# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 14:17:09 2020
#   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  69  43  .  2021-08-20  2021-08-20  
;
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  -0.742   5.6700   3.0704   1.4670
 QV6  CAC   C  CH3    0  -0.739   7.5829  -1.2525  -0.1844
 QV6  CAD   C  CH3    0  -0.708  -6.3290  -0.6020   1.7688
 QV6  CAE   C  CH3    0  -0.732  -3.9298   0.4260  -2.6535
 QV6  OAF   O  O      0  -0.376   2.6726   0.5063   2.0476
 QV6  OAG   O  O      0  -0.362  -1.6089  -0.8453  -0.6718
 QV6  OAH   O  OS    -1  -0.741   3.5056  -2.0307  -2.1323
 QV6  OAI   O  OS     0  -0.758   5.0746  -3.1988  -0.6481
 QV6  OAJ   O  OS    -1  -0.734  -7.7757  -0.7731  -0.5961
 QV6  OAK   O  OS     0  -0.759  -6.0821  -2.0242  -1.8587
 QV6  OAL   O  OS     0  -0.757   5.8919  -2.1190  -2.7048
 QV6  OAM   O  OS     0  -0.747  -6.8096   0.2125  -2.6024
 QV6  CAN   C  CR16   0  -0.236   0.1826  -2.3773   3.7175
 QV6  CAO   C  CR16   0  -0.241  -0.9941  -2.7012   3.0489
 QV6  CAP   C  CR16   0  -0.329   1.2697   3.1343  -0.9679
 QV6  CAQ   C  CR16   0  -0.329  -0.0539   3.0414  -1.2880
 QV6  CAR   C  CR16   0  -0.281   1.0240  -1.3995   3.2146
 QV6  CAS   C  CR16   0  -0.274  -1.3247  -2.0516   1.8717
 QV6  CAT   C  CR16   0  -0.365   6.5275   0.8885   0.5580
 QV6  CAU   C  C1     0  -0.377  -4.3430   0.8455   1.5675
 QV6  CAV   C  CR16   0  -0.284   4.1203   0.3101  -0.6129
 QV6  NAW   N  NH1    0  -0.782   3.2264   2.4335   0.1874
 QV6  NAX   N  NH1    0  -0.792  -2.1697   1.9674  -1.1731
 QV6  CAY   C  CR6    0   0.072   5.4884   1.8026   0.6892
 QV6  CAZ   C  C      0   0.123  -3.3266   1.5272   0.9183
 QV6  CBA   C  CR6    0   0.134   6.4078  -0.3183  -0.1237
 QV6  CBB   C  C      0   0.142  -5.3169   0.1057   0.9057
 QV6  CBC   C  C      0   0.150  -4.1694   0.6182  -1.1804
 QV6  CBD   C  CR6    0   0.317   4.2634   1.5012   0.0897
 QV6  CBE   C  CR6    0   0.338   1.8995   2.2041  -0.1180
 QV6  CBF   C  CR6    0   0.379  -0.8378   1.9528  -0.8567
 QV6  CBG   C  C      0   0.208  -3.2203   1.3631  -0.4652
 QV6  CBH   C  CR6    0  -0.310   5.1676  -0.5906  -0.7124
 QV6  CBI   C  C      0  -0.394  -5.2624   0.0667  -0.4943
 QV6  CBJ   C  CR6    0   0.338   1.5997   0.3180   1.5059
 QV6  CBK   C  CR6    0   0.335  -0.8453  -0.3458   0.1301
 QV6  CBL   C  CR66   0  -0.004   0.6856  -0.7234   2.0449
 QV6  CBM   C  CR66   0  -0.017  -0.4897  -1.0553   1.3754
 QV6  CBN   C  CR66   0  -0.104   1.1259   1.1456   0.3786
 QV6  CBO   C  CR66   0  -0.188  -0.2048   0.9626  -0.0985
 QV6  SBP   S  S      0   1.424   4.8875  -2.1108  -1.6255
 QV6  SBQ   S  S      0   1.404  -6.5881  -0.6959  -1.4628
 QV6  HAA   H  HCH3   0   0.244   5.6060   3.9584   0.8321
 QV6  HAAA  H  HCH3   0   0.248   4.9020   3.1740   2.2358
 QV6  HAAB  H  HCH3   0   0.253   6.6435   3.0945   1.9541
 QV6  HAB   H  HCH3   0   0.247  -1.4827   1.8968   1.9966
 QV6  HABA  H  HCH3   0   0.248  -2.1261   3.3052   1.1758
 QV6  HABB  H  HCH3   0   0.255  -2.8962   2.7076   2.6443
 QV6  HAC   H  HCH3   0   0.244   7.3464  -2.2206   0.2561
 QV6  HACA  H  HCH3   0   0.246   7.8971  -1.4403  -1.2103
 QV6  HACB  H  HCH3   0   0.237   8.4305  -0.8352   0.3569
 QV6  HAD   H  HCH3   0   0.244  -7.3037  -0.1184   1.7519
 QV6  HADA  H  HCH3   0   0.235  -6.4785  -1.6365   1.4669
 QV6  HADB  H  HCH3   0   0.231  -5.9765  -0.6048   2.7999
 QV6  HAE   H  HCH3   0   0.243  -4.3707  -0.4909  -3.0291
 QV6  HAEA  H  HCH3   0   0.242  -4.3291   1.2498  -3.2478
 QV6  HAEB  H  HCH3   0   0.242  -2.8589   0.3752  -2.8379
 QV6  HAN   H  HCR6   0   0.271   0.4427  -2.8906   4.6337
 QV6  HAO   H  HCR6   0   0.271  -1.6513  -3.4614   3.4496
 QV6  HAP   H  HCR6   0   0.278   1.8504   3.9617  -1.3575
 QV6  HAQ   H  HCR6   0   0.281  -0.5119   3.8137  -1.8945
 QV6  HAR   H  HCR6   0   0.267   1.9435  -1.1572   3.7296
 QV6  HAS   H  HCR6   0   0.268  -2.2385  -2.3007   1.3489
 QV6  HAT   H  HCR6   0   0.239   7.4779   1.1251   1.0245
 QV6  HAU   H  H      0   0.238  -4.4025   0.9200   2.6480
 QV6  HAV   H  HCR6   0   0.272   3.1776   0.0761  -1.0891
 QV6  HNAW  H  HNH1   0   0.395   3.5178   3.3860   0.0227
 QV6  HNAX  H  HNH1   0   0.400  -2.4285   2.5653  -1.9420
 QV6  CAB   C  CH3    0  -0.738  -2.4089   2.4037   1.7187

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    1.498  0.020  1.498
 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    1.500  0.020  1.500
 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    1.502  0.020  1.502
 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    1.507  0.020  1.507
 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    1.505  0.020  1.505
 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    1.217  0.020  1.217
 QV6  CBK  OAG   double    1.215  0.020  1.215
 QV6  SBP  OAH   deloc     1.474  0.020  1.474
 QV6  SBP  OAI   deloc     1.474  0.020  1.474
 QV6  SBQ  OAJ   deloc     1.472  0.020  1.472
 QV6  OAK  SBQ   deloc     1.475  0.020  1.475
 QV6  OAL  SBP   deloc     1.474  0.020  1.474
 QV6  SBQ  OAM   deloc     1.474  0.020  1.474
 QV6  CAR  CAN   aromatic  1.385  0.020  1.385
 QV6  CAN  CAO   aromatic  1.392  0.020  1.392
 QV6  CAN  HAN   single    0.930  0.020  1.080
 QV6  CAO  CAS   aromatic  1.385  0.020  1.385
 QV6  CAO  HAO   single    0.930  0.020  1.080
 QV6  CBE  CAP   aromatic  1.409  0.020  1.409
 QV6  CAP  CAQ   aromatic  1.365  0.020  1.365
 QV6  CAP  HAP   single    0.930  0.020  1.080
 QV6  CAQ  CBF   aromatic  1.409  0.020  1.409
 QV6  CAQ  HAQ   single    0.930  0.020  1.080
 QV6  CAR  CBL   aromatic  1.393  0.020  1.393
 QV6  CAR  HAR   single    0.930  0.020  1.080
 QV6  CBM  CAS   aromatic  1.391  0.020  1.391
 QV6  CAS  HAS   single    0.930  0.020  1.080
 QV6  CAT  CBA   aromatic  1.391  0.020  1.391
 QV6  CAT  CAY   aromatic  1.390  0.020  1.390
 QV6  CAT  HAT   single    0.930  0.020  1.080
 QV6  CAZ  CAU   aromatic  1.385  0.020  1.385
 QV6  CBB  CAU   aromatic  1.391  0.020  1.391
 QV6  CAU  HAU   single    0.930  0.020  1.080
 QV6  CBH  CAV   aromatic  1.385  0.020  1.385
 QV6  CBD  CAV   aromatic  1.390  0.020  1.390
 QV6  CAV  HAV   single    0.930  0.020  1.080
 QV6  CBD  NAW   single    1.398  0.020  1.398
 QV6  NAW  CBE   single    1.381  0.020  1.381
 QV6  NAW  HNAW  single    0.890  0.020  1.040
 QV6  CBF  NAX   single    1.369  0.020  1.369
 QV6  NAX  CBG   single    1.404  0.020  1.404
 QV6  NAX  HNAX  single    0.860  0.020  1.020
 QV6  CAY  CBD   aromatic  1.397  0.020  1.397
 QV6  CBG  CAZ   aromatic  1.397  0.020  1.397
 QV6  CBA  CBH   aromatic  1.400  0.020  1.400
 QV6  CBI  CBB   aromatic  1.402  0.020  1.402
 QV6  CBC  CBG   aromatic  1.403  0.020  1.403
 QV6  CBC  CBI   aromatic  1.403  0.020  1.403
 QV6  CBE  CBN   aromatic  1.402  0.020  1.402
 QV6  CBO  CBF   aromatic  1.399  0.020  1.399
 QV6  CBH  SBP   single    1.795  0.020  1.795
 QV6  SBQ  CBI   single    1.810  0.020  1.810
 QV6  CBJ  CBN   single    1.477  0.020  1.477
 QV6  CBJ  CBL   single    1.487  0.020  1.487
 QV6  CBO  CBK   single    1.475  0.020  1.475
 QV6  CBM  CBK   single    1.477  0.020  1.477
 QV6  CBL  CBM   aromatic  1.393  0.020  1.393
 QV6  CBN  CBO   aromatic  1.425  0.020  1.425

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  108.17  3.000
 QV6  HAAB  CAA  HAA   107.10  3.000
 QV6  HAAA  CAA  HAA   106.90  3.000
 QV6  HAAB  CAA  CAY   111.06  3.000
 QV6  HAAA  CAA  CAY   111.14  3.000
 QV6  HAA   CAA  CAY   112.25  3.000
 QV6  HACB  CAC  HACA  108.05  3.000
 QV6  HACB  CAC  HAC   107.97  3.000
 QV6  HACA  CAC  HAC   106.87  3.000
 QV6  HACB  CAC  CBA   110.51  3.000
 QV6  HACA  CAC  CBA   111.77  3.000
 QV6  HAC   CAC  CBA   111.49  3.000
 QV6  HADB  CAD  HADA  107.74  3.000
 QV6  HADB  CAD  HAD   107.80  3.000
 QV6  HADA  CAD  HAD   107.16  3.000
 QV6  HADB  CAD  CBB   109.03  3.000
 QV6  HADA  CAD  CBB   112.33  3.000
 QV6  HAD   CAD  CBB   112.58  3.000
 QV6  HAEB  CAE  HAEA  107.64  3.000
 QV6  HAEB  CAE  HAE   107.58  3.000
 QV6  HAEA  CAE  HAE   107.51  3.000
 QV6  HAEB  CAE  CBC   109.18  3.000
 QV6  HAEA  CAE  CBC   112.23  3.000
 QV6  HAE   CAE  CBC   112.48  3.000
 QV6  HAN   CAN  CAR   119.77  3.000
 QV6  HAN   CAN  CAO   119.99  3.000
 QV6  CAR   CAN  CAO   120.24  3.000
 QV6  HAO   CAO  CAS   119.97  3.000
 QV6  HAO   CAO  CAN   119.95  3.000
 QV6  CAS   CAO  CAN   120.08  3.000
 QV6  HAP   CAP  CBE   118.79  3.000
 QV6  HAP   CAP  CAQ   119.17  3.000
 QV6  CBE   CAP  CAQ   122.01  3.000
 QV6  HAQ   CAQ  CBF   119.13  3.000
 QV6  HAQ   CAQ  CAP   119.52  3.000
 QV6  CBF   CAQ  CAP   121.35  3.000
 QV6  HAR   CAR  CBL   119.86  3.000
 QV6  HAR   CAR  CAN   120.13  3.000
 QV6  CBL   CAR  CAN   120.01  3.000
 QV6  HAS   CAS  CBM   119.96  3.000
 QV6  HAS   CAS  CAO   120.30  3.000
 QV6  CBM   CAS  CAO   119.73  3.000
 QV6  HAT   CAT  CBA   118.38  3.000
 QV6  HAT   CAT  CAY   118.09  3.000
 QV6  CBA   CAT  CAY   123.53  3.000
 QV6  HAU   CAU  CBB   118.18  3.000
 QV6  HAU   CAU  CAZ   118.24  3.000
 QV6  CBB   CAU  CAZ   123.54  3.000
 QV6  HAV   CAV  CBH   119.13  3.000
 QV6  HAV   CAV  CBD   119.83  3.000
 QV6  CBH   CAV  CBD   121.04  3.000
 QV6  HNAW  NAW  CBE   113.46  3.000
 QV6  HNAW  NAW  CBD   113.81  3.000
 QV6  CBE   NAW  CBD   125.91  3.000
 QV6  HNAX  NAX  CBG   116.61  3.000
 QV6  HNAX  NAX  CBF   115.62  3.000
 QV6  CBG   NAX  CBF   127.38  3.000
 QV6  CBD   CAY  CAT   118.24  3.000
 QV6  CBD   CAY  CAA   120.77  3.000
 QV6  CAT   CAY  CAA   120.98  3.000
 QV6  CBG   CAZ  CAU   117.52  3.000
 QV6  CBG   CAZ  CAB   123.39  3.000
 QV6  CAU   CAZ  CAB   119.09  3.000
 QV6  CBH   CBA  CAT   116.82  3.000
 QV6  CBH   CBA  CAC   123.71  3.000
 QV6  CAT   CBA  CAC   119.47  3.000
 QV6  CBI   CBB  CAU   117.58  3.000
 QV6  CBI   CBB  CAD   125.83  3.000
 QV6  CAU   CBB  CAD   116.59  3.000
 QV6  CBI   CBC  CBG   119.11  3.000
 QV6  CBI   CBC  CAE   123.53  3.000
 QV6  CBG   CBC  CAE   117.34  3.000
 QV6  CAY   CBD  NAW   118.47  3.000
 QV6  CAY   CBD  CAV   119.47  3.000
 QV6  NAW   CBD  CAV   122.03  3.000
 QV6  CBN   CBE  NAW   125.27  3.000
 QV6  CBN   CBE  CAP   117.75  3.000
 QV6  NAW   CBE  CAP   116.96  3.000
 QV6  CBO   CBF  NAX   124.97  3.000
 QV6  CBO   CBF  CAQ   117.46  3.000
 QV6  NAX   CBF  CAQ   117.53  3.000
 QV6  CBC   CBG  CAZ   121.05  3.000
 QV6  CBC   CBG  NAX   118.56  3.000
 QV6  CAZ   CBG  NAX   120.38  3.000
 QV6  SBP   CBH  CBA   121.13  3.000
 QV6  SBP   CBH  CAV   117.99  3.000
 QV6  CBA   CBH  CAV   120.88  3.000
 QV6  SBQ   CBI  CBC   118.32  3.000
 QV6  SBQ   CBI  CBB   121.17  3.000
 QV6  CBC   CBI  CBB   120.51  3.000
 QV6  CBN   CBJ  CBL   118.17  3.000
 QV6  CBL   CBJ  OAF   119.29  3.000
 QV6  CBN   CBJ  OAF   122.42  3.000
 QV6  CBO   CBK  CBM   116.90  3.000
 QV6  CBM   CBK  OAG   120.70  3.000
 QV6  CBO   CBK  OAG   122.38  3.000
 QV6  CBM   CBL  CBJ   120.76  3.000
 QV6  CBM   CBL  CAR   119.55  3.000
 QV6  CBJ   CBL  CAR   119.67  3.000
 QV6  CBL   CBM  CBK   119.61  3.000
 QV6  CBL   CBM  CAS   120.37  3.000
 QV6  CBK   CBM  CAS   120.02  3.000
 QV6  CBO   CBN  CBJ   118.89  3.000
 QV6  CBO   CBN  CBE   119.57  3.000
 QV6  CBJ   CBN  CBE   121.10  3.000
 QV6  CBN   CBO  CBK   117.87  3.000
 QV6  CBN   CBO  CBF   120.87  3.000
 QV6  CBK   CBO  CBF   121.05  3.000
 QV6  CBH   SBP  OAL   105.71  3.000
 QV6  CBH   SBP  OAI   105.53  3.000
 QV6  OAL   SBP  OAI   113.25  3.000
 QV6  CBH   SBP  OAH   105.97  3.000
 QV6  OAL   SBP  OAH   112.78  3.000
 QV6  OAI   SBP  OAH   112.77  3.000
 QV6  CBI   SBQ  OAM   105.31  3.000
 QV6  CBI   SBQ  OAK   105.76  3.000
 QV6  OAM   SBQ  OAK   113.51  3.000
 QV6  CBI   SBQ  OAJ   107.33  3.000
 QV6  OAM   SBQ  OAJ   111.48  3.000
 QV6  OAK   SBQ  OAJ   112.79  3.000
 QV6  HABB  CAB  HABA  107.98  3.000
 QV6  HABB  CAB  HAB   107.03  3.000
 QV6  HABA  CAB  HAB   106.90  3.000
 QV6  HABB  CAB  CAZ   110.04  3.000
 QV6  HABA  CAB  CAZ   112.10  3.000
 QV6  HAB   CAB  CAZ   112.55  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_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  -130.00  30.0  3
 QV6  Var_02    CBG  NAX  CBF  CAQ  -152.10  30.0  2
 QV6  Var_03    CBE  NAW  CBD  CAV    14.69  30.0  2
 QV6  Var_04    CBF  NAX  CBG  CAZ    47.79  30.0  2
 QV6  Var_05    CAV  CBH  SBP  OAH     1.59  30.0  3
 QV6  Var_06    CBB  CBI  SBQ  OAJ    19.03  30.0  2
 QV6  Var_07    HAC  CAC  CBA  CAT   120.49  30.0  2
 QV6  Var_08    HAA  CAA  CAY  CAT   114.42  30.0  2
 QV6  Var_09    HAB  CAB  CAZ  CAU    96.27  30.0  2
 QV6  Var_10    HAD  CAD  CBB  CAU   105.91  30.0  2
 QV6  Var_11    HAE  CAE  CBC  CBG   152.06  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

