# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:58:36 2022
#   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  69  39  .  2022-03-18  2022-03-18
;
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  C1     0  -0.271  -32.7358   7.3281  44.9646
 DRY  CAR   C  C1     0  -0.243  -32.7449   7.1831  46.3418
 DRY  CAQ   C  C1     0  -0.247  -33.3534   6.0756  46.9213
 DRY  CAP   C  C1     0  -0.239  -33.9547   5.1164  46.1188
 DRY  CAS   C  C1     0  -0.282  -33.9660   5.2713  44.7398
 DRY  CAT   C  C      0  -0.036  -33.3606   6.3813  44.1520
 DRY  CAU   C  C      0   0.359  -33.2894   6.5452  42.6740
 DRY  OBH   O  O      0  -0.390  -32.3163   7.0666  42.1634
 DRY  CAV   C  CR6    0  -0.047  -34.4113   6.0720  41.8298
 DRY  CBA   C  CR16   0  -0.348  -35.7102   6.0761  42.2742
 DRY  CAW   C  CR16   0  -0.264  -34.1495   5.6898  40.4907
 DRY  CAZ   C  CR16   0  -0.338  -35.1584   5.3004  39.6608
 DRY  CAY   C  CR66   0   0.120  -36.5142   5.2936  40.0909
 DRY  CBD   C  CR6    0  -0.020  -37.5781   4.8953  39.2408
 DRY  CBE   C  CH2    0  -0.522  -37.3017   4.5082  37.8143
 DRY  CBF   C  CH2    0  -0.422  -37.1115   5.7319  36.9116
 DRY  CBG   C  CH3    0  -0.668  -36.6437   5.3527  35.5160
 DRY  CAX   C  CR66   0   0.110  -36.7744   5.7044  41.4260
 DRY  CBB   C  CR16   0  -0.315  -38.1063   5.7289  41.8838
 DRY  CBC   C  CR16   0  -0.373  -39.1301   5.3471  41.0664
 DRY  CAE   C  CR6    0   0.351  -38.8706   4.9191  39.7424
 DRY  OAD   O  O2     0  -0.464  -39.8622   4.5222  38.9217
 DRY  CAC   C  CH2    0  -0.198  -41.1426   4.2541  39.4762
 DRY  CAB   C  CH2    0  -0.461  -41.9910   3.4910  38.4823
 DRY  CAA   C  CH2    0  -0.331  -42.5470   4.2890  37.3112
 DRY  NAM   N  NR5    0  -0.515  -41.5742   4.6847  36.3171
 DRY  CAN   C  CR15   0  -0.030  -41.0647   3.8535  35.3614
 DRY  CAF   C  CR15   0  -0.430  -40.2381   4.5453  34.5209
 DRY  CAG   C  CR56   0   0.080  -40.2335   5.8969  34.9769
 DRY  CAL   C  CR16   0  -0.471  -39.5960   7.0610  34.5209
 DRY  CAH   C  CR56   0   0.352  -41.0725   5.9441  36.1067
 DRY  CAK   C  CR16   0  -0.295  -41.2750   7.1360  36.8022
 DRY  CAJ   C  CR16   0  -0.365  -40.6441   8.2707  36.3420
 DRY  CAI   C  CR6    0   0.362  -39.8099   8.2459  35.2016
 DRY  OBI   O  O2     0  -0.470  -39.2713   9.4370  34.8591
 DRY  CBJ   C  CH2    0  -0.326  -38.3510   9.4717  33.7899
 DRY  CBK   C  C      0   0.378  -37.8427  10.9034  33.5297
 DRY  OBM   O  OC    -1  -0.589  -38.3534  11.8381  34.1645
 DRY  OBL   O  O      0  -0.615  -36.9512  10.9562  32.6606
 DRY  HBJ1  H  HCH2   0   0.215  -37.4957   8.8146  33.9964
 DRY  HBJ2  H  HCH2   0   0.215  -38.8152   9.1005  32.8658
 DRY  HAJ   H  HCR6   0   0.248  -40.7843   9.2112  36.8604
 DRY  HAK   H  HCR6   0   0.258  -41.9035   7.1856  37.6828
 DRY  HAN   H  HCR5   0   0.277  -41.3441   2.8108  35.3443
 DRY  HAF   H  HCR5   0   0.238  -39.7046   4.1379  33.6767
 DRY  HAL   H  HCR6   0   0.258  -38.9506   7.0055  33.6549
 DRY  HAA1  H  HCH2   0   0.269  -43.3126   3.6916  36.8138
 DRY  HAA2  H  HCH2   0   0.263  -43.0498   5.1859  37.6758
 DRY  HAB1  H  HCH2   0   0.249  -41.4498   2.6098  38.1278
 DRY  HAB2  H  HCH2   0   0.253  -42.8510   3.1132  39.0408
 DRY  HAC1  H  HCH2   0   0.240  -41.0387   3.6465  40.3809
 DRY  HAC2  H  HCH2   0   0.228  -41.6409   5.1883  39.7605
 DRY  HBC   H  HCR6   0   0.285  -40.1413   5.3814  41.4465
 DRY  HBB   H  HCR6   0   0.262  -38.3154   6.0537  42.8956
 DRY  HBA   H  HCR6   0   0.271  -35.9493   6.3909  43.2830
 DRY  HAW   H  HCR6   0   0.257  -33.1303   5.6887  40.1274
 DRY  HAZ   H  HCR6   0   0.255  -34.9092   4.9931  38.6548
 DRY  HBE1  H  HCH2   0   0.235  -36.4075   3.8813  37.7656
 DRY  HBE2  H  HCH2   0   0.250  -38.1118   3.8969  37.4164
 DRY  HBF1  H  HCH2   0   0.235  -38.0570   6.2764  36.8499
 DRY  HBF2  H  HCH2   0   0.222  -36.3885   6.4146  37.3659
 DRY  HBG1  H  HCH3   0   0.226  -36.5385   6.2350  34.8839
 DRY  HBG2  H  HCH3   0   0.217  -35.6764   4.8469  35.5486
 DRY  HBG3  H  HCH3   0   0.223  -37.3552   4.6834  35.0300
 DRY  HAS   H  H      0   0.270  -34.4277   4.5104  44.1239
 DRY  HAP   H  H      0   0.263  -34.4156   4.2451  46.5650
 DRY  HAQ   H  H      0   0.264  -33.3548   5.9595  47.9974
 DRY  HAR   H  H      0   0.262  -32.2733   7.9312  46.9653
 DRY  HAO   H  H      0   0.262  -32.2556   8.1890  44.5175

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    1.482  0.020  1.482
 DRY  CAU  OBH   double    1.216  0.020  1.216
 DRY  CAV  CBA   aromatic  1.373  0.020  1.373
 DRY  CAV  CAW   aromatic  1.417  0.020  1.417
 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  1.422  0.020  1.422
 DRY  CAY  CAX   aromatic  1.421  0.020  1.421
 DRY  CAY  CBD   aromatic  1.419  0.020  1.419
 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  1.415  0.020  1.415
 DRY  CBC  HBC   single    0.930  0.020  1.080
 DRY  CAE  OAD   single    1.347  0.020  1.347
 DRY  OAD  CAC   single    1.421  0.020  1.421
 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  1.372  0.020  1.372
 DRY  NAM  CAN   aromatic  1.365  0.020  1.365
 DRY  CAN  HAN   single    0.930  0.020  1.080
 DRY  CAN  CAF   aromatic  1.367  0.020  1.367
 DRY  CAF  HAF   single    0.930  0.020  1.080
 DRY  CAF  CAG   aromatic  1.426  0.020  1.426
 DRY  CAG  CAH   aromatic  1.408  0.020  1.408
 DRY  CAG  CAL   aromatic  1.403  0.020  1.403
 DRY  CAL  CAI   aromatic  1.383  0.020  1.383
 DRY  CAL  HAL   single    0.930  0.020  1.080
 DRY  CAH  CAK   aromatic  1.395  0.020  1.395
 DRY  CAK  CAJ   aromatic  1.377  0.020  1.377
 DRY  CAK  HAK   single    0.930  0.020  1.080
 DRY  CAJ  CAI   aromatic  1.413  0.020  1.413
 DRY  CAJ  HAJ   single    0.930  0.020  1.080
 DRY  CAI  OBI   single    1.351  0.020  1.351
 DRY  OBI  CBJ   single    1.411  0.020  1.411
 DRY  CBJ  CBK   single    1.541  0.020  1.541
 DRY  CBJ  HBJ1  single    0.970  0.020  1.090
 DRY  CBJ  HBJ2  single    0.970  0.020  1.090
 DRY  CBK  OBM   deloc     1.240  0.020  1.240
 DRY  CBK  OBL   deloc     1.246  0.020  1.246

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   119.80  3.000
 DRY  CAT   CAO  CAR   120.34  3.000
 DRY  HAR   CAR  CAQ   120.09  3.000
 DRY  HAR   CAR  CAO   119.85  3.000
 DRY  CAQ   CAR  CAO   120.06  3.000
 DRY  HAQ   CAQ  CAP   120.02  3.000
 DRY  HAQ   CAQ  CAR   120.03  3.000
 DRY  CAP   CAQ  CAR   119.95  3.000
 DRY  HAP   CAP  CAS   119.75  3.000
 DRY  HAP   CAP  CAQ   120.18  3.000
 DRY  CAS   CAP  CAQ   120.07  3.000
 DRY  HAS   CAS  CAT   120.33  3.000
 DRY  HAS   CAS  CAP   119.37  3.000
 DRY  CAT   CAS  CAP   120.28  3.000
 DRY  CAU   CAT  CAS   121.80  3.000
 DRY  CAU   CAT  CAO   118.82  3.000
 DRY  CAS   CAT  CAO   119.28  3.000
 DRY  CAV   CAU  OBH   120.23  3.000
 DRY  OBH   CAU  CAT   120.14  3.000
 DRY  CAV   CAU  CAT   119.62  3.000
 DRY  CAW   CAV  CBA   118.78  3.000
 DRY  CAW   CAV  CAU   119.00  3.000
 DRY  CBA   CAV  CAU   122.07  3.000
 DRY  HBA   CBA  CAX   118.03  3.000
 DRY  HBA   CBA  CAV   120.74  3.000
 DRY  CAX   CBA  CAV   121.22  3.000
 DRY  HAW   CAW  CAZ   119.50  3.000
 DRY  CAZ   CAW  CAV   121.04  3.000
 DRY  HAW   CAW  CAV   119.44  3.000
 DRY  HAZ   CAZ  CAY   119.98  3.000
 DRY  CAY   CAZ  CAW   121.52  3.000
 DRY  HAZ   CAZ  CAW   118.50  3.000
 DRY  CAX   CAY  CBD   120.45  3.000
 DRY  CBD   CAY  CAZ   122.34  3.000
 DRY  CAX   CAY  CAZ   117.21  3.000
 DRY  CAE   CBD  CBE   121.26  3.000
 DRY  CBE   CBD  CAY   120.19  3.000
 DRY  CAE   CBD  CAY   118.51  3.000
 DRY  HBE2  CBE  HBE1  105.67  3.000
 DRY  HBE2  CBE  CBF   108.97  3.000
 DRY  HBE1  CBE  CBF   109.28  3.000
 DRY  CBF   CBE  CBD   112.09  3.000
 DRY  HBE2  CBE  CBD   110.74  3.000
 DRY  HBE1  CBE  CBD   109.89  3.000
 DRY  HBF2  CBF  HBF1  106.53  3.000
 DRY  HBF2  CBF  CBG   109.50  3.000
 DRY  HBF1  CBF  CBG   109.80  3.000
 DRY  CBG   CBF  CBE   112.33  3.000
 DRY  HBF2  CBF  CBE   109.63  3.000
 DRY  HBF1  CBF  CBE   108.89  3.000
 DRY  HBG3  CBG  HBG2  107.87  3.000
 DRY  HBG3  CBG  HBG1  107.51  3.000
 DRY  HBG2  CBG  HBG1  107.85  3.000
 DRY  HBG3  CBG  CBF   111.18  3.000
 DRY  HBG2  CBG  CBF   111.15  3.000
 DRY  HBG1  CBG  CBF   111.11  3.000
 DRY  CBB   CAX  CAY   118.92  3.000
 DRY  CBB   CAX  CBA   120.88  3.000
 DRY  CAY   CAX  CBA   120.20  3.000
 DRY  HBB   CBB  CBC   119.91  3.000
 DRY  HBB   CBB  CAX   119.44  3.000
 DRY  CBC   CBB  CAX   120.65  3.000
 DRY  HBC   CBC  CAE   120.67  3.000
 DRY  HBC   CBC  CBB   118.84  3.000
 DRY  CAE   CBC  CBB   120.49  3.000
 DRY  OAD   CAE  CBC   121.61  3.000
 DRY  OAD   CAE  CBD   117.43  3.000
 DRY  CBC   CAE  CBD   120.96  3.000
 DRY  CAC   OAD  CAE   118.77  3.000
 DRY  HAC2  CAC  HAC1  107.56  3.000
 DRY  HAC2  CAC  CAB   110.20  3.000
 DRY  HAC1  CAC  CAB   108.43  3.000
 DRY  HAC2  CAC  OAD   110.49  3.000
 DRY  HAC1  CAC  OAD   109.98  3.000
 DRY  CAB   CAC  OAD   110.12  3.000
 DRY  HAB2  CAB  HAB1  106.07  3.000
 DRY  HAB2  CAB  CAA   106.67  3.000
 DRY  HAB1  CAB  CAA   110.73  3.000
 DRY  HAB2  CAB  CAC   106.25  3.000
 DRY  HAB1  CAB  CAC   110.00  3.000
 DRY  CAA   CAB  CAC   116.46  3.000
 DRY  HAA2  CAA  HAA1  106.21  3.000
 DRY  HAA2  CAA  NAM   108.36  3.000
 DRY  HAA1  CAA  NAM   107.96  3.000
 DRY  HAA2  CAA  CAB   110.01  3.000
 DRY  HAA1  CAA  CAB   108.66  3.000
 DRY  NAM   CAA  CAB   115.25  3.000
 DRY  CAH   NAM  CAN   108.37  3.000
 DRY  CAN   NAM  CAA   124.45  3.000
 DRY  CAH   NAM  CAA   127.06  3.000
 DRY  HAN   CAN  CAF   129.47  3.000
 DRY  CAF   CAN  NAM   110.36  3.000
 DRY  HAN   CAN  NAM   120.17  3.000
 DRY  HAF   CAF  CAG   127.34  3.000
 DRY  CAG   CAF  CAN   106.56  3.000
 DRY  HAF   CAF  CAN   126.10  3.000
 DRY  CAH   CAG  CAL   120.24  3.000
 DRY  CAL   CAG  CAF   133.12  3.000
 DRY  CAH   CAG  CAF   106.64  3.000
 DRY  HAL   CAL  CAI   122.03  3.000
 DRY  HAL   CAL  CAG   119.26  3.000
 DRY  CAI   CAL  CAG   118.71  3.000
 DRY  CAK   CAH  CAG   121.01  3.000
 DRY  CAK   CAH  NAM   130.92  3.000
 DRY  CAG   CAH  NAM   108.07  3.000
 DRY  HAK   CAK  CAJ   119.98  3.000
 DRY  HAK   CAK  CAH   121.92  3.000
 DRY  CAJ   CAK  CAH   118.09  3.000
 DRY  HAJ   CAJ  CAI   118.55  3.000
 DRY  HAJ   CAJ  CAK   119.75  3.000
 DRY  CAI   CAJ  CAK   121.70  3.000
 DRY  OBI   CAI  CAJ   115.11  3.000
 DRY  OBI   CAI  CAL   124.65  3.000
 DRY  CAJ   CAI  CAL   120.23  3.000
 DRY  CBJ   OBI  CAI   118.27  3.000
 DRY  HBJ2  CBJ  HBJ1  106.56  3.000
 DRY  HBJ2  CBJ  CBK   108.13  3.000
 DRY  HBJ1  CBJ  CBK   109.31  3.000
 DRY  HBJ2  CBJ  OBI   110.70  3.000
 DRY  HBJ1  CBJ  OBI   110.53  3.000
 DRY  CBK   CBJ  OBI   111.46  3.000
 DRY  OBL   CBK  OBM   128.30  3.000
 DRY  OBL   CBK  CBJ   113.14  3.000
 DRY  OBM   CBK  CBJ   118.55  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
 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  Var_01    CAV   CAU  CAT  CAO  -148.49  30.0  2
 DRY  Var_02    CBA   CAV  CAU  CAT    31.40  30.0  2
 DRY  Var_03    CBF   CBE  CBD  CAY   -78.96  30.0  2
 DRY  Var_04    CAH   NAM  CAA  CAB  -106.80  30.0  2
 DRY  Var_05    CBG   CBF  CBE  CBD   172.08  30.0  3
 DRY  Var_06    CAB   CAC  OAD  CAE  -165.24  30.0  3
 DRY  Var_07    NAM   CAA  CAB  CAC    71.74  30.0  3
 DRY  Var_08    CBK   CBJ  OBI  CAI   179.71  30.0  3
 DRY  Var_09    CAA   CAB  CAC  OAD   -74.60  30.0  3
 DRY  Var_10    OBM   CBK  CBJ  OBI    -6.15  30.0  3
 DRY  Var_11    HBG1  CBG  CBF  CBE   178.60  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

