBP  CAX  CBD   180.00   0.0  0
 O6E  CONST_20  H12  NAJ  CBM  CBI   180.00   0.0  0
 O6E  CONST_21  H40  CAG  CAB  CBI   180.00   0.0  0
 O6E  CONST_22  H41  CAG  CAB  CBI     0.00   0.0  0
 O6E  Var_01    CAX  NBP  CBN  CBJ     5.98  30.0  1
 O6E  Var_02    CAY  CAQ  CBN  CBJ  -176.03   0.0  2
 O6E  Var_03    NAE  CAV  CAO  CBO    -1.35   0.0  2
 O6E  Var_04    CBC  CAW  CAP  CBL  -178.94   0.0  2
 O6E  Var_05    NAN  CAY  CAQ  CBN    18.46  30.0  2
 O6E  Var_06    CAV  CAO  CBO  NAN    -1.52  30.0  3
 O6E  Var_07    CAW  CAP  CBL  NAE  -144.05  30.0  3
 O6E  Var_08    CAI  CAD  CBK  CBE    80.65  30.0  2
 O6E  Var_09    CAF  CAA  CBB  CAV   103.44  30.0  3
 O6E  Var_10    CAG  CAB  CBI  CBC  -179.89  30.0  1
 O6E  Var_11    H14  CAU  CBE  CAY    83.59  30.0  2
 O6E  Var_12    H30  CAR  CBH  CBB   -31.08  30.0  3
 O6E  Var_13    H35  CAS  CBC  CAW    62.06  30.0  3
 O6E  Var_14    CAM  CAI  CAD  CBK   179.19  30.0  2
 O6E  Var_15    CAL  CAF  CAA  CBB   178.64  30.0  2
 O6E  Var_16    H1   CAH  CAC  CBJ  -178.84  30.0  3
 O6E  Var_17    OBA  CAM  CAI  CAD    -4.64  30.0  3
 O6E  Var_18    OBF  CAL  CAF  CAA  -176.16  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 O6E  chir_01  CBJ  CBD  CBN  CAC  positiv
 O6E  chir_02  CBD  CBJ  CAT  CAX  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 O6E  plan-1  CBI  0.020
 O6E  plan-1  CAB  0.020
 O6E  plan-1  CAG  0.020
 O6E  plan-1  H38  0.020
 O6E  plan-1  H40  0.020
 O6E  plan-1  H41  0.020
 O6E  plan-2  CBJ  0.020
 O6E  plan-2  NBP  0.020
 O6E  plan-2  CBN  0.020
 O6E  plan-2  CAQ  0.020
 O6E  plan-2  CAY  0.020
 O6E  plan-2  H11  0.020
 O6E  plan-3  CAQ  0.020
 O6E  plan-3  CAY  0.020
 O6E  plan-3  NAN  0.020
 O6E  plan-3  CBE  0.020
 O6E  plan-3  CAU  0.020
 O6E  plan-3  CBK  0.020
 O6E  plan-3  CAD  0.020
 O6E  plan-3  CBO  0.020
 O6E  plan-3  CAO  0.020
 O6E  plan-3  H13  0.020
 O6E  plan-4  CBO  0.020
 O6E  plan-4  CAO  0.020
 O6E  plan-4  CAV  0.020
 O6E  plan-4  NAE  0.020
 O6E  plan-4  CBB  0.020
 O6E  plan-4  CAA  0.020
 O6E  plan-4  CBH  0.020
 O6E  plan-4  CAR  0.020
 O6E  plan-4  CBL  0.020
 O6E  plan-4  CAP  0.020
 O6E  plan-4  H22  0.020
 O6E  plan-5  CBL  0.020
 O6E  plan-5  CAP  0.020
 O6E  plan-5  CAW  0.020
 O6E  plan-5  CBC  0.020
 O6E  plan-5  CAS  0.020
 O6E  plan-5  NAJ  0.020
 O6E  plan-5  CBM  0.020
 O6E  plan-5  OAK  0.020
 O6E  plan-5  CBI  0.020
 O6E  plan-5  CAB  0.020
 O6E  plan-5  H33  0.020
 O6E  plan-5  H12  0.020
 O6E  plan-6  CAI  0.020
 O6E  plan-6  CAM  0.020
 O6E  plan-6  OBG  0.020
 O6E  plan-6  OBA  0.020
 O6E  plan-7  CAF  0.020
 O6E  plan-7  CAL  0.020
 O6E  plan-7  OBF  0.020
 O6E  plan-7  OAZ  0.020
 O6E  plan-8  CBD  0.020
 O6E  plan-8  CAX  0.020
 O6E  plan-8  OBQ  0.020
 O6E  plan-8  NBP  0.020
 O6E  plan-8  CBN  0.020
 O6E  plan-8  H43  0.020

