# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 19:40:06 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
#
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
 QV6  QV6  '3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid'  ligand  71  43  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QV6
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
 QV6  CAA   C  CH3   0  -0.737  25.5645  -46.9327  -56.4130
 QV6  CAC   C  CH3   0  -0.740  21.6190  -49.9116  -57.0608
 QV6  CAD   C  CH3   0  -0.740  29.8084  -50.5800  -48.5028
 QV6  CAE   C  CH3   0  -0.722  30.4234  -46.8754  -52.0549
 QV6  OAF   O  O     0  -0.448  24.2460  -42.7734  -54.4576
 QV6  OAG   O  O     0  -0.450  28.3669  -43.0665  -51.0337
 QV6  OAH   O  OS    0  -0.713  19.9692  -49.5586  -54.2611
 QV6  OAI   O  OS    0  -0.633  19.3415  -47.1603  -54.1725
 QV6  OAJ   O  OS    0  -0.705  32.4726  -49.7618  -49.4219
 QV6  OAK   O  OS    0  -0.641  31.3331  -50.8529  -51.2412
 QV6  OAL   O  OS    0  -0.639  19.0374  -48.4422  -56.2799
 QV6  OAM   O  OS    0  -0.624  32.4817  -48.6779  -51.6317
 QV6  CAN   C  CR16  0  -0.236  26.3152  -39.3099  -53.5388
 QV6  CAO   C  CR16  0  -0.236  27.3793  -39.3850  -52.6449
 QV6  CAP   C  CR16  0  -0.315  25.4760  -46.5973  -53.1223
 QV6  CAQ   C  CR16  0  -0.302  26.5004  -46.6696  -52.2357
 QV6  CAR   C  CR16  0  -0.277  25.6159  -40.4530  -53.8809
 QV6  CAS   C  CR16  0  -0.278  27.7396  -40.6025  -52.0964
 QV6  CAT   C  CR16  0  -0.362  23.5246  -48.3695  -56.6142
 QV6  CAU   C  CR16  0  -0.402  28.3291  -48.6262  -48.7404
 QV6  CAV   C  CR16  0  -0.252  22.1094  -46.8160  -54.8486
 QV6  NAW   N  NH1   0  -0.793  23.9877  -45.3538  -54.5255
 QV6  NAX   N  NH1   0  -0.782  28.1835  -45.6461  -50.8794
 QV6  CAY   C  CR6   0   0.142  24.1550  -47.2699  -56.0395
 QV6  CAZ   C  CR6   0   0.166  27.9005  -47.4216  -49.2726
 QV6  CBA   C  CR6   0   0.194  22.2042  -48.7213  -56.3601
 QV6  CBB   C  CR6   0   0.211  29.4616  -49.2883  -49.1930
 QV6  CBC   C  CR6   0   0.172  29.7602  -47.5007  -50.8580
 QV6  CBD   C  CR6   0   0.227  23.4295  -46.4941  -55.1286
 QV6  CBE   C  CR6   0   0.373  25.0235  -45.3600  -53.6460
 QV6  CBF   C  CR6   0   0.372  27.1704  -45.5095  -51.7700
 QV6  CBG   C  CR6   0   0.128  28.6177  -46.8759  -50.3376
 QV6  CBH   C  CR6   0  -0.332  21.5071  -47.9035  -55.4631
 QV6  CBI   C  CR6   0  -0.419  30.1888  -48.6880  -50.2361
 QV6  CBJ   C  CR6   0   0.356  25.2229  -42.8960  -53.7187
 QV6  CBK   C  CR6   0   0.354  27.4461  -43.0536  -51.8516
 QV6  CBL   C  CR66  0  -0.015  25.9783  -41.6847  -53.3377
 QV6  CBM   C  CR66  0  -0.012  27.0434  -41.7600  -52.4419
 QV6  CBN   C  CR66  0  -0.163  25.6672  -44.1883  -53.2105
 QV6  CBO   C  CR66  0  -0.154  26.7520  -44.2632  -52.2728
 QV6  SBP   S  S     0   1.470  19.8088  -48.1903  -55.0784
 QV6  SBQ   S  S     0   1.450  31.6690  -49.5221  -50.7832
 QV6  HAA   H  HCH3  0   0.257  25.7032  -45.8572  -56.5201
 QV6  HAAA  H  HCH3  0   0.261  26.2718  -47.2738  -55.6540
 QV6  HAAB  H  HCH3  0   0.264  25.8403  -47.4109  -57.3509
 QV6  HAB   H  HCH3  0   0.256  26.9047  -45.6951  -48.4709
 QV6  HABA  H  HCH3  0   0.255  25.8694  -46.7263  -49.4398
 QV6  HABB  H  HCH3  0   0.258  26.3374  -47.2361  -47.8216
 QV6  HAC   H  HCH3  0   0.254  21.1197  -50.5940  -56.3753
 QV6  HACA  H  HCH3  0   0.266  20.8903  -49.6126  -57.8134
 QV6  HACB  H  HCH3  0   0.258  22.4057  -50.4678  -57.5656
 QV6  HAD   H  HCH3  0   0.258  30.0842  -51.3725  -49.1936
 QV6  HADA  H  HCH3  0   0.266  30.6304  -50.4491  -47.8003
 QV6  HADB  H  HCH3  0   0.258  28.9472  -50.9243  -47.9343
 QV6  HAE   H  HCH3  0   0.264  31.3695  -46.4038  -51.7946
 QV6  HAEA  H  HCH3  0   0.255  30.6189  -47.6029  -52.8379
 QV6  HAEB  H  HCH3  0   0.256  29.7807  -46.1075  -52.4725
 QV6  HOAH  H  H     0   0.505  19.1399  -50.0683  -54.2521
 QV6  HOAJ  H  H     0   0.504  32.8724  -48.9412  -49.0882
 QV6  HAN   H  HCR6  0   0.272  26.0348  -38.3574  -53.9682
 QV6  HAO   H  HCR6  0   0.272  27.9271  -38.4908  -52.3786
 QV6  HAP   H  HCR6  0   0.299  24.9854  -47.5145  -53.4213
 QV6  HAQ   H  HCR6  0   0.294  26.8052  -47.6433  -51.8756
 QV6  HAR   H  HCR6  0   0.269  24.7890  -40.3932  -54.5745
 QV6  HAS   H  HCR6  0   0.269  28.5651  -40.6575  -51.4008
 QV6  HAT   H  HCR6  0   0.263  24.0870  -48.9753  -57.3149
 QV6  HAU   H  HCR6  0   0.262  27.7624  -49.0706  -47.9314
 QV6  HAV   H  HCR6  0   0.291  21.5629  -46.2038  -54.1443
 QV6  HNAW  H  HNH1  0   0.423  23.6139  -44.4416  -54.7576
 QV6  HNAX  H  HNH1  0   0.422  28.6461  -44.7865  -50.6054
 QV6  CAB   C  CH3   0  -0.728  26.6904  -46.7343  -48.7200

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
 QV6  CAA  CAY   single    1.497  0.020  1.497
 QV6  CAA  HAA   single    0.970  0.020  1.090
 QV6  CAA  HAAA  single    0.970  0.020  1.090
 QV6  CAA  HAAB  single    0.970  0.020  1.090
 QV6  CAZ  CAB   single    1.497  0.020  1.497
 QV6  CAB  HAB   single    0.970  0.020  1.090
 QV6  CAB  HABA  single    0.970  0.020  1.090
 QV6  CAB  HABB  single    0.970  0.020  1.090
 QV6  CAC  CBA   single    1.500  0.020  1.500
 QV6  CAC  HAC   single    0.970  0.020  1.090
 QV6  CAC  HACA  single    0.970  0.020  1.090
 QV6  CAC  HACB  single    0.970  0.020  1.090
 QV6  CBB  CAD   single    1.505  0.020  1.505
 QV6  CAD  HAD   single    0.970  0.020  1.090
 QV6  CAD  HADA  single    0.970  0.020  1.090
 QV6  CAD  HADB  single    0.970  0.020  1.090
 QV6  CAE  CBC   single    1.504  0.020  1.504
 QV6  CAE  HAE   single    0.970  0.020  1.090
 QV6  CAE  HAEA  single    0.970  0.020  1.090
 QV6  CAE  HAEB  single    0.970  0.020  1.090
 QV6  OAF  CBJ   double    1.231  0.020  1.231
 QV6  CBK  OAG   double    1.232  0.020  1.232
 QV6  SBP  OAH   single    1.602  0.020  1.602
 QV6  OAH  HOAH  single    0.850  0.020  0.980
 QV6  SBP  OAI   double    1.449  0.020  1.449
 QV6  SBQ  OAJ   single    1.599  0.020  1.599
 QV6  OAJ  HOAJ  single    0.850  0.020  0.980
 QV6  OAK  SBQ   double    1.447  0.020  1.447
 QV6  OAL  SBP   double    1.450  0.020  1.450
 QV6  SBQ  OAM   double    1.447  0.020  1.447
 QV6  CAR  CAN   aromatic  1.383  0.020  1.383
 QV6  CAN  CAO   aromatic  1.392  0.020  1.392
 QV6  CAN  HAN   single    0.930  0.020  1.080
 QV6  CAO  CAS   aromatic  1.383  0.020  1.383
 QV6  CAO  HAO   single    0.930  0.020  1.080
 QV6  CBE  CAP   aromatic  1.418  0.020  1.418
 QV6  CAP  CAQ   aromatic  1.357  0.020  1.357
 QV6  CAP  HAP   single    0.930  0.020  1.080
 QV6  CAQ  CBF   aromatic  1.418  0.020  1.418
 QV6  CAQ  HAQ   single    0.930  0.020  1.080
 QV6  CAR  CBL   aromatic  1.394  0.020  1.394
 QV6  CAR  HAR   single    0.930  0.020  1.080
 QV6  CBM  CAS   aromatic  1.394  0.020  1.394
 QV6  CAS  HAS   single    0.930  0.020  1.080
 QV6  CAT  CBA   aromatic  1.390  0.020  1.390
 QV6  CAT  CAY   aromatic  1.392  0.020  1.392
 QV6  CAT  HAT   single    0.930  0.020  1.080
 QV6  CAZ  CAU   aromatic  1.385  0.020  1.385
 QV6  CBB  CAU   aromatic  1.388  0.020  1.388
 QV6  CAU  HAU   single    0.930  0.020  1.080
 QV6  CBH  CAV   aromatic  1.387  0.020  1.387
 QV6  CBD  CAV   aromatic  1.387  0.020  1.387
 QV6  CAV  HAV   single    0.930  0.020  1.080
 QV6  CBD  NAW   single    1.406  0.020  1.406
 QV6  NAW  CBE   single    1.359  0.020  1.359
 QV6  NAW  HNAW  single    0.860  0.020  1.020
 QV6  CBF  NAX   single    1.356  0.020  1.356
 QV6  NAX  CBG   single    1.412  0.020  1.412
 QV6  NAX  HNAX  single    0.860  0.020  1.020
 QV6  CAY  CBD   aromatic  1.399  0.020  1.399
 QV6  CBG  CAZ   aromatic  1.395  0.020  1.395
 QV6  CBA  CBH   aromatic  1.400  0.020  1.400
 QV6  CBI  CBB   aromatic  1.406  0.020  1.406
 QV6  CBC  CBG   aromatic  1.402  0.020  1.402
 QV6  CBC  CBI   aromatic  1.407  0.020  1.407
 QV6  CBE  CBN   aromatic  1.406  0.020  1.406
 QV6  CBO  CBF   aromatic  1.408  0.020  1.408
 QV6  CBH  SBP   single    1.765  0.020  1.765
 QV6  SBQ  CBI   single    1.785  0.020  1.785
 QV6  CBJ  CBN   single    1.458  0.020  1.458
 QV6  CBJ  CBL   single    1.477  0.020  1.477
 QV6  CBO  CBK   single    1.457  0.020  1.457
 QV6  CBM  CBK   single    1.478  0.020  1.478
 QV6  CBL  CBM   aromatic  1.394  0.020  1.394
 QV6  CBN  CBO   aromatic  1.436  0.020  1.436

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
 QV6  HAAB  CAA  HAAA  107.31  3.000
 QV6  HAAB  CAA  HAA   108.47  3.000
 QV6  HAAA  CAA  HAA   107.10  3.000
 QV6  HAAB  CAA  CAY   110.78  3.000
 QV6  HAAA  CAA  CAY   111.47  3.000
 QV6  HAA   CAA  CAY   111.52  3.000
 QV6  HACB  CAC  HACA  107.67  3.000
 QV6  HACB  CAC  HAC   107.67  3.000
 QV6  HACA  CAC  HAC   107.48  3.000
 QV6  HACB  CAC  CBA   109.90  3.000
 QV6  HACA  CAC  CBA   111.46  3.000
 QV6  HAC   CAC  CBA   112.47  3.000
 QV6  HADB  CAD  HADA  107.36  3.000
 QV6  HADB  CAD  HAD   107.60  3.000
 QV6  HADA  CAD  HAD   107.82  3.000
 QV6  HADB  CAD  CBB   109.20  3.000
 QV6  HADA  CAD  CBB   111.50  3.000
 QV6  HAD   CAD  CBB   113.13  3.000
 QV6  HAEB  CAE  HAEA  107.64  3.000
 QV6  HAEB  CAE  HAE   107.48  3.000
 QV6  HAEA  CAE  HAE   107.81  3.000
 QV6  HAEB  CAE  CBC   109.84  3.000
 QV6  HAEA  CAE  CBC   111.98  3.000
 QV6  HAE   CAE  CBC   111.90  3.000
 QV6  HOAH  OAH  SBP   111.51  3.000
 QV6  HOAJ  OAJ  SBQ   111.87  3.000
 QV6  HAN   CAN  CAR   119.90  3.000
 QV6  HAN   CAN  CAO   120.04  3.000
 QV6  CAR   CAN  CAO   120.06  3.000
 QV6  HAO   CAO  CAS   119.87  3.000
 QV6  HAO   CAO  CAN   120.04  3.000
 QV6  CAS   CAO  CAN   120.09  3.000
 QV6  HAP   CAP  CBE   119.53  3.000
 QV6  HAP   CAP  CAQ   118.53  3.000
 QV6  CBE   CAP  CAQ   121.93  3.000
 QV6  HAQ   CAQ  CBF   119.58  3.000
 QV6  HAQ   CAQ  CAP   118.57  3.000
 QV6  CBF   CAQ  CAP   121.85  3.000
 QV6  HAR   CAR  CBL   119.85  3.000
 QV6  HAR   CAR  CAN   119.99  3.000
 QV6  CBL   CAR  CAN   120.16  3.000
 QV6  HAS   CAS  CBM   119.90  3.000
 QV6  HAS   CAS  CAO   119.93  3.000
 QV6  CBM   CAS  CAO   120.17  3.000
 QV6  HAT   CAT  CBA   118.02  3.000
 QV6  HAT   CAT  CAY   118.27  3.000
 QV6  CBA   CAT  CAY   123.69  3.000
 QV6  HAU   CAU  CBB   118.35  3.000
 QV6  HAU   CAU  CAZ   118.81  3.000
 QV6  CBB   CAU  CAZ   122.84  3.000
 QV6  HAV   CAV  CBH   120.86  3.000
 QV6  HAV   CAV  CBD   118.75  3.000
 QV6  CBH   CAV  CBD   120.38  3.000
 QV6  HNAW  NAW  CBE   115.71  3.000
 QV6  HNAW  NAW  CBD   119.06  3.000
 QV6  CBE   NAW  CBD   125.22  3.000
 QV6  HNAX  NAX  CBG   119.62  3.000
 QV6  HNAX  NAX  CBF   115.66  3.000
 QV6  CBG   NAX  CBF   124.71  3.000
 QV6  CBD   CAY  CAT   118.17  3.000
 QV6  CBD   CAY  CAA   121.73  3.000
 QV6  CAT   CAY  CAA   120.10  3.000
 QV6  CBG   CAZ  CAU   118.32  3.000
 QV6  CBG   CAZ  CAB   121.18  3.000
 QV6  CAU   CAZ  CAB   120.50  3.000
 QV6  CBH   CBA  CAT   116.26  3.000
 QV6  CBH   CBA  CAC   124.65  3.000
 QV6  CAT   CBA  CAC   119.08  3.000
 QV6  CBI   CBB  CAU   117.40  3.000
 QV6  CBI   CBB  CAD   125.97  3.000
 QV6  CAU   CBB  CAD   116.62  3.000
 QV6  CBI   CBC  CBG   117.39  3.000
 QV6  CBI   CBC  CAE   124.62  3.000
 QV6  CBG   CBC  CAE   117.98  3.000
 QV6  CAY   CBD  NAW   121.55  3.000
 QV6  CAY   CBD  CAV   119.75  3.000
 QV6  NAW   CBD  CAV   118.65  3.000
 QV6  CBN   CBE  NAW   123.07  3.000
 QV6  CBN   CBE  CAP   117.83  3.000
 QV6  NAW   CBE  CAP   119.10  3.000
 QV6  CBO   CBF  NAX   123.09  3.000
 QV6  CBO   CBF  CAQ   117.81  3.000
 QV6  NAX   CBF  CAQ   119.10  3.000
 QV6  CBC   CBG  CAZ   121.86  3.000
 QV6  CBC   CBG  NAX   119.74  3.000
 QV6  CAZ   CBG  NAX   118.38  3.000
 QV6  SBP   CBH  CBA   121.60  3.000
 QV6  SBP   CBH  CAV   116.67  3.000
 QV6  CBA   CBH  CAV   121.72  3.000
 QV6  SBQ   CBI  CBC   120.75  3.000
 QV6  SBQ   CBI  CBB   117.18  3.000
 QV6  CBC   CBI  CBB   122.04  3.000
 QV6  CBN   CBJ  CBL   118.74  3.000
 QV6  CBL   CBJ  OAF   118.62  3.000
 QV6  CBN   CBJ  OAF   122.64  3.000
 QV6  CBO   CBK  CBM   118.78  3.000
 QV6  CBM   CBK  OAG   118.57  3.000
 QV6  CBO   CBK  OAG   122.65  3.000
 QV6  CBM   CBL  CBJ   120.81  3.000
 QV6  CBM   CBL  CAR   119.79  3.000
 QV6  CBJ   CBL  CAR   119.40  3.000
 QV6  CBL   CBM  CBK   120.81  3.000
 QV6  CBL   CBM  CAS   119.74  3.000
 QV6  CBK   CBM  CAS   119.45  3.000
 QV6  CBO   CBN  CBJ   120.27  3.000
 QV6  CBO   CBN  CBE   120.31  3.000
 QV6  CBJ   CBN  CBE   119.42  3.000
 QV6  CBN   CBO  CBK   120.36  3.000
 QV6  CBN   CBO  CBF   120.27  3.000
 QV6  CBK   CBO  CBF   119.36  3.000
 QV6  CBH   SBP  OAL   111.07  3.000
 QV6  CBH   SBP  OAI   109.34  3.000
 QV6  OAL   SBP  OAI   118.03  3.000
 QV6  CBH   SBP  OAH    98.84  3.000
 QV6  OAL   SBP  OAH   109.13  3.000
 QV6  OAI   SBP  OAH   108.69  3.000
 QV6  CBI   SBQ  OAM   111.89  3.000
 QV6  CBI   SBQ  OAK   109.53  3.000
 QV6  OAM   SBQ  OAK   118.78  3.000
 QV6  CBI   SBQ  OAJ   103.06  3.000
 QV6  OAM   SBQ  OAJ   107.73  3.000
 QV6  OAK   SBQ  OAJ   104.38  3.000
 QV6  HABB  CAB  HABA  107.68  3.000
 QV6  HABB  CAB  HAB   108.35  3.000
 QV6  HABA  CAB  HAB   106.95  3.000
 QV6  HABB  CAB  CAZ   110.81  3.000
 QV6  HABA  CAB  CAZ   111.58  3.000
 QV6  HAB   CAB  CAZ   111.30  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
 QV6  CONST_01  CBM  CBL  CAR  CAN     0.00   0.0  0
 QV6  CONST_02  CBM  CAS  CAO  CAN     0.00   0.0  0
 QV6  CONST_03  CBL  CAR  CAN  CAO     0.00   0.0  0
 QV6  CONST_04  CBL  CBM  CAS  CAO     0.00   0.0  0
 QV6  CONST_05  CBO  CBN  CBE  CAP     0.00   0.0  0
 QV6  CONST_06  CBO  CBF  CAQ  CAP     0.00   0.0  0
 QV6  CONST_07  CBN  CBE  CAP  CAQ     0.00   0.0  0
 QV6  CONST_08  CBN  CBO  CBF  CAQ     0.00   0.0  0
 QV6  CONST_09  CAS  CAO  CAN  CAR     0.00   0.0  0
 QV6  CONST_10  CAS  CBM  CBL  CAR     0.00   0.0  0
 QV6  CONST_11  CAV  CBH  CBA  CAT     0.00   0.0  0
 QV6  CONST_12  CAV  CBD  CAY  CAT     0.00   0.0  0
 QV6  CONST_13  CBC  CBG  CAZ  CAU     0.00   0.0  0
 QV6  CONST_14  CBC  CBI  CBB  CAU     0.00   0.0  0
 QV6  CONST_15  CBH  CBA  CAT  CAY     0.00   0.0  0
 QV6  CONST_16  CBH  CAV  CBD  CAY     0.00   0.0  0
 QV6  CONST_17  CBI  CBB  CAU  CAZ     0.00   0.0  0
 QV6  CONST_18  CBI  CBC  CBG  CAZ     0.00   0.0  0
 QV6  CONST_19  CBD  CAY  CAT  CBA     0.00   0.0  0
 QV6  CONST_20  CBD  CAV  CBH  CBA     0.00   0.0  0
 QV6  CONST_21  CBG  CAZ  CAU  CBB     0.00   0.0  0
 QV6  CONST_22  CBG  CBC  CBI  CBB     0.00   0.0  0
 QV6  CONST_23  CBF  CAQ  CAP  CBE     0.00   0.0  0
 QV6  CONST_24  CBF  CBO  CBN  CBE     0.00   0.0  0
 QV6  CONST_25  CBA  CAT  CAY  CAA   180.00   0.0  0
 QV6  CONST_26  CAV  CBD  CAY  CAA   180.00   0.0  0
 QV6  CONST_27  CBB  CAU  CAZ  CAB   180.00   0.0  0
 QV6  CONST_28  CBC  CBG  CAZ  CAB   180.00   0.0  0
 QV6  CONST_29  CAY  CAT  CBA  CAC   180.00   0.0  0
 QV6  CONST_30  CAV  CBH  CBA  CAC   180.00   0.0  0
 QV6  CONST_31  CAZ  CAU  CBB  CAD   180.00   0.0  0
 QV6  CONST_32  CBC  CBI  CBB  CAD   180.00   0.0  0
 QV6  CONST_33  CAZ  CBG  CBC  CAE   180.00   0.0  0
 QV6  CONST_34  CBB  CBI  CBC  CAE   180.00   0.0  0
 QV6  CONST_35  NAX  CBF  CAQ  CAP   180.00   0.0  0
 QV6  CONST_36  NAW  CBE  CAP  CAQ   180.00   0.0  0
 QV6  CONST_37  SBP  CBH  CBA  CAT   180.00   0.0  0
 QV6  CONST_38  NAW  CBD  CAY  CAT   180.00   0.0  0
 QV6  CONST_39  NAX  CBG  CAZ  CAU   180.00   0.0  0
 QV6  CONST_40  SBQ  CBI  CBB  CAU   180.00   0.0  0
 QV6  CONST_41  CBH  CAV  CBD  NAW   180.00   0.0  0
 QV6  CONST_42  CBJ  CBN  CBE  NAW     0.00   0.0  0
 QV6  CONST_43  CBO  CBN  CBE  NAW   180.00   0.0  0
 QV6  CONST_44  CBK  CBO  CBF  NAX     0.00   0.0  0
 QV6  CONST_45  CBN  CBO  CBF  NAX   180.00   0.0  0
 QV6  CONST_46  CBI  CBC  CBG  NAX   180.00   0.0  0
 QV6  CONST_47  SBP  CBH  CAV  CBD   180.00   0.0  0
 QV6  CONST_48  SBQ  CBI  CBC  CBG   180.00   0.0  0
 QV6  CONST_49  HAS  CAS  CAO  CAN   180.00   0.0  0
 QV6  CONST_50  HAR  CAR  CAN  CAO   180.00   0.0  0
 QV6  CONST_51  HAO  CAO  CAN  CAR   180.00   0.0  0
 QV6  CONST_52  HAN  CAN  CAO  CAS   180.00   0.0  0
 QV6  CONST_53  HAV  CAV  CBD  CAY   180.00   0.0  0
 QV6  CONST_54  HAT  CAT  CAY  CBD   180.00   0.0  0
 QV6  CONST_55  HAQ  CAQ  CAP  CBE   180.00   0.0  0
 QV6  CONST_56  HAP  CAP  CAQ  CBF   180.00   0.0  0
 QV6  CONST_57  HAU  CAU  CAZ  CBG   180.00   0.0  0
 QV6  Var_01    CBD  NAW  CBE  CAP    -9.84  30.0  2
 QV6  Var_02    CBG  NAX  CBF  CAQ    -1.65  30.0  2
 QV6  Var_03    CBE  NAW  CBD  CAV   116.25  30.0  2
 QV6  Var_04    CBF  NAX  CBG  CAZ   -80.93  30.0  2
 QV6  Var_05    CAV  CBH  SBP  OAH  -112.04  30.0  2
 QV6  Var_06    CBB  CBI  SBQ  OAJ   -51.56  30.0  2
 QV6  Var_07    HAC  CAC  CBA  CAT   130.44  30.0  2
 QV6  Var_08    HAA  CAA  CAY  CAT   139.61  30.0  2
 QV6  Var_09    HAB  CAB  CAZ  CAU   128.19  30.0  2
 QV6  Var_10    HAD  CAD  CBB  CAU   135.49  30.0  2
 QV6  Var_11    HAE  CAE  CBC  CBG   107.87  30.0  2

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
 QV6  plan-1  CAA  0.020
 QV6  plan-1  CAC  0.020
 QV6  plan-1  CAT  0.020
 QV6  plan-1  CAV  0.020
 QV6  plan-1  NAW  0.020
 QV6  plan-1  CAY  0.020
 QV6  plan-1  CBA  0.020
 QV6  plan-1  CBD  0.020
 QV6  plan-1  CBH  0.020
 QV6  plan-1  SBP  0.020
 QV6  plan-1  HAT  0.020
 QV6  plan-1  HAV  0.020
 QV6  plan-2  CAD  0.020
 QV6  plan-2  CAE  0.020
 QV6  plan-2  CAU  0.020
 QV6  plan-2  NAX  0.020
 QV6  plan-2  CAZ  0.020
 QV6  plan-2  CBB  0.020
 QV6  plan-2  CBC  0.020
 QV6  plan-2  CBG  0.020
 QV6  plan-2  CBI  0.020
 QV6  plan-2  SBQ  0.020
 QV6  plan-2  HAU  0.020
 QV6  plan-2  CAB  0.020
 QV6  plan-3  OAF  0.020
 QV6  plan-3  OAG  0.020
 QV6  plan-3  CAN  0.020
 QV6  plan-3  CAO  0.020
 QV6  plan-3  CAP  0.020
 QV6  plan-3  CAQ  0.020
 QV6  plan-3  CAR  0.020
 QV6  plan-3  CAS  0.020
 QV6  plan-3  NAW  0.020
 QV6  plan-3  NAX  0.020
 QV6  plan-3  CBE  0.020
 QV6  plan-3  CBF  0.020
 QV6  plan-3  CBJ  0.020
 QV6  plan-3  CBK  0.020
 QV6  plan-3  CBL  0.020
 QV6  plan-3  CBM  0.020
 QV6  plan-3  CBN  0.020
 QV6  plan-3  CBO  0.020
 QV6  plan-3  HAN  0.020
 QV6  plan-3  HAO  0.020
 QV6  plan-3  HAP  0.020
 QV6  plan-3  HAQ  0.020
 QV6  plan-3  HAR  0.020
 QV6  plan-3  HAS  0.020

