# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:38:15 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(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
 1DX  1DX  '4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid'  ligand  78  45  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DX
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
 1DX  FAA   F  F     0  -0.323  -6.4041  -5.3349   0.9034
 1DX  OAA   O  O     0  -0.446  -6.8860   5.5405   2.1697
 1DX  CAB   C  CR16  0  -0.415  -4.0944  -5.5937   0.5489
 1DX  OAB   O  OH1   0  -0.590   3.0179  -0.8670  -3.0718
 1DX  CAC   C  CR6   0   0.517  -5.1863  -4.7805   0.7483
 1DX  OAC   O  OH1   0  -0.598  -5.2956   7.0903   2.3546
 1DX  CAD   C  CR16  0  -0.458  -5.0678  -3.4039   0.7995
 1DX  OAD   O  O     0  -0.445   2.2637  -1.0432  -5.1596
 1DX  CAE   C  CR16  0  -0.356  -2.8442  -5.0055   0.3887
 1DX  FAE   F  F     0  -0.315   6.9312   3.9408   1.6735
 1DX  CAG   C  CR16  0  -0.265   6.0039   1.1480   0.1747
 1DX  CAH   C  CR6   0  -0.210   6.2518   1.7067   1.4216
 1DX  CAI   C  CT    0   1.051   7.3736   2.6737   1.6246
 1DX  CAJ   C  CR16  0  -0.298   4.9354   0.2823   0.0047
 1DX  FAJ   F  F     0  -0.304   8.2831   2.6205   0.6465
 1DX  CAK   C  CR16  0  -0.298   4.3547   0.5325   2.3148
 1DX  FAK   F  F     0  -0.311   8.0229   2.4548   2.7760
 1DX  CAN   C  CR16  0  -0.292   1.7476  -0.7525   1.5314
 1DX  CAO   C  CR16  0  -0.269   3.0822  -2.0880   0.0591
 1DX  CAP   C  CR16  0  -0.271   0.6834  -1.6202   1.3588
 1DX  CAQ   C  CR16  0  -0.285   2.0133  -2.9532  -0.1175
 1DX  CAR   C  CR16  0  -0.299  -1.5020   0.3462  -3.9116
 1DX  CAS   C  CR16  0  -0.262  -0.6922   0.3332  -1.6571
 1DX  CAT   C  CR16  0  -0.243  -0.2690  -0.0889  -4.3622
 1DX  CAU   C  CR16  0  -0.228   0.5462  -0.1022  -2.1004
 1DX  CAV   C  CH2   0  -0.422  -5.1483   3.6981   0.8769
 1DX  CAW   C  CH2   0  -0.436  -4.0189   2.8961   0.2405
 1DX  CAX   C  CH2   0  -0.579  -4.6723   5.0633   1.3438
 1DX  CBB   C  CH2   0  -0.268  -4.4984   1.5282  -0.2249
 1DX  CBC   C  CH2   0  -0.268  -3.7593  -0.7193  -0.7344
 1DX  CBD   C  CH2   0  -0.237  -0.3253  -3.7089   0.3758
 1DX  CBE   C  CH2   0  -0.320  -3.0589   1.1148  -2.1025
 1DX  CBG   C  C     0   0.550  -5.7470   5.8931   1.9890
 1DX  CBH   C  C     0   0.533   2.0710  -0.7762  -3.9960
 1DX  CBI   C  CR6   0   0.092   4.0962  -0.0429   1.0693
 1DX  CBJ   C  CR6   0   0.062   2.9662  -0.9729   0.8861
 1DX  CBK   C  CR6   0   0.078   0.8045  -2.7335   0.5303
 1DX  CBL   C  CR6   0   0.076  -1.7289   0.5719  -2.5559
 1DX  CBM   C  CR6   0  -0.108   0.7705  -0.3127  -3.4610
 1DX  CBN   C  CR6   0   0.033  -3.8258  -2.8037   0.6468
 1DX  CBO   C  CR6   0   0.352  -2.7063  -3.6225   0.4315
 1DX  NBP   N  NT    0  -0.427  -3.4356   0.6968  -0.7697
 1DX  CZD   C  CR16  0  -0.253   5.4183   1.3988   2.4921
 1DX  HAB   H  HCR6  0   0.280  -4.2017  -6.6699   0.5146
 1DX  H2    H  HOH1  0   0.485   3.8371  -1.1899  -3.4748
 1DX  H3    H  HOH1  0   0.478  -6.0085   7.5998   2.7677
 1DX  HAD   H  HCR6  0   0.271  -5.9450  -2.7913   0.9706
 1DX  HAE   H  HCR6  0   0.290  -1.9905  -5.6490   0.2241
 1DX  HAG   H  HCR6  0   0.272   6.6292   1.3799  -0.6766
 1DX  HAJ   H  HCR6  0   0.261   4.7415  -0.1230  -0.9793
 1DX  HAK   H  HCR6  0   0.266   3.7309   0.2871   3.1647
 1DX  HAN   H  HCR6  0   0.257   1.6208   0.1168   2.1646
 1DX  HAO   H  HCR6  0   0.251   4.0168  -2.2938  -0.4466
 1DX  HAP   H  HCR6  0   0.256  -0.2493  -1.4161   1.8687
 1DX  HAQ   H  HCR6  0   0.254   2.1279  -3.8090  -0.7719
 1DX  HAR   H  HCR6  0   0.253  -2.3017   0.5090  -4.6243
 1DX  HAS   H  HCR6  0   0.247  -0.8641   0.4814  -0.5992
 1DX  HAT   H  HCR6  0   0.261  -0.1156  -0.2573  -5.4197
 1DX  HAU   H  HCR6  0   0.273   1.3305  -0.2809  -1.3772
 1DX  HAV   H  HCH2  0   0.229  -5.9630   3.8152   0.1575
 1DX  HAVA  H  HCH2  0   0.228  -5.5584   3.1398   1.7226
 1DX  HAW   H  HCH2  0   0.222  -3.6023   3.4682  -0.5943
 1DX  HAWA  H  HCH2  0   0.223  -3.2069   2.7579   0.9601
 1DX  HAX   H  HCH2  0   0.277  -3.8514   4.9583   2.0605
 1DX  HAXA  H  HCH2  0   0.276  -4.2564   5.6336   0.5071
 1DX  HBA   H  HCH2  0   0.253  -2.7487  -1.0091   1.1307
 1DX  HBAA  H  HCH2  0   0.250  -4.4914  -0.8995   1.3007
 1DX  HBB   H  HCH2  0   0.234  -4.9263   1.0167   0.6390
 1DX  HBBA  H  HCH2  0   0.197  -5.3251   1.6461  -0.9457
 1DX  HBC   H  HCH2  0   0.249  -3.0339  -1.2485  -1.3550
 1DX  HBCA  H  HCH2  0   0.207  -4.7506  -0.9265  -1.1705
 1DX  HBD   H  HCH2  0   0.244  -0.3602  -4.3727   1.2488
 1DX  HBDA  H  HCH2  0   0.241  -0.1662  -4.3413  -0.5044
 1DX  HBE   H  HCH2  0   0.264  -2.9826   2.2053  -2.1189
 1DX  HBEA  H  HCH2  0   0.219  -3.8278   0.8633  -2.8527
 1DX  HZD   H  HCR6  0   0.275   5.5940   1.8191   3.4739
 1DX  CBA   C  CH2   0  -0.520  -3.6944  -1.3081   0.6768
 1DX  OBF   O  O2    0  -0.466  -1.5303  -2.9807   0.2674

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
 1DX  FAA  CAC   single    1.347  0.020  1.347
 1DX  OAA  CBG   double    1.206  0.020  1.206
 1DX  CAB  CAC   aromatic  1.376  0.020  1.376
 1DX  CAB  CAE   aromatic  1.391  0.020  1.391
 1DX  OAB  CBH   single    1.326  0.020  1.326
 1DX  CAC  CAD   aromatic  1.383  0.020  1.383
 1DX  OAC  CBG   single    1.331  0.020  1.331
 1DX  CAD  CBN   aromatic  1.388  0.020  1.388
 1DX  OAD  CBH   double    1.209  0.020  1.209
 1DX  CAE  CBO   aromatic  1.391  0.020  1.391
 1DX  FAE  CAI   single    1.343  0.020  1.343
 1DX  CAG  CAH   aromatic  1.389  0.020  1.389
 1DX  CAG  CAJ   aromatic  1.386  0.020  1.386
 1DX  CAH  CAI   single    1.495  0.020  1.495
 1DX  CAH  CZD   aromatic  1.391  0.020  1.391
 1DX  CAI  FAJ   single    1.337  0.020  1.337
 1DX  CAI  FAK   single    1.340  0.020  1.340
 1DX  CAJ  CBI   aromatic  1.394  0.020  1.394
 1DX  CAK  CBI   aromatic  1.396  0.020  1.396
 1DX  CAK  CZD   aromatic  1.383  0.020  1.383
 1DX  CAN  CAP   aromatic  1.384  0.020  1.384
 1DX  CAN  CBJ   aromatic  1.396  0.020  1.396
 1DX  CAO  CAQ   aromatic  1.386  0.020  1.386
 1DX  CAO  CBJ   aromatic  1.393  0.020  1.393
 1DX  CAP  CBK   aromatic  1.393  0.020  1.393
 1DX  CAQ  CBK   aromatic  1.389  0.020  1.389
 1DX  CAR  CAT   aromatic  1.383  0.020  1.383
 1DX  CAR  CBL   aromatic  1.393  0.020  1.393
 1DX  CAS  CAU   aromatic  1.386  0.020  1.386
 1DX  CAS  CBL   aromatic  1.393  0.020  1.393
 1DX  CAT  CBM   aromatic  1.394  0.020  1.394
 1DX  CAU  CBM   aromatic  1.395  0.020  1.395
 1DX  CAV  CAW   single    1.524  0.020  1.524
 1DX  CAV  CAX   single    1.519  0.020  1.519
 1DX  CAW  CBB   single    1.522  0.020  1.522
 1DX  CAX  CBG   single    1.503  0.020  1.503
 1DX  CBA  CBC   single    1.531  0.020  1.531
 1DX  CBA  CBN   single    1.502  0.020  1.502
 1DX  CBB  NBP   single    1.455  0.020  1.455
 1DX  CBC  NBP   single    1.453  0.020  1.453
 1DX  CBD  OBF   single    1.412  0.020  1.412
 1DX  CBD  CBK   single    1.501  0.020  1.501
 1DX  CBE  CBL   single    1.506  0.020  1.506
 1DX  CBE  NBP   single    1.447  0.020  1.447
 1DX  OBF  CBO   single    1.350  0.020  1.350
 1DX  CBH  CBM   single    1.481  0.020  1.481
 1DX  CBI  CBJ   single    1.475  0.020  1.475
 1DX  CBN  CBO   aromatic  1.404  0.020  1.404
 1DX  CAB  HAB   single    0.930  0.020  1.080
 1DX  OAB  H2    single    0.850  0.020  0.980
 1DX  OAC  H3    single    0.850  0.020  0.980
 1DX  CAD  HAD   single    0.930  0.020  1.080
 1DX  CAE  HAE   single    0.930  0.020  1.080
 1DX  CAG  HAG   single    0.930  0.020  1.080
 1DX  CAJ  HAJ   single    0.930  0.020  1.080
 1DX  CAK  HAK   single    0.930  0.020  1.080
 1DX  CAN  HAN   single    0.930  0.020  1.080
 1DX  CAO  HAO   single    0.930  0.020  1.080
 1DX  CAP  HAP   single    0.930  0.020  1.080
 1DX  CAQ  HAQ   single    0.930  0.020  1.080
 1DX  CAR  HAR   single    0.930  0.020  1.080
 1DX  CAS  HAS   single    0.930  0.020  1.080
 1DX  CAT  HAT   single    0.930  0.020  1.080
 1DX  CAU  HAU   single    0.930  0.020  1.080
 1DX  CAV  HAV   single    0.970  0.020  1.090
 1DX  CAV  HAVA  single    0.970  0.020  1.090
 1DX  CAW  HAW   single    0.970  0.020  1.090
 1DX  CAW  HAWA  single    0.970  0.020  1.090
 1DX  CAX  HAX   single    0.970  0.020  1.090
 1DX  CAX  HAXA  single    0.970  0.020  1.090
 1DX  CBA  HBA   single    0.970  0.020  1.090
 1DX  CBA  HBAA  single    0.970  0.020  1.090
 1DX  CBB  HBB   single    0.970  0.020  1.090
 1DX  CBB  HBBA  single    0.970  0.020  1.090
 1DX  CBC  HBC   single    0.970  0.020  1.090
 1DX  CBC  HBCA  single    0.970  0.020  1.090
 1DX  CBD  HBD   single    0.970  0.020  1.090
 1DX  CBD  HBDA  single    0.970  0.020  1.090
 1DX  CBE  HBE   single    0.970  0.020  1.090
 1DX  CBE  HBEA  single    0.970  0.020  1.090
 1DX  CZD  HZD   single    0.930  0.020  1.080

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
 1DX  HAB   CAB  CAE  120.40  3.000
 1DX  HAB   CAB  CAC  120.91  3.000
 1DX  CAE   CAB  CAC  118.69  3.000
 1DX  H2    OAB  CBH  109.67  3.000
 1DX  CAD   CAC  CAB  121.72  3.000
 1DX  CAD   CAC  FAA  118.88  3.000
 1DX  CAB   CAC  FAA  119.40  3.000
 1DX  H3    OAC  CBG  109.92  3.000
 1DX  HAD   CAD  CBN  119.83  3.000
 1DX  HAD   CAD  CAC  119.95  3.000
 1DX  CBN   CAD  CAC  120.21  3.000
 1DX  HAE   CAE  CBO  121.21  3.000
 1DX  HAE   CAE  CAB  118.38  3.000
 1DX  CBO   CAE  CAB  120.41  3.000
 1DX  HAG   CAG  CAJ  118.90  3.000
 1DX  HAG   CAG  CAH  121.15  3.000
 1DX  CAJ   CAG  CAH  119.95  3.000
 1DX  CZD   CAH  CAI  119.23  3.000
 1DX  CZD   CAH  CAG  119.66  3.000
 1DX  CAI   CAH  CAG  121.07  3.000
 1DX  FAK   CAI  FAJ  107.01  3.000
 1DX  FAK   CAI  CAH  112.00  3.000
 1DX  FAJ   CAI  CAH  112.68  3.000
 1DX  FAK   CAI  FAE  106.41  3.000
 1DX  FAJ   CAI  FAE  106.76  3.000
 1DX  CAH   CAI  FAE  111.60  3.000
 1DX  HAJ   CAJ  CBI  119.96  3.000
 1DX  HAJ   CAJ  CAG  118.94  3.000
 1DX  CBI   CAJ  CAG  121.08  3.000
 1DX  HAK   CAK  CZD  118.98  3.000
 1DX  HAK   CAK  CBI  120.02  3.000
 1DX  CZD   CAK  CBI  120.98  3.000
 1DX  HAN   CAN  CBJ  119.94  3.000
 1DX  HAN   CAN  CAP  119.09  3.000
 1DX  CBJ   CAN  CAP  120.96  3.000
 1DX  HAO   CAO  CBJ  120.09  3.000
 1DX  HAO   CAO  CAQ  119.18  3.000
 1DX  CBJ   CAO  CAQ  120.73  3.000
 1DX  HAP   CAP  CBK  120.38  3.000
 1DX  HAP   CAP  CAN  119.05  3.000
 1DX  CBK   CAP  CAN  120.56  3.000
 1DX  HAQ   CAQ  CBK  119.91  3.000
 1DX  HAQ   CAQ  CAO  119.23  3.000
 1DX  CBK   CAQ  CAO  120.85  3.000
 1DX  HAR   CAR  CBL  119.71  3.000
 1DX  HAR   CAR  CAT  119.41  3.000
 1DX  CBL   CAR  CAT  120.88  3.000
 1DX  HAS   CAS  CBL  119.30  3.000
 1DX  HAS   CAS  CAU  119.86  3.000
 1DX  CBL   CAS  CAU  120.84  3.000
 1DX  HAT   CAT  CBM  120.08  3.000
 1DX  HAT   CAT  CAR  119.60  3.000
 1DX  CBM   CAT  CAR  120.32  3.000
 1DX  HAU   CAU  CBM  120.71  3.000
 1DX  HAU   CAU  CAS  119.08  3.000
 1DX  CBM   CAU  CAS  120.21  3.000
 1DX  HAVA  CAV  HAV  106.51  3.000
 1DX  HAVA  CAV  CAX  109.80  3.000
 1DX  HAV   CAV  CAX  109.85  3.000
 1DX  HAVA  CAV  CAW  109.40  3.000
 1DX  HAV   CAV  CAW  109.50  3.000
 1DX  CAX   CAV  CAW  111.65  3.000
 1DX  HAWA  CAW  HAW  106.58  3.000
 1DX  HAWA  CAW  CBB  108.75  3.000
 1DX  HAW   CAW  CBB  110.88  3.000
 1DX  HAWA  CAW  CAV  109.99  3.000
 1DX  HAW   CAW  CAV  108.99  3.000
 1DX  CBB   CAW  CAV  111.53  3.000
 1DX  HAXA  CAX  HAX  105.39  3.000
 1DX  HAXA  CAX  CBG  108.18  3.000
 1DX  HAX   CAX  CBG  107.94  3.000
 1DX  HAXA  CAX  CAV  110.63  3.000
 1DX  HAX   CAX  CAV  110.48  3.000
 1DX  CBG   CAX  CAV  113.83  3.000
 1DX  HBBA  CBB  HBB  105.87  3.000
 1DX  HBBA  CBB  NBP  111.33  3.000
 1DX  HBB   CBB  NBP  108.36  3.000
 1DX  HBBA  CBB  CAW  109.86  3.000
 1DX  HBB   CBB  CAW  107.62  3.000
 1DX  NBP   CBB  CAW  113.44  3.000
 1DX  HBCA  CBC  HBC  106.35  3.000
 1DX  HBCA  CBC  NBP  111.95  3.000
 1DX  HBC   CBC  NBP  108.10  3.000
 1DX  HBCA  CBC  CBA  109.30  3.000
 1DX  HBC   CBC  CBA  108.03  3.000
 1DX  NBP   CBC  CBA  112.82  3.000
 1DX  HBDA  CBD  HBD  107.14  3.000
 1DX  HBDA  CBD  CBK  110.40  3.000
 1DX  HBD   CBD  CBK  109.59  3.000
 1DX  HBDA  CBD  OBF  111.09  3.000
 1DX  HBD   CBD  OBF  110.24  3.000
 1DX  CBK   CBD  OBF  108.37  3.000
 1DX  HBEA  CBE  HBE  105.41  3.000
 1DX  HBEA  CBE  NBP  112.28  3.000
 1DX  HBE   CBE  NBP  108.68  3.000
 1DX  HBEA  CBE  CBL  109.18  3.000
 1DX  HBE   CBE  CBL  107.06  3.000
 1DX  NBP   CBE  CBL  113.77  3.000
 1DX  CAX   CBG  OAC  111.84  3.000
 1DX  CAX   CBG  OAA  125.31  3.000
 1DX  OAC   CBG  OAA  122.85  3.000
 1DX  CBM   CBH  OAD  123.83  3.000
 1DX  CBM   CBH  OAB  113.37  3.000
 1DX  OAD   CBH  OAB  122.79  3.000
 1DX  CBJ   CBI  CAK  120.83  3.000
 1DX  CBJ   CBI  CAJ  120.90  3.000
 1DX  CAK   CBI  CAJ  118.28  3.000
 1DX  CBI   CBJ  CAO  120.97  3.000
 1DX  CBI   CBJ  CAN  120.78  3.000
 1DX  CAO   CBJ  CAN  118.25  3.000
 1DX  CBD   CBK  CAQ  120.29  3.000
 1DX  CBD   CBK  CAP  121.02  3.000
 1DX  CAQ   CBK  CAP  118.65  3.000
 1DX  CBE   CBL  CAS  121.65  3.000
 1DX  CBE   CBL  CAR  119.68  3.000
 1DX  CAS   CBL  CAR  118.63  3.000
 1DX  CBH   CBM  CAU  122.75  3.000
 1DX  CBH   CBM  CAT  118.15  3.000
 1DX  CAU   CBM  CAT  119.11  3.000
 1DX  CBO   CBN  CBA  120.95  3.000
 1DX  CBO   CBN  CAD  118.58  3.000
 1DX  CBA   CBN  CAD  120.45  3.000
 1DX  CBN   CBO  OBF  115.86  3.000
 1DX  CBN   CBO  CAE  120.39  3.000
 1DX  OBF   CBO  CAE  123.75  3.000
 1DX  CBE   NBP  CBC  111.22  3.000
 1DX  CBE   NBP  CBB  111.71  3.000
 1DX  CBC   NBP  CBB  112.64  3.000
 1DX  HZD   CZD  CAK  118.97  3.000
 1DX  HZD   CZD  CAH  120.98  3.000
 1DX  CAK   CZD  CAH  120.04  3.000
 1DX  HBAA  CBA  HBA  107.01  3.000
 1DX  HBAA  CBA  CBN  108.69  3.000
 1DX  HBA   CBA  CBN  110.93  3.000
 1DX  HBAA  CBA  CBC  110.61  3.000
 1DX  HBA   CBA  CBC  108.36  3.000
 1DX  CBN   CBA  CBC  111.17  3.000
 1DX  CBO   OBF  CBD  119.27  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
 1DX  CONST_01  CBN  CAD  CAC  CAB     0.00   0.0  0
 1DX  CONST_02  CBN  CBO  CAE  CAB     0.00   0.0  0
 1DX  CONST_03  CBO  CAE  CAB  CAC     0.00   0.0  0
 1DX  CONST_04  CBO  CBN  CAD  CAC     0.00   0.0  0
 1DX  CONST_05  CAE  CAB  CAC  CAD     0.00   0.0  0
 1DX  CONST_06  CAE  CBO  CBN  CAD     0.00   0.0  0
 1DX  CONST_07  CAK  CZD  CAH  CAG     0.00   0.0  0
 1DX  CONST_08  CAK  CBI  CAJ  CAG     0.00   0.0  0
 1DX  CONST_09  CBJ  CBI  CAJ  CAG   180.00   0.0  0
 1DX  CONST_10  CBI  CAJ  CAG  CAH     0.00   0.0  0
 1DX  CONST_11  CBI  CAK  CZD  CAH     0.00   0.0  0
 1DX  CONST_12  CZD  CAH  CAG  CAJ     0.00   0.0  0
 1DX  CONST_13  CZD  CAK  CBI  CAJ     0.00   0.0  0
 1DX  CONST_18  CAQ  CBK  CAP  CAN     0.00   0.0  0
 1DX  CONST_19  CAQ  CAO  CBJ  CAN     0.00   0.0  0
 1DX  CONST_20  CAP  CBK  CAQ  CAO     0.00   0.0  0
 1DX  CONST_21  CAP  CAN  CBJ  CAO     0.00   0.0  0
 1DX  CONST_22  CBI  CBJ  CAN  CAP   180.00   0.0  0
 1DX  CONST_23  CBI  CBJ  CAO  CAQ   180.00   0.0  0
 1DX  CONST_24  CAU  CBM  CAT  CAR     0.00   0.0  0
 1DX  CONST_25  CAU  CAS  CBL  CAR     0.00   0.0  0
 1DX  CONST_26  CAT  CBM  CAU  CAS     0.00   0.0  0
 1DX  CONST_27  CAT  CAR  CBL  CAS     0.00   0.0  0
 1DX  CONST_28  CBK  CAP  CAN  CBJ     0.00   0.0  0
 1DX  CONST_29  CBK  CAQ  CAO  CBJ     0.00   0.0  0
 1DX  CONST_30  CZD  CAK  CBI  CBJ   180.00   0.0  0
 1DX  CONST_31  CBM  CAT  CAR  CBL     0.00   0.0  0
 1DX  CONST_32  CBM  CAU  CAS  CBL     0.00   0.0  0
 1DX  CONST_33  CAE  CAB  CAC  FAA   180.00   0.0  0
 1DX  CONST_34  CBN  CAD  CAC  FAA   180.00   0.0  0
 1DX  CONST_35  OBF  CBO  CAE  CAB   180.00   0.0  0
 1DX  CONST_36  CBA  CBN  CAD  CAC   180.00   0.0  0
 1DX  CONST_37  OBF  CBO  CBN  CAD   180.00   0.0  0
 1DX  CONST_38  CBA  CBN  CBO  CAE   180.00   0.0  0
 1DX  CONST_39  CAJ  CAG  CAH  CAI   180.00   0.0  0
 1DX  CONST_40  CAK  CZD  CAH  CAI   180.00   0.0  0
 1DX  CONST_41  CBD  CBK  CAP  CAN   180.00   0.0  0
 1DX  CONST_42  CBD  CBK  CAQ  CAO   180.00   0.0  0
 1DX  CONST_43  CBH  CBM  CAT  CAR   180.00   0.0  0
 1DX  CONST_44  CBH  CBM  CAU  CAS   180.00   0.0  0
 1DX  CONST_45  CBE  CBL  CAR  CAT   180.00   0.0  0
 1DX  CONST_46  CBE  CBL  CAS  CAU   180.00   0.0  0
 1DX  CONST_47  HAD  CAD  CAC  CAB   180.00   0.0  0
 1DX  CONST_48  HAE  CAE  CAB  CAC   180.00   0.0  0
 1DX  CONST_49  HAB  CAB  CAC  CAD   180.00   0.0  0
 1DX  CONST_50  HZD  CZD  CAH  CAG   180.00   0.0  0
 1DX  CONST_51  HAJ  CAJ  CAG  CAH   180.00   0.0  0
 1DX  CONST_52  HAK  CAK  CZD  CAH   180.00   0.0  0
 1DX  CONST_53  HAO  CAO  CBJ  CAN   180.00   0.0  0
 1DX  CONST_54  HAN  CAN  CBJ  CAO   180.00   0.0  0
 1DX  CONST_55  HAQ  CAQ  CBK  CAP   180.00   0.0  0
 1DX  CONST_56  HAP  CAP  CBK  CAQ   180.00   0.0  0
 1DX  CONST_57  HAS  CAS  CBL  CAR   180.00   0.0  0
 1DX  CONST_58  HAR  CAR  CBL  CAS   180.00   0.0  0
 1DX  CONST_59  HAU  CAU  CBM  CAT   180.00   0.0  0
 1DX  CONST_60  HAT  CAT  CBM  CAU   180.00   0.0  0
 1DX  CONST_61  HAG  CAG  CAJ  CBI   180.00   0.0  0
 1DX  CONST_62  H2   OAB  CBH  CBM   180.00   0.0  0
 1DX  CONST_63  H3   OAC  CBG  OAA     0.00   0.0  0
 1DX  Var_01    CAT  CBM  CBH  OAB   175.45  30.0  2
 1DX  Var_02    CBC  CBA  CBN  CAD   -93.34  30.0  2
 1DX  Var_03    CAG  CAH  CAI  FAE   101.85  30.0  3
 1DX  Var_04    OBF  CBD  CBK  CAP    42.15  30.0  2
 1DX  Var_05    NBP  CBE  CBL  CAR   150.59  30.0  2
 1DX  Var_06    CBN  CBO  OBF  CBD   164.49  30.0  2
 1DX  Var_07    CBL  CBE  NBP  CBB   163.28  30.0  1
 1DX  Var_08    NBP  CBC  CBA  CBN  -171.27  30.0  3
 1DX  Var_09    CAV  CAX  CBG  OAA     1.66  30.0  1
 1DX  Var_10    NBP  CBB  CAW  CAV  -176.66  30.0  3
 1DX  Var_11    CBG  CAX  CAV  CAW  -179.59  30.0  3
 1DX  Var_12    CBC  NBP  CBB  CAW   158.03  30.0  3
 1DX  Var_13    CBB  CAW  CAV  CAX   179.93  30.0  3
 1DX  Var_14    CBB  NBP  CBC  CBA   -73.35  30.0  3

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
 1DX  plan-1  FAA  0.020
 1DX  plan-1  CAB  0.020
 1DX  plan-1  CAC  0.020
 1DX  plan-1  CAD  0.020
 1DX  plan-1  CAE  0.020
 1DX  plan-1  CBN  0.020
 1DX  plan-1  CBO  0.020
 1DX  plan-1  HAB  0.020
 1DX  plan-1  HAD  0.020
 1DX  plan-1  HAE  0.020
 1DX  plan-1  CBA  0.020
 1DX  plan-1  OBF  0.020
 1DX  plan-2  CAG  0.020
 1DX  plan-2  CAH  0.020
 1DX  plan-2  CAI  0.020
 1DX  plan-2  CAJ  0.020
 1DX  plan-2  CAK  0.020
 1DX  plan-2  CBI  0.020
 1DX  plan-2  CBJ  0.020
 1DX  plan-2  CZD  0.020
 1DX  plan-2  HAG  0.020
 1DX  plan-2  HAJ  0.020
 1DX  plan-2  HAK  0.020
 1DX  plan-2  HZD  0.020
 1DX  plan-3  CAN  0.020
 1DX  plan-3  CAO  0.020
 1DX  plan-3  CAP  0.020
 1DX  plan-3  CAQ  0.020
 1DX  plan-3  CBD  0.020
 1DX  plan-3  CBI  0.020
 1DX  plan-3  CBJ  0.020
 1DX  plan-3  CBK  0.020
 1DX  plan-3  HAN  0.020
 1DX  plan-3  HAO  0.020
 1DX  plan-3  HAP  0.020
 1DX  plan-3  HAQ  0.020
 1DX  plan-4  CAR  0.020
 1DX  plan-4  CAS  0.020
 1DX  plan-4  CAT  0.020
 1DX  plan-4  CAU  0.020
 1DX  plan-4  CBE  0.020
 1DX  plan-4  CBH  0.020
 1DX  plan-4  CBL  0.020
 1DX  plan-4  CBM  0.020
 1DX  plan-4  HAR  0.020
 1DX  plan-4  HAS  0.020
 1DX  plan-4  HAT  0.020
 1DX  plan-4  HAU  0.020
 1DX  plan-5  OAA  0.020
 1DX  plan-5  OAC  0.020
 1DX  plan-5  CAX  0.020
 1DX  plan-5  CBG  0.020
 1DX  plan-5  H3   0.020
 1DX  plan-6  OAB  0.020
 1DX  plan-6  OAD  0.020
 1DX  plan-6  CBH  0.020
 1DX  plan-6  CBM  0.020
 1DX  plan-6  H2   0.020

