# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 06:32:15 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  76  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  -0.353  -6.6780  -5.0733   0.6830
 1DX  OAA   O  O      0  -0.647  -6.7339   5.5865   2.0897
 1DX  CAB   C  CR16   0  -0.386  -4.3730  -5.5308   0.6136
 1DX  OAB   O  OC    -1  -0.652   3.3927  -0.3354  -3.0289
 1DX  CAC   C  CR6    0   0.518  -5.4064  -4.6237   0.6597
 1DX  OAC   O  OC    -1  -0.602  -5.1283   7.0819   2.3740
 1DX  CAD   C  CR16   0  -0.421  -5.1798  -3.2614   0.6835
 1DX  OAD   O  O      0  -0.582   2.5019  -1.3442  -4.7998
 1DX  CAE   C  CR16   0  -0.394  -3.0666  -5.0471   0.5797
 1DX  FAE   F  F      0  -0.349   6.6341   3.9245   1.5134
 1DX  CAG   C  C1     0  -0.366   5.4456   1.3694  -0.1333
 1DX  CAH   C  C      0  -0.161   6.0333   1.6972   1.0807
 1DX  CAI   C  CT     0   1.069   7.1168   2.7250   1.1585
 1DX  CAJ   C  C1     0  -0.227   4.4148   0.4422  -0.1825
 1DX  FAJ   F  F      0  -0.351   7.7584   2.8902  -0.0012
 1DX  CAK   C  C1     0  -0.245   4.5540   0.1655   2.1951
 1DX  FAK   F  F      0  -0.203   8.0444   2.4052   2.0746
 1DX  CAN   C  CR16   0  -0.261   1.8907  -1.2230   1.9331
 1DX  CAO   C  CR16   0  -0.293   2.7337  -2.0213  -0.1583
 1DX  CAP   C  CR16   0  -0.303   0.8401  -2.1197   1.8558
 1DX  CAQ   C  CR16   0  -0.262   1.6792  -2.9163  -0.2348
 1DX  CAR   C  CR16   0  -0.289  -1.3178   0.0137  -3.7528
 1DX  CAS   C  CR16   0  -0.244  -0.4594   0.6047  -1.6025
 1DX  CAT   C  CR16   0  -0.293  -0.0524  -0.4067  -4.1393
 1DX  CAU   C  CR16   0  -0.351   0.8062   0.2086  -2.0006
 1DX  CAV   C  CH2    0  -0.395  -5.0645   3.7130   0.8230
 1DX  CAW   C  CH2    0  -0.430  -3.9424   2.8648   0.2349
 1DX  CAX   C  CH2    0  -0.569  -4.5272   5.0260   1.3759
 1DX  CBB   C  CH2    0  -0.225  -4.4135   1.5193  -0.3012
 1DX  CBC   C  CH2    0  -0.278  -3.5854  -0.7246  -0.7247
 1DX  CBD   C  CH2    0  -0.312  -0.4280  -3.9287   0.6479
 1DX  CBE   C  CH2    0  -0.376  -2.8713   1.1144  -2.0925
 1DX  CBG   C  C      0   0.393  -5.5446   5.9702   2.0158
 1DX  CBH   C  C      0   0.416   2.4305  -0.7024  -3.7440
 1DX  CBI   C  C      0   0.158   3.9504  -0.1704   0.9816
 1DX  CBJ   C  CR6    0  -0.040   2.8544  -1.1567   0.9266
 1DX  CBK   C  CR6    0   0.088   0.7254  -2.9829   0.7712
 1DX  CBL   C  CR6    0   0.165  -1.5347   0.5424  -2.4866
 1DX  CBM   C  CR6    0  -0.007   1.0360  -0.2943  -3.2805
 1DX  CBN   C  CR6    0  -0.019  -3.8866  -2.7665   0.6756
 1DX  CBO   C  CR6    0   0.340  -2.8189  -3.6765   0.6121
 1DX  NBP   N  NT     0  -0.410  -3.3145   0.6981  -0.7746
 1DX  CZD   C  C1     0  -0.330   5.5822   1.0891   2.2471
 1DX  HAB   H  HCR6   0   0.277  -4.5609  -6.5967   0.5920
 1DX  HAD   H  HCR6   0   0.274  -6.0137  -2.5719   0.7431
 1DX  HAE   H  HCR6   0   0.296  -2.2522  -5.7566   0.5231
 1DX  HAG   H  H      0   0.259   5.7707   1.8224  -1.0594
 1DX  HAJ   H  H      0   0.263   3.9638   0.2100  -1.1467
 1DX  HAK   H  H      0   0.279   4.2315  -0.3133   3.1113
 1DX  HAN   H  HCR6   0   0.256   1.9263  -0.5437   2.7744
 1DX  HAO   H  HCR6   0   0.270   3.4277  -1.9714  -0.9833
 1DX  HAP   H  HCR6   0   0.228   0.0951  -2.1279   2.6418
 1DX  HAQ   H  HCR6   0   0.245   1.5955  -3.5575  -1.1026
 1DX  HAR   H  HCR6   0   0.261  -2.1416  -0.0571  -4.4539
 1DX  HAS   H  HCR6   0   0.246  -0.6174   0.9776  -0.5962
 1DX  HAT   H  HCR6   0   0.223   0.1034  -0.8107  -5.1313
 1DX  HAU   H  HCR6   0   0.233   1.6250   0.2797  -1.2991
 1DX  HAV   H  HCH2   0   0.161  -5.8143   3.9047   0.0483
 1DX  HAVA  H  HCH2   0   0.221  -5.5791   3.1508   1.6093
 1DX  HAW   H  HCH2   0   0.172  -3.4525   3.4386  -0.5576
 1DX  HAWA  H  HCH2   0   0.173  -3.1735   2.6814   0.9906
 1DX  HAX   H  HCH2   0   0.261  -3.7366   4.8160   2.1053
 1DX  HAXA  H  HCH2   0   0.246  -4.0157   5.5783   0.5801
 1DX  HBA   H  HCH2   0   0.251  -2.7056  -1.0498   1.2038
 1DX  HBAA  H  HCH2   0   0.236  -4.4447  -0.8169   1.2769
 1DX  HBB   H  HCH2   0   0.203  -4.9310   0.9979   0.5079
 1DX  HBBA  H  HCH2   0   0.190  -5.1722   1.6773  -1.0884
 1DX  HBC   H  HCH2   0   0.267  -2.7707  -1.2311  -1.2463
 1DX  HBCA  H  HCH2   0   0.216  -4.5155  -0.9920  -1.2573
 1DX  HBD   H  HCH2   0   0.192  -0.4851  -4.6032   1.5121
 1DX  HBDA  H  HCH2   0   0.279  -0.3222  -4.5431  -0.2525
 1DX  HBE   H  HCH2   0   0.229  -2.7645   2.2034  -2.0850
 1DX  HBEA  H  HCH2   0   0.198  -3.6262   0.8913  -2.8664
 1DX  HZD   H  H      0   0.253   6.0320   1.3213   3.2040
 1DX  CBA   C  CH2    0  -0.495  -3.6435  -1.2832   0.7002
 1DX  OBF   O  O2     0  -0.382  -1.5969  -3.1285   0.5773

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    1.349  0.020  1.349
 1DX  OAA  CBG   deloc     1.252  0.020  1.252
 1DX  CAB  CAC   aromatic  1.376  0.020  1.376
 1DX  CAB  CAE   aromatic  1.393  0.020  1.393
 1DX  OAB  CBH   deloc     1.254  0.020  1.254
 1DX  CAC  CAD   aromatic  1.381  0.020  1.381
 1DX  OAC  CBG   deloc     1.240  0.020  1.240
 1DX  CAD  CBN   aromatic  1.385  0.020  1.385
 1DX  OAD  CBH   deloc     1.238  0.020  1.238
 1DX  CAE  CBO   aromatic  1.393  0.020  1.393
 1DX  FAE  CAI   single    1.341  0.020  1.341
 1DX  CAG  CAH   aromatic  1.388  0.020  1.388
 1DX  CAG  CAJ   aromatic  1.387  0.020  1.387
 1DX  CAH  CAI   single    1.496  0.020  1.496
 1DX  CAH  CZD   aromatic  1.391  0.020  1.391
 1DX  CAI  FAJ   single    1.336  0.020  1.336
 1DX  CAI  FAK   single    1.342  0.020  1.342
 1DX  CAJ  CBI   aromatic  1.395  0.020  1.395
 1DX  CAK  CBI   aromatic  1.396  0.020  1.396
 1DX  CAK  CZD   aromatic  1.383  0.020  1.383
 1DX  CAN  CAP   aromatic  1.383  0.020  1.383
 1DX  CAN  CBJ   aromatic  1.395  0.020  1.395
 1DX  CAO  CAQ   aromatic  1.385  0.020  1.385
 1DX  CAO  CBJ   aromatic  1.393  0.020  1.393
 1DX  CAP  CBK   aromatic  1.391  0.020  1.391
 1DX  CAQ  CBK   aromatic  1.388  0.020  1.388
 1DX  CAR  CAT   aromatic  1.388  0.020  1.388
 1DX  CAR  CBL   aromatic  1.389  0.020  1.389
 1DX  CAS  CAU   aromatic  1.385  0.020  1.385
 1DX  CAS  CBL   aromatic  1.393  0.020  1.393
 1DX  CAT  CBM   aromatic  1.391  0.020  1.391
 1DX  CAU  CBM   aromatic  1.394  0.020  1.394
 1DX  CAV  CAW   single    1.525  0.020  1.525
 1DX  CAV  CAX   single    1.523  0.020  1.523
 1DX  CAW  CBB   single    1.523  0.020  1.523
 1DX  CAX  CBG   single    1.528  0.020  1.528
 1DX  CBA  CBC   single    1.532  0.020  1.532
 1DX  CBA  CBN   single    1.503  0.020  1.503
 1DX  CBB  NBP   single    1.451  0.020  1.451
 1DX  CBC  NBP   single    1.449  0.020  1.449
 1DX  CBD  OBF   single    1.418  0.020  1.418
 1DX  CBD  CBK   single    1.497  0.020  1.497
 1DX  CBE  CBL   single    1.506  0.020  1.506
 1DX  CBE  NBP   single    1.451  0.020  1.451
 1DX  OBF  CBO   single    1.340  0.020  1.340
 1DX  CBH  CBM   single    1.525  0.020  1.525
 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  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  120.26  3.000
 1DX  HAB   CAB  CAC  121.30  3.000
 1DX  CAE   CAB  CAC  118.43  3.000
 1DX  CAD   CAC  CAB  121.85  3.000
 1DX  CAD   CAC  FAA  118.88  3.000
 1DX  CAB   CAC  FAA  119.27  3.000
 1DX  HAD   CAD  CBN  119.44  3.000
 1DX  HAD   CAD  CAC  120.15  3.000
 1DX  CBN   CAD  CAC  120.37  3.000
 1DX  HAE   CAE  CBO  120.84  3.000
 1DX  HAE   CAE  CAB  118.65  3.000
 1DX  CBO   CAE  CAB  120.51  3.000
 1DX  HAG   CAG  CAJ  118.24  3.000
 1DX  HAG   CAG  CAH  121.53  3.000
 1DX  CAJ   CAG  CAH  120.23  3.000
 1DX  CZD   CAH  CAI  119.46  3.000
 1DX  CZD   CAH  CAG  119.54  3.000
 1DX  CAI   CAH  CAG  120.97  3.000
 1DX  FAK   CAI  FAJ  106.87  3.000
 1DX  FAK   CAI  CAH  111.87  3.000
 1DX  FAJ   CAI  CAH  112.82  3.000
 1DX  FAK   CAI  FAE  106.34  3.000
 1DX  FAJ   CAI  FAE  106.98  3.000
 1DX  CAH   CAI  FAE  111.58  3.000
 1DX  HAJ   CAJ  CBI  120.47  3.000
 1DX  HAJ   CAJ  CAG  118.78  3.000
 1DX  CBI   CAJ  CAG  120.75  3.000
 1DX  HAK   CAK  CZD  119.00  3.000
 1DX  HAK   CAK  CBI  120.02  3.000
 1DX  CZD   CAK  CBI  120.97  3.000
 1DX  HAN   CAN  CBJ  120.56  3.000
 1DX  HAN   CAN  CAP  118.39  3.000
 1DX  CBJ   CAN  CAP  121.01  3.000
 1DX  HAO   CAO  CBJ  120.74  3.000
 1DX  HAO   CAO  CAQ  118.50  3.000
 1DX  CBJ   CAO  CAQ  120.68  3.000
 1DX  HAP   CAP  CBK  120.30  3.000
 1DX  HAP   CAP  CAN  119.13  3.000
 1DX  CBK   CAP  CAN  120.56  3.000
 1DX  HAQ   CAQ  CBK  119.97  3.000
 1DX  HAQ   CAQ  CAO  119.08  3.000
 1DX  CBK   CAQ  CAO  120.94  3.000
 1DX  HAR   CAR  CBL  119.71  3.000
 1DX  HAR   CAR  CAT  119.53  3.000
 1DX  CBL   CAR  CAT  120.76  3.000
 1DX  HAS   CAS  CBL  119.44  3.000
 1DX  HAS   CAS  CAU  119.88  3.000
 1DX  CBL   CAS  CAU  120.67  3.000
 1DX  HAT   CAT  CBM  118.91  3.000
 1DX  HAT   CAT  CAR  119.96  3.000
 1DX  CBM   CAT  CAR  121.12  3.000
 1DX  HAU   CAU  CBM  119.66  3.000
 1DX  HAU   CAU  CAS  119.15  3.000
 1DX  CBM   CAU  CAS  121.18  3.000
 1DX  HAVA  CAV  HAV  106.03  3.000
 1DX  HAVA  CAV  CAX  110.35  3.000
 1DX  HAV   CAV  CAX  110.33  3.000
 1DX  HAVA  CAV  CAW  109.71  3.000
 1DX  HAV   CAV  CAW  109.17  3.000
 1DX  CAX   CAV  CAW  111.11  3.000
 1DX  HAWA  CAW  HAW  105.87  3.000
 1DX  HAWA  CAW  CBB  108.22  3.000
 1DX  HAW   CAW  CBB  110.30  3.000
 1DX  HAWA  CAW  CAV  110.13  3.000
 1DX  HAW   CAW  CAV  108.49  3.000
 1DX  CBB   CAW  CAV  113.56  3.000
 1DX  HAXA  CAX  HAX  104.08  3.000
 1DX  HAXA  CAX  CBG  107.67  3.000
 1DX  HAX   CAX  CBG  108.66  3.000
 1DX  HAXA  CAX  CAV  109.62  3.000
 1DX  HAX   CAX  CAV  109.32  3.000
 1DX  CBG   CAX  CAV  116.74  3.000
 1DX  HBBA  CBB  HBB  105.70  3.000
 1DX  HBBA  CBB  NBP  111.63  3.000
 1DX  HBB   CBB  NBP  109.28  3.000
 1DX  HBBA  CBB  CAW  109.69  3.000
 1DX  HBB   CBB  CAW  107.90  3.000
 1DX  NBP   CBB  CAW  112.36  3.000
 1DX  HBCA  CBC  HBC  106.60  3.000
 1DX  HBCA  CBC  NBP  112.24  3.000
 1DX  HBC   CBC  NBP  107.42  3.000
 1DX  HBCA  CBC  CBA  109.17  3.000
 1DX  HBC   CBC  CBA  107.67  3.000
 1DX  NBP   CBC  CBA  113.40  3.000
 1DX  HBDA  CBD  HBD  107.92  3.000
 1DX  HBDA  CBD  CBK  110.35  3.000
 1DX  HBD   CBD  CBK  111.32  3.000
 1DX  HBDA  CBD  OBF  110.81  3.000
 1DX  HBD   CBD  OBF  110.07  3.000
 1DX  CBK   CBD  OBF  106.42  3.000
 1DX  HBEA  CBE  HBE  105.83  3.000
 1DX  HBEA  CBE  NBP  111.71  3.000
 1DX  HBE   CBE  NBP  108.00  3.000
 1DX  HBEA  CBE  CBL  110.28  3.000
 1DX  HBE   CBE  CBL  107.04  3.000
 1DX  NBP   CBE  CBL  113.55  3.000
 1DX  CAX   CBG  OAC  116.83  3.000
 1DX  CAX   CBG  OAA  117.89  3.000
 1DX  OAC   CBG  OAA  125.22  3.000
 1DX  CBM   CBH  OAD  116.80  3.000
 1DX  CBM   CBH  OAB  116.74  3.000
 1DX  OAD   CBH  OAB  126.45  3.000
 1DX  CBJ   CBI  CAK  120.95  3.000
 1DX  CBJ   CBI  CAJ  120.65  3.000
 1DX  CAK   CBI  CAJ  118.40  3.000
 1DX  CBI   CBJ  CAO  120.56  3.000
 1DX  CBI   CBJ  CAN  121.20  3.000
 1DX  CAO   CBJ  CAN  118.20  3.000
 1DX  CBD   CBK  CAQ  120.02  3.000
 1DX  CBD   CBK  CAP  121.33  3.000
 1DX  CAQ   CBK  CAP  118.60  3.000
 1DX  CBE   CBL  CAS  120.11  3.000
 1DX  CBE   CBL  CAR  121.44  3.000
 1DX  CAS   CBL  CAR  118.35  3.000
 1DX  CBH   CBM  CAU  121.75  3.000
 1DX  CBH   CBM  CAT  120.40  3.000
 1DX  CAU   CBM  CAT  117.84  3.000
 1DX  CBO   CBN  CBA  121.14  3.000
 1DX  CBO   CBN  CAD  118.60  3.000
 1DX  CBA   CBN  CAD  120.24  3.000
 1DX  CBN   CBO  OBF  115.44  3.000
 1DX  CBN   CBO  CAE  120.22  3.000
 1DX  OBF   CBO  CAE  124.34  3.000
 1DX  CBE   NBP  CBC  111.71  3.000
 1DX  CBE   NBP  CBB  111.42  3.000
 1DX  CBC   NBP  CBB  113.75  3.000
 1DX  HZD   CZD  CAK  119.03  3.000
 1DX  HZD   CZD  CAH  120.86  3.000
 1DX  CAK   CZD  CAH  120.11  3.000
 1DX  HBAA  CBA  HBA  107.22  3.000
 1DX  HBAA  CBA  CBN  108.15  3.000
 1DX  HBA   CBA  CBN  110.98  3.000
 1DX  HBAA  CBA  CBC  111.31  3.000
 1DX  HBA   CBA  CBC  108.61  3.000
 1DX  CBN   CBA  CBC  110.53  3.000
 1DX  CBO   OBF  CBD  121.30  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
 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  Var_01    CAT  CBM  CBH  OAB   166.39  30.0  2
 1DX  Var_02    CBC  CBA  CBN  CAD   -89.61  30.0  1
 1DX  Var_03    CAG  CAH  CAI  FAE    97.28  30.0  2
 1DX  Var_04    OBF  CBD  CBK  CAP    61.56  30.0  2
 1DX  Var_05    NBP  CBE  CBL  CAR   135.49  30.0  2
 1DX  Var_06    CBN  CBO  OBF  CBD   173.59  30.0  2
 1DX  Var_07    CBL  CBE  NBP  CBB   165.51  30.0  2
 1DX  Var_08    NBP  CBC  CBA  CBN  -178.32  30.0  3
 1DX  Var_09    CAV  CAX  CBG  OAA     2.63  30.0  3
 1DX  Var_10    NBP  CBB  CAW  CAV  -176.24  30.0  3
 1DX  Var_11    CBG  CAX  CAV  CAW  -179.19  30.0  3
 1DX  Var_12    CBC  NBP  CBB  CAW   153.85  30.0  3
 1DX  Var_13    CBB  CAW  CAV  CAX   178.43  30.0  3
 1DX  Var_14    CBB  NBP  CBC  CBA   -70.11  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-6  OAB  0.020
 1DX  plan-6  OAD  0.020
 1DX  plan-6  CBH  0.020
 1DX  plan-6  CBM  0.020

