# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:24:01 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: {[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-5-yl]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c(OCCCn2ccc3cc(OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5ccccc5
#
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
 DRY  DRY  '{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-5-yl]oxy}acetic acid'  ligand  70  39  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DRY
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
 DRY  CAO   C  CR16  0  -0.273  -32.8766   7.6486  44.7932
 DRY  CAR   C  CR16  0  -0.245  -32.9098   7.5890  46.1765
 DRY  CAQ   C  CR16  0  -0.248  -33.4919   6.4983  46.8128
 DRY  CAP   C  CR16  0  -0.241  -34.0473   5.4725  46.0606
 DRY  CAS   C  CR16  0  -0.283  -34.0377   5.5424  44.6747
 DRY  CAT   C  CR6   0  -0.038  -33.4538   6.6325  44.0305
 DRY  CAU   C  C     0   0.363  -33.3531   6.7028  42.5470
 DRY  OBH   O  O     0  -0.398  -32.3658   7.1890  42.0271
 DRY  CAV   C  CR6   0  -0.048  -34.4617   6.1838  41.7146
 DRY  CBA   C  CR16  0  -0.352  -35.7611   6.1677  42.1591
 DRY  CAW   C  CR16  0  -0.266  -34.1905   5.7687  40.3864
 DRY  CAZ   C  CR16  0  -0.337  -35.1907   5.3383  39.5668
 DRY  CAY   C  CR66  0   0.121  -36.5473   5.3135  39.9961
 DRY  CBD   C  CR6   0  -0.027  -37.6012   4.8741  39.1552
 DRY  CBE   C  CH2   0  -0.518  -37.3213   4.4802  37.7309
 DRY  CBF   C  CH2   0  -0.425  -37.0974   5.7025  36.8349
 DRY  CBG   C  CH3   0  -0.671  -36.6756   5.3192  35.4261
 DRY  CAX   C  CR66  0   0.111  -36.8160   5.7459  41.3231
 DRY  CBB   C  CR16  0  -0.317  -38.1472   5.7414  41.7837
 DRY  CBC   C  CR16  0  -0.376  -39.1612   5.3110  40.9780
 DRY  CAE   C  CR6   0   0.360  -38.8930   4.8666  39.6609
 DRY  OAD   O  O2    0  -0.456  -39.8712   4.4234  38.8518
 DRY  CAC   C  CH2   0  -0.204  -41.1425   4.1283  39.4088
 DRY  CAB   C  CH2   0  -0.452  -41.9697   3.3447  38.4129
 DRY  CAA   C  CH2   0  -0.337  -42.5439   4.1347  37.2452
 DRY  NAM   N  NR5   0  -0.515  -41.5842   4.5766  36.2581
 DRY  CAN   C  CR15  0  -0.027  -41.1304   3.8147  35.2205
 DRY  CAF   C  CR15  0  -0.431  -40.3015   4.5472  34.4184
 DRY  CAG   C  CR56  0   0.076  -40.2353   5.8519  34.9896
 DRY  CAL   C  CR16  0  -0.465  -39.5724   7.0307  34.6169
 DRY  CAH   C  CR56  0   0.376  -41.0390   5.8281  36.1461
 DRY  CAK   C  CR16  0  -0.284  -41.1750   6.9559  36.9539
 DRY  CAJ   C  CR16  0  -0.365  -40.5170   8.1061  36.5781
 DRY  CAI   C  CR6   0   0.360  -39.7209   8.1470  35.4155
 DRY  OBI   O  O2    0  -0.477  -39.1296   9.3488  35.1723
 DRY  CBJ   C  CH2   0  -0.286  -38.2669   9.4411  34.0778
 DRY  CBK   C  C     0   0.514  -37.6981  10.8334  33.9603
 DRY  OBM   O  OH1   0  -0.574  -38.1224  11.6674  34.8887
 DRY  OBL   O  O     0  -0.448  -36.9296  11.1253  33.0790
 DRY  HBM   H  HOH1  0   0.488  -37.7235  12.5405  34.7521
 DRY  HBJ1  H  HCH2  0   0.266  -37.4211   8.7458  34.1600
 DRY  HBJ2  H  HCH2  0   0.269  -38.7713   9.2132  33.1302
 DRY  HAJ   H  HCR6  0   0.255  -40.6029   8.9995  37.1839
 DRY  HAK   H  HCR6  0   0.256  -41.7760   6.9490  37.8545
 DRY  HAN   H  HCR5  0   0.279  -41.4508   2.7892  35.1179
 DRY  HAF   H  HCR5  0   0.241  -39.8100   4.1976  33.5245
 DRY  HAL   H  HCR6  0   0.266  -38.9518   7.0287  33.7304
 DRY  HAA1  H  HCH2  0   0.272  -43.2845   3.5183  36.7342
 DRY  HAA2  H  HCH2  0   0.260  -43.0800   5.0103  37.6158
 DRY  HAB1  H  HCH2  0   0.248  -41.4048   2.4801  38.0549
 DRY  HAB2  H  HCH2  0   0.253  -42.8224   2.9442  38.9664
 DRY  HAC1  H  HCH2  0   0.243  -41.0231   3.5272  40.3162
 DRY  HAC2  H  HCH2  0   0.225  -41.6645   5.0508  39.6903
 DRY  HBC   H  HCR6  0   0.286  -40.1721   5.3228  41.3606
 DRY  HBB   H  HCR6  0   0.263  -38.3651   6.0826  42.7881
 DRY  HBA   H  HCR6  0   0.272  -36.0083   6.5052  43.1584
 DRY  HAW   H  HCR6  0   0.259  -33.1707   5.7765  40.0249
 DRY  HAZ   H  HCR6  0   0.254  -34.9349   5.0092  38.5695
 DRY  HBE1  H  HCH2  0   0.231  -36.4425   3.8298  37.6885
 DRY  HBE2  H  HCH2  0   0.258  -38.1477   3.8978  37.3251
 DRY  HBF1  H  HCH2  0   0.249  -38.0202   6.2855  36.8043
 DRY  HBF2  H  HCH2  0   0.217  -36.3373   6.3500  37.2804
 DRY  HBG1  H  HCH3  0   0.223  -36.5438   6.2032  34.8006
 DRY  HBG2  H  HCH3  0   0.217  -35.7304   4.7714  35.4317
 DRY  HBG3  H  HCH3  0   0.226  -37.4271   4.6887  34.9482
 DRY  HAS   H  HCR6  0   0.273  -34.4663   4.7322  44.0993
 DRY  HAP   H  HCR6  0   0.265  -34.4901   4.6161  46.5511
 DRY  HAQ   H  HCR6  0   0.266  -33.5098   6.4483  47.8937
 DRY  HAR   H  HCR6  0   0.264  -32.4778   8.3914  46.7600
 DRY  HAO   H  HCR6  0   0.263  -32.4165   8.4959  44.3017

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
 DRY  CAO  CAR   aromatic  1.385  0.020  1.385
 DRY  CAO  CAT   aromatic  1.395  0.020  1.395
 DRY  CAO  HAO   single    0.930  0.020  1.080
 DRY  CAR  CAQ   aromatic  1.390  0.020  1.390
 DRY  CAR  HAR   single    0.930  0.020  1.080
 DRY  CAQ  CAP   aromatic  1.388  0.020  1.388
 DRY  CAQ  HAQ   single    0.930  0.020  1.080
 DRY  CAP  CAS   aromatic  1.388  0.020  1.388
 DRY  CAP  HAP   single    0.930  0.020  1.080
 DRY  CAS  CAT   aromatic  1.394  0.020  1.394
 DRY  CAS  HAS   single    0.930  0.020  1.080
 DRY  CAT  CAU   single    1.489  0.020  1.489
 DRY  CAU  CAV   single    1.480  0.020  1.480
 DRY  CAU  OBH   double    1.217  0.020  1.217
 DRY  CAV  CBA   aromatic  1.373  0.020  1.373
 DRY  CAV  CAW   aromatic  1.418  0.020  1.418
 DRY  CBA  CAX   aromatic  1.411  0.020  1.411
 DRY  CBA  HBA   single    0.930  0.020  1.080
 DRY  CAW  HAW   single    0.930  0.020  1.080
 DRY  CAW  CAZ   aromatic  1.363  0.020  1.363
 DRY  CAZ  HAZ   single    0.930  0.020  1.080
 DRY  CAZ  CAY   aromatic  1.423  0.020  1.423
 DRY  CAY  CAX   aromatic  1.421  0.020  1.421
 DRY  CAY  CBD   aromatic  1.418  0.020  1.418
 DRY  CBD  CAE   aromatic  1.387  0.020  1.387
 DRY  CBD  CBE   single    1.504  0.020  1.504
 DRY  CBE  HBE1  single    0.970  0.020  1.090
 DRY  CBE  HBE2  single    0.970  0.020  1.090
 DRY  CBE  CBF   single    1.532  0.020  1.532
 DRY  CBF  HBF1  single    0.970  0.020  1.090
 DRY  CBF  HBF2  single    0.970  0.020  1.090
 DRY  CBF  CBG   single    1.520  0.020  1.520
 DRY  CBG  HBG1  single    0.970  0.020  1.090
 DRY  CBG  HBG2  single    0.970  0.020  1.090
 DRY  CBG  HBG3  single    0.970  0.020  1.090
 DRY  CAX  CBB   aromatic  1.409  0.020  1.409
 DRY  CBB  CBC   aromatic  1.365  0.020  1.365
 DRY  CBB  HBB   single    0.930  0.020  1.080
 DRY  CBC  CAE   aromatic  1.416  0.020  1.416
 DRY  CBC  HBC   single    0.930  0.020  1.080
 DRY  CAE  OAD   single    1.345  0.020  1.345
 DRY  OAD  CAC   single    1.419  0.020  1.419
 DRY  CAC  CAB   single    1.513  0.020  1.513
 DRY  CAC  HAC1  single    0.970  0.020  1.090
 DRY  CAC  HAC2  single    0.970  0.020  1.090
 DRY  CAB  CAA   single    1.522  0.020  1.522
 DRY  CAB  HAB1  single    0.970  0.020  1.090
 DRY  CAB  HAB2  single    0.970  0.020  1.090
 DRY  CAA  NAM   single    1.446  0.020  1.446
 DRY  CAA  HAA1  single    0.970  0.020  1.090
 DRY  CAA  HAA2  single    0.970  0.020  1.090
 DRY  NAM  CAH   aromatic  1.370  0.020  1.370
 DRY  NAM  CAN   aromatic  1.365  0.020  1.365
 DRY  CAN  HAN   single    0.930  0.020  1.080
 DRY  CAN  CAF   aromatic  1.366  0.020  1.366
 DRY  CAF  HAF   single    0.930  0.020  1.080
 DRY  CAF  CAG   aromatic  1.426  0.020  1.426
 DRY  CAG  CAH   aromatic  1.409  0.020  1.409
 DRY  CAG  CAL   aromatic  1.403  0.020  1.403
 DRY  CAL  CAI   aromatic  1.381  0.020  1.381
 DRY  CAL  HAL   single    0.930  0.020  1.080
 DRY  CAH  CAK   aromatic  1.394  0.020  1.394
 DRY  CAK  CAJ   aromatic  1.377  0.020  1.377
 DRY  CAK  HAK   single    0.930  0.020  1.080
 DRY  CAJ  CAI   aromatic  1.410  0.020  1.410
 DRY  CAJ  HAJ   single    0.930  0.020  1.080
 DRY  CAI  OBI   single    1.361  0.020  1.361
 DRY  OBI  CBJ   single    1.397  0.020  1.397
 DRY  CBJ  CBK   single    1.509  0.020  1.509
 DRY  CBJ  HBJ1  single    0.970  0.020  1.090
 DRY  CBJ  HBJ2  single    0.970  0.020  1.090
 DRY  CBK  OBM   single    1.318  0.020  1.318
 DRY  CBK  OBL   double    1.205  0.020  1.205
 DRY  OBM  HBM   single    0.850  0.020  0.980

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
 DRY  HAO   CAO  CAT   119.85  3.000
 DRY  HAO   CAO  CAR   119.83  3.000
 DRY  CAT   CAO  CAR   120.31  3.000
 DRY  HAR   CAR  CAQ   120.14  3.000
 DRY  HAR   CAR  CAO   119.81  3.000
 DRY  CAQ   CAR  CAO   120.05  3.000
 DRY  HAQ   CAQ  CAP   120.03  3.000
 DRY  HAQ   CAQ  CAR   120.02  3.000
 DRY  CAP   CAQ  CAR   119.95  3.000
 DRY  HAP   CAP  CAS   119.70  3.000
 DRY  HAP   CAP  CAQ   120.22  3.000
 DRY  CAS   CAP  CAQ   120.08  3.000
 DRY  HAS   CAS  CAT   120.37  3.000
 DRY  HAS   CAS  CAP   119.37  3.000
 DRY  CAT   CAS  CAP   120.25  3.000
 DRY  CAU   CAT  CAS   121.72  3.000
 DRY  CAU   CAT  CAO   118.83  3.000
 DRY  CAS   CAT  CAO   119.34  3.000
 DRY  CAV   CAU  OBH   120.49  3.000
 DRY  OBH   CAU  CAT   119.96  3.000
 DRY  CAV   CAU  CAT   119.55  3.000
 DRY  CAW   CAV  CBA   118.73  3.000
 DRY  CAW   CAV  CAU   119.09  3.000
 DRY  CBA   CAV  CAU   122.05  3.000
 DRY  HBA   CBA  CAX   117.99  3.000
 DRY  HBA   CBA  CAV   120.71  3.000
 DRY  CAX   CBA  CAV   121.28  3.000
 DRY  HAW   CAW  CAZ   119.54  3.000
 DRY  CAZ   CAW  CAV   121.03  3.000
 DRY  HAW   CAW  CAV   119.42  3.000
 DRY  HAZ   CAZ  CAY   119.91  3.000
 DRY  CAY   CAZ  CAW   121.58  3.000
 DRY  HAZ   CAZ  CAW   118.51  3.000
 DRY  CAX   CAY  CBD   120.49  3.000
 DRY  CBD   CAY  CAZ   122.34  3.000
 DRY  CAX   CAY  CAZ   117.17  3.000
 DRY  CAE   CBD  CBE   121.14  3.000
 DRY  CBE   CBD  CAY   120.29  3.000
 DRY  CAE   CBD  CAY   118.53  3.000
 DRY  HBE2  CBE  HBE1  106.08  3.000
 DRY  HBE2  CBE  CBF   108.63  3.000
 DRY  HBE1  CBE  CBF   109.53  3.000
 DRY  CBF   CBE  CBD   111.85  3.000
 DRY  HBE2  CBE  CBD   110.59  3.000
 DRY  HBE1  CBE  CBD   109.99  3.000
 DRY  HBF2  CBF  HBF1  106.42  3.000
 DRY  HBF2  CBF  CBG   109.51  3.000
 DRY  HBF1  CBF  CBG   110.07  3.000
 DRY  CBG   CBF  CBE   112.43  3.000
 DRY  HBF2  CBF  CBE   109.62  3.000
 DRY  HBF1  CBF  CBE   108.60  3.000
 DRY  HBG3  CBG  HBG2  107.96  3.000
 DRY  HBG3  CBG  HBG1  107.47  3.000
 DRY  HBG2  CBG  HBG1  107.75  3.000
 DRY  HBG3  CBG  CBF   111.13  3.000
 DRY  HBG2  CBG  CBF   111.21  3.000
 DRY  HBG1  CBG  CBF   111.15  3.000
 DRY  CBB   CAX  CAY   118.88  3.000
 DRY  CBB   CAX  CBA   120.92  3.000
 DRY  CAY   CAX  CBA   120.20  3.000
 DRY  HBB   CBB  CBC   119.83  3.000
 DRY  HBB   CBB  CAX   119.50  3.000
 DRY  CBC   CBB  CAX   120.67  3.000
 DRY  HBC   CBC  CAE   120.66  3.000
 DRY  HBC   CBC  CBB   118.84  3.000
 DRY  CAE   CBC  CBB   120.50  3.000
 DRY  OAD   CAE  CBC   121.70  3.000
 DRY  OAD   CAE  CBD   117.38  3.000
 DRY  CBC   CAE  CBD   120.92  3.000
 DRY  CAC   OAD  CAE   118.96  3.000
 DRY  HAC2  CAC  HAC1  107.52  3.000
 DRY  HAC2  CAC  CAB   110.14  3.000
 DRY  HAC1  CAC  CAB   108.71  3.000
 DRY  HAC2  CAC  OAD   110.62  3.000
 DRY  HAC1  CAC  OAD   109.99  3.000
 DRY  CAB   CAC  OAD   109.82  3.000
 DRY  HAB2  CAB  HAB1  106.22  3.000
 DRY  HAB2  CAB  CAA   106.52  3.000
 DRY  HAB1  CAB  CAA   110.75  3.000
 DRY  HAB2  CAB  CAC   106.44  3.000
 DRY  HAB1  CAB  CAC   110.04  3.000
 DRY  CAA   CAB  CAC   116.25  3.000
 DRY  HAA2  CAA  HAA1  106.20  3.000
 DRY  HAA2  CAA  NAM   108.22  3.000
 DRY  HAA1  CAA  NAM   107.68  3.000
 DRY  HAA2  CAA  CAB   109.94  3.000
 DRY  HAA1  CAA  CAB   108.79  3.000
 DRY  NAM   CAA  CAB   115.59  3.000
 DRY  CAH   NAM  CAN   108.40  3.000
 DRY  CAN   NAM  CAA   124.68  3.000
 DRY  CAH   NAM  CAA   126.81  3.000
 DRY  HAN   CAN  CAF   129.32  3.000
 DRY  CAF   CAN  NAM   110.40  3.000
 DRY  HAN   CAN  NAM   120.26  3.000
 DRY  HAF   CAF  CAG   127.41  3.000
 DRY  CAG   CAF  CAN   106.48  3.000
 DRY  HAF   CAF  CAN   126.10  3.000
 DRY  CAH   CAG  CAL   120.13  3.000
 DRY  CAL   CAG  CAF   133.19  3.000
 DRY  CAH   CAG  CAF   106.68  3.000
 DRY  HAL   CAL  CAI   122.48  3.000
 DRY  HAL   CAL  CAG   119.15  3.000
 DRY  CAI   CAL  CAG   118.35  3.000
 DRY  CAK   CAH  CAG   121.19  3.000
 DRY  CAK   CAH  NAM   130.77  3.000
 DRY  CAG   CAH  NAM   108.04  3.000
 DRY  HAK   CAK  CAJ   119.83  3.000
 DRY  HAK   CAK  CAH   122.08  3.000
 DRY  CAJ   CAK  CAH   118.10  3.000
 DRY  HAJ   CAJ  CAI   118.83  3.000
 DRY  HAJ   CAJ  CAK   119.90  3.000
 DRY  CAI   CAJ  CAK   121.26  3.000
 DRY  OBI   CAI  CAJ   114.73  3.000
 DRY  OBI   CAI  CAL   124.31  3.000
 DRY  CAJ   CAI  CAL   120.96  3.000
 DRY  CBJ   OBI  CAI   117.82  3.000
 DRY  HBJ2  CBJ  HBJ1  106.69  3.000
 DRY  HBJ2  CBJ  CBK   107.32  3.000
 DRY  HBJ1  CBJ  CBK   107.44  3.000
 DRY  HBJ2  CBJ  OBI   112.28  3.000
 DRY  HBJ1  CBJ  OBI   112.04  3.000
 DRY  CBK   CBJ  OBI   110.79  3.000
 DRY  OBL   CBK  OBM   124.54  3.000
 DRY  OBL   CBK  CBJ   121.40  3.000
 DRY  OBM   CBK  CBJ   114.06  3.000
 DRY  HBM   OBM  CBK   109.76  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
 DRY  CONST_01  CAP   CAQ  CAR  CAO     0.00   0.0  0
 DRY  CONST_02  CAP   CAS  CAT  CAO     0.00   0.0  0
 DRY  CONST_03  CAS   CAT  CAO  CAR     0.00   0.0  0
 DRY  CONST_04  CAS   CAP  CAQ  CAR     0.00   0.0  0
 DRY  CONST_05  CAT   CAO  CAR  CAQ     0.00   0.0  0
 DRY  CONST_06  CAT   CAS  CAP  CAQ     0.00   0.0  0
 DRY  CONST_07  CAY   CAX  CBA  CAV     0.00   0.0  0
 DRY  CONST_08  CBB   CAX  CBA  CAV   180.00   0.0  0
 DRY  CONST_09  CAY   CAZ  CAW  CAV     0.00   0.0  0
 DRY  CONST_10  CAZ   CAW  CAV  CBA     0.00   0.0  0
 DRY  CONST_11  CAZ   CAY  CAX  CBA     0.00   0.0  0
 DRY  CONST_12  CBD   CAY  CAX  CBA   180.00   0.0  0
 DRY  CONST_13  CBC   CBB  CAX  CBA   180.00   0.0  0
 DRY  CONST_14  CAX   CBA  CAV  CAW     0.00   0.0  0
 DRY  CONST_15  CAX   CAY  CAZ  CAW     0.00   0.0  0
 DRY  CONST_16  CBD   CAY  CAZ  CAW   180.00   0.0  0
 DRY  CONST_17  CBB   CAX  CAY  CAZ   180.00   0.0  0
 DRY  CONST_18  CAE   CBD  CAY  CAZ   180.00   0.0  0
 DRY  CONST_19  CBC   CBB  CAX  CAY     0.00   0.0  0
 DRY  CONST_20  CBC   CAE  CBD  CAY     0.00   0.0  0
 DRY  CONST_21  CBB   CAX  CAY  CBD     0.00   0.0  0
 DRY  CONST_22  CBB   CBC  CAE  CBD     0.00   0.0  0
 DRY  CONST_23  CAE   CBD  CAY  CAX     0.00   0.0  0
 DRY  CONST_24  CAE   CBC  CBB  CAX     0.00   0.0  0
 DRY  CONST_25  CAF   CAG  CAH  NAM     0.00   0.0  0
 DRY  CONST_26  CAL   CAG  CAH  NAM   180.00   0.0  0
 DRY  CONST_27  CAJ   CAK  CAH  NAM   180.00   0.0  0
 DRY  CONST_28  CAG   CAF  CAN  NAM     0.00   0.0  0
 DRY  CONST_29  CAG   CAH  NAM  CAN     0.00   0.0  0
 DRY  CONST_30  CAK   CAH  NAM  CAN   180.00   0.0  0
 DRY  CONST_31  CAH   CAG  CAF  CAN     0.00   0.0  0
 DRY  CONST_32  CAL   CAG  CAF  CAN   180.00   0.0  0
 DRY  CONST_33  CAH   NAM  CAN  CAF     0.00   0.0  0
 DRY  CONST_34  CAK   CAH  CAG  CAF   180.00   0.0  0
 DRY  CONST_35  CAI   CAL  CAG  CAF   180.00   0.0  0
 DRY  CONST_36  CAJ   CAK  CAH  CAG     0.00   0.0  0
 DRY  CONST_37  CAJ   CAI  CAL  CAG     0.00   0.0  0
 DRY  CONST_38  CAK   CAH  CAG  CAL     0.00   0.0  0
 DRY  CONST_39  CAK   CAJ  CAI  CAL     0.00   0.0  0
 DRY  CONST_40  CAI   CAL  CAG  CAH     0.00   0.0  0
 DRY  CONST_41  CAI   CAJ  CAK  CAH     0.00   0.0  0
 DRY  CONST_42  CAU   CAT  CAO  CAR   180.00   0.0  0
 DRY  CONST_43  CAU   CAT  CAS  CAP   180.00   0.0  0
 DRY  CONST_44  CAX   CBA  CAV  CAU   180.00   0.0  0
 DRY  CONST_45  CAZ   CAW  CAV  CAU   180.00   0.0  0
 DRY  CONST_46  CBE   CBD  CAY  CAZ     0.00   0.0  0
 DRY  CONST_47  OAD   CAE  CBD  CAY   180.00   0.0  0
 DRY  CONST_48  CAX   CAY  CBD  CBE   180.00   0.0  0
 DRY  CONST_49  CBC   CAE  CBD  CBE   180.00   0.0  0
 DRY  CONST_50  OAD   CAE  CBC  CBB   180.00   0.0  0
 DRY  CONST_51  CAG   CAH  NAM  CAA   180.00   0.0  0
 DRY  CONST_52  CAK   CAH  NAM  CAA     0.00   0.0  0
 DRY  CONST_53  CAF   CAN  NAM  CAA   180.00   0.0  0
 DRY  CONST_54  OBI   CAI  CAL  CAG   180.00   0.0  0
 DRY  CONST_55  OBI   CAI  CAJ  CAK   180.00   0.0  0
 DRY  CONST_56  HAQ   CAQ  CAR  CAO   180.00   0.0  0
 DRY  CONST_57  HAS   CAS  CAT  CAO   180.00   0.0  0
 DRY  CONST_58  HAP   CAP  CAQ  CAR   180.00   0.0  0
 DRY  CONST_59  HAO   CAO  CAR  CAQ   180.00   0.0  0
 DRY  CONST_60  HAR   CAR  CAQ  CAP   180.00   0.0  0
 DRY  CONST_61  HAZ   CAZ  CAW  CAV   180.00   0.0  0
 DRY  CONST_62  HAW   CAW  CAV  CBA   180.00   0.0  0
 DRY  CONST_63  HBB   CBB  CAX  CBA     0.00   0.0  0
 DRY  CONST_64  HBA   CBA  CAV  CAW   180.00   0.0  0
 DRY  CONST_65  HBC   CBC  CAE  CBD   180.00   0.0  0
 DRY  CONST_66  HAK   CAK  CAH  NAM     0.00   0.0  0
 DRY  CONST_67  HAF   CAF  CAN  NAM   180.00   0.0  0
 DRY  CONST_68  HAL   CAL  CAG  CAF     0.00   0.0  0
 DRY  CONST_69  HAN   CAN  CAF  CAG   180.00   0.0  0
 DRY  CONST_70  HAJ   CAJ  CAI  CAL   180.00   0.0  0
 DRY  CONST_71  HBM   OBM  CBK  CBJ   180.00   0.0  0
 DRY  Var_01    CAV   CAU  CAT  CAO  -146.37  30.0  2
 DRY  Var_02    CBA   CAV  CAU  CAT    28.37  30.0  2
 DRY  Var_03    CBF   CBE  CBD  CAY   -75.79  30.0  2
 DRY  Var_04    CAH   NAM  CAA  CAB  -100.21  30.0  2
 DRY  Var_05    CBG   CBF  CBE  CBD   174.21  30.0  3
 DRY  Var_06    CAB   CAC  OAD  CAE  -166.43  30.0  3
 DRY  Var_07    NAM   CAA  CAB  CAC    71.04  30.0  3
 DRY  Var_08    CBK   CBJ  OBI  CAI  -179.73  30.0  3
 DRY  Var_09    CAA   CAB  CAC  OAD   -74.81  30.0  3
 DRY  Var_10    OBM   CBK  CBJ  OBI    -0.25  30.0  3
 DRY  Var_11    HBG1  CBG  CBF  CBE   178.72  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
 DRY  plan-1  CAO  0.020
 DRY  plan-1  CAR  0.020
 DRY  plan-1  CAQ  0.020
 DRY  plan-1  CAP  0.020
 DRY  plan-1  CAS  0.020
 DRY  plan-1  CAT  0.020
 DRY  plan-1  CAU  0.020
 DRY  plan-1  HAS  0.020
 DRY  plan-1  HAP  0.020
 DRY  plan-1  HAQ  0.020
 DRY  plan-1  HAR  0.020
 DRY  plan-1  HAO  0.020
 DRY  plan-2  CAA  0.020
 DRY  plan-2  NAM  0.020
 DRY  plan-2  CAN  0.020
 DRY  plan-2  CAF  0.020
 DRY  plan-2  CAG  0.020
 DRY  plan-2  CAL  0.020
 DRY  plan-2  CAH  0.020
 DRY  plan-2  CAK  0.020
 DRY  plan-2  CAJ  0.020
 DRY  plan-2  CAI  0.020
 DRY  plan-2  OBI  0.020
 DRY  plan-2  HAJ  0.020
 DRY  plan-2  HAK  0.020
 DRY  plan-2  HAN  0.020
 DRY  plan-2  HAF  0.020
 DRY  plan-2  HAL  0.020
 DRY  plan-3  CAU  0.020
 DRY  plan-3  CAV  0.020
 DRY  plan-3  CBA  0.020
 DRY  plan-3  CAW  0.020
 DRY  plan-3  CAZ  0.020
 DRY  plan-3  CAY  0.020
 DRY  plan-3  CBD  0.020
 DRY  plan-3  CBE  0.020
 DRY  plan-3  CAX  0.020
 DRY  plan-3  CBB  0.020
 DRY  plan-3  CBC  0.020
 DRY  plan-3  CAE  0.020
 DRY  plan-3  OAD  0.020
 DRY  plan-3  HBC  0.020
 DRY  plan-3  HBB  0.020
 DRY  plan-3  HBA  0.020
 DRY  plan-3  HAW  0.020
 DRY  plan-3  HAZ  0.020
 DRY  plan-4  CAT  0.020
 DRY  plan-4  CAU  0.020
 DRY  plan-4  OBH  0.020
 DRY  plan-4  CAV  0.020
 DRY  plan-5  CBJ  0.020
 DRY  plan-5  CBK  0.020
 DRY  plan-5  OBM  0.020
 DRY  plan-5  OBL  0.020
 DRY  plan-5  HBM  0.020

