# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:27:09 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: 2-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)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
 DRD  DRD  '2-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid'  ligand  75  41  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DRD
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
 DRD  CAV   C  CR16   0  -0.272  -4.0254  -1.0391    3.0162
 DRD  CAY   C  CR16   0  -0.244  -4.7835   0.1146    3.1280
 DRD  CAX   C  CR16   0  -0.248  -4.7392   1.0764    2.1250
 DRD  CAW   C  CR16   0  -0.241  -3.9292   0.8839    1.0142
 DRD  CAZ   C  CR16   0  -0.281  -3.1507  -0.2600    0.9121
 DRD  CBA   C  CR6    0  -0.034  -3.1916  -1.2295    1.9136
 DRD  CBB   C  C      0   0.356  -2.4332  -2.5044    1.7966
 DRD  OBO   O  O      0  -0.396  -2.8974  -3.5326    2.2524
 DRD  CBC   C  CR6    0  -0.051  -1.1169  -2.5049    1.1132
 DRD  CBH   C  CR16   0  -0.337  -0.6971  -3.6483    0.4772
 DRD  CBD   C  CR16   0  -0.271  -0.2507  -1.3842    1.1396
 DRD  CBG   C  CR16   0  -0.338   0.9777  -1.4302    0.5457
 DRD  CBF   C  CR6    0   0.119   1.4293  -2.5906   -0.1381
 DRD  CBK   C  C      0  -0.026   2.6934  -2.6584   -0.7751
 DRD  CBL   C  CH2    0  -0.511   3.6419  -1.4912   -0.7809
 DRD  CBM   C  CH2    0  -0.418   3.4285  -0.5607   -1.9777
 DRD  CBN   C  CH3    0  -0.668   4.4276   0.5862   -1.9972
 DRD  CBE   C  CR6    0   0.105   0.5521  -3.7117   -0.1688
 DRD  CBI   C  C1     0  -0.315   0.9560  -4.8795   -0.8478
 DRD  CBJ   C  C1     0  -0.374   2.1666  -4.9385   -1.4751
 DRD  CAE   C  C      0   0.360   3.0355  -3.8232   -1.4457
 DRD  OAD   O  O2     0  -0.465   4.2308  -3.8293   -2.0598
 DRD  CAC   C  CH2    0  -0.173   4.6706  -4.9768   -2.7671
 DRD  CAB   C  CH2    0  -0.472   6.0281  -4.6445   -3.3525
 DRD  CAA   C  CH2    0  -0.344   6.6571  -5.8249   -4.0834
 DRD  NAT   N  NR5    0  -0.521   5.8683  -6.3036   -5.1972
 DRD  CAU   C  CR15   0  -0.044   5.0766  -7.4231   -5.1906
 DRD  CAM   C  CR15   0  -0.409   4.4023  -7.5281   -6.3711
 DRD  CAN   C  CR56   0  -0.071   4.7936  -6.4033   -7.1596
 DRD  CAO   C  CR56   0   0.378   5.7080  -5.6578   -6.3927
 DRD  CAR   C  CR16   0  -0.341   6.3013  -4.4843   -6.8704
 DRD  CAQ   C  CR16   0  -0.272   5.9364  -4.0854   -8.1380
 DRD  CAP   C  CR16   0  -0.407   5.0213  -4.8043   -8.9278
 DRD  CAS   C  CR6    0   0.322   4.4392  -5.9694   -8.4511
 DRD  OAF   O  O2     0  -0.484   3.5677  -6.7634   -9.0887
 DRD  CAG   C  CT     0   0.085   3.0820  -6.4743  -10.4074
 DRD  CAL   C  CH3    0  -0.671   1.9716  -7.5007  -10.6213
 DRD  CAK   C  CH3    0  -0.661   4.1786  -6.6959  -11.4410
 DRD  CAH   C  C      0   0.401   2.4218  -5.0651  -10.4632
 DRD  OAJ   O  OC    -1  -0.593   2.5456  -4.4357  -11.5303
 DRD  OAI   O  O      0  -0.597   1.7829  -4.7230   -9.4535
 DRD  HAP   H  HCR6   0   0.261   4.7915  -4.4148   -9.9087
 DRD  HAQ   H  HCR6   0   0.247   6.3665  -3.1824   -8.5521
 DRD  HAR   H  HCR6   0   0.254   7.0119  -3.9159   -6.2853
 DRD  HAU   H  HCR5   0   0.282   5.0658  -8.0734   -4.3297
 DRD  HAM   H  HCR5   0   0.242   3.7200  -8.3175   -6.6414
 DRD  HAA1  H  HCH2   0   0.274   7.6475  -5.5418   -4.4437
 DRD  HAA2  H  HCH2   0   0.269   6.8005  -6.6615   -3.3980
 DRD  HAB1  H  HCH2   0   0.248   5.9371  -3.7882   -4.0246
 DRD  HAB2  H  HCH2   0   0.254   6.7088  -4.3504   -2.5500
 DRD  HAC1  H  HCH2   0   0.227   4.7457  -5.8387   -2.0937
 DRD  HAC2  H  HCH2   0   0.231   3.9582  -5.2314   -3.5592
 DRD  HBJ   H  H      0   0.284   2.4492  -5.8456   -1.9913
 DRD  HBI   H  H      0   0.264   0.2929  -5.7354   -0.8717
 DRD  HBH   H  HCR6   0   0.262  -1.3391  -4.5206    0.4454
 DRD  HBD   H  HCR6   0   0.267  -0.5469  -0.4842    1.6626
 DRD  HBG   H  HCR6   0   0.252   1.6131  -0.5575    0.6052
 DRD  HBL1  H  HCH2   0   0.237   3.5484  -0.9159    0.1428
 DRD  HBL2  H  HCH2   0   0.248   4.6716  -1.8524   -0.7928
 DRD  HBM1  H  HCH2   0   0.227   3.5110  -1.1394   -2.9010
 DRD  HBM2  H  HCH2   0   0.221   2.4091  -0.1654   -1.9553
 DRD  HBN1  H  HCH3   0   0.219   4.3428   1.2019   -1.0998
 DRD  HBN2  H  HCH3   0   0.219   5.4523   0.2129   -2.0448
 DRD  HBN3  H  HCH3   0   0.230   4.2728   1.2364   -2.8587
 DRD  HAZ   H  HCR6   0   0.271  -2.5305  -0.4051    0.0368
 DRD  HAW   H  HCR6   0   0.266  -3.9016   1.6241    0.2258
 DRD  HAX   H  HCR6   0   0.266  -5.3377   1.9742    2.2090
 DRD  HAY   H  HCR6   0   0.264  -5.4144   0.2633    3.9945
 DRD  HAV   H  HCR6   0   0.264  -4.0701  -1.7889    3.7954
 DRD  HAL1  H  HCH3   0   0.228   1.5052  -7.3495  -11.5949
 DRD  HAL2  H  HCH3   0   0.230   2.3673  -8.5182  -10.5956
 DRD  HAL3  H  HCH3   0   0.235   1.2000  -7.4083   -9.8572
 DRD  HAK1  H  HCH3   0   0.233   4.9891  -5.9721  -11.3777
 DRD  HAK2  H  HCH3   0   0.231   3.7634  -6.6315  -12.4452
 DRD  HAK3  H  HCH3   0   0.219   4.6083  -7.6930  -11.3259

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
 DRD  CAV  CAY   aromatic  1.385  0.020  1.385
 DRD  CAV  CBA   aromatic  1.395  0.020  1.395
 DRD  CAV  HAV   single    0.930  0.020  1.080
 DRD  CAY  CAX   aromatic  1.390  0.020  1.390
 DRD  CAY  HAY   single    0.930  0.020  1.080
 DRD  CAX  CAW   aromatic  1.388  0.020  1.388
 DRD  CAX  HAX   single    0.930  0.020  1.080
 DRD  CAW  CAZ   aromatic  1.387  0.020  1.387
 DRD  CAW  HAW   single    0.930  0.020  1.080
 DRD  CAZ  CBA   aromatic  1.395  0.020  1.395
 DRD  CAZ  HAZ   single    0.930  0.020  1.080
 DRD  CBA  CBB   single    1.488  0.020  1.488
 DRD  CBB  CBC   single    1.483  0.020  1.483
 DRD  CBB  OBO   double    1.217  0.020  1.217
 DRD  CBC  CBH   aromatic  1.374  0.020  1.374
 DRD  CBC  CBD   aromatic  1.417  0.020  1.417
 DRD  CBH  CBE   aromatic  1.408  0.020  1.408
 DRD  CBH  HBH   single    0.930  0.020  1.080
 DRD  CBD  HBD   single    0.930  0.020  1.080
 DRD  CBD  CBG   aromatic  1.365  0.020  1.365
 DRD  CBG  HBG   single    0.930  0.020  1.080
 DRD  CBG  CBF   aromatic  1.421  0.020  1.421
 DRD  CBF  CBE   aromatic  1.424  0.020  1.424
 DRD  CBF  CBK   aromatic  1.417  0.020  1.417
 DRD  CBK  CAE   aromatic  1.387  0.020  1.387
 DRD  CBK  CBL   single    1.504  0.020  1.504
 DRD  CBL  HBL1  single    0.970  0.020  1.090
 DRD  CBL  HBL2  single    0.970  0.020  1.090
 DRD  CBL  CBM   single    1.531  0.020  1.531
 DRD  CBM  HBM1  single    0.970  0.020  1.090
 DRD  CBM  HBM2  single    0.970  0.020  1.090
 DRD  CBM  CBN   single    1.521  0.020  1.521
 DRD  CBN  HBN1  single    0.970  0.020  1.090
 DRD  CBN  HBN2  single    0.970  0.020  1.090
 DRD  CBN  HBN3  single    0.970  0.020  1.090
 DRD  CBE  CBI   aromatic  1.410  0.020  1.410
 DRD  CBI  CBJ   aromatic  1.365  0.020  1.365
 DRD  CBI  HBI   single    0.930  0.020  1.080
 DRD  CBJ  CAE   aromatic  1.414  0.020  1.414
 DRD  CBJ  HBJ   single    0.930  0.020  1.080
 DRD  CAE  OAD   single    1.344  0.020  1.344
 DRD  OAD  CAC   single    1.418  0.020  1.418
 DRD  CAC  CAB   single    1.515  0.020  1.515
 DRD  CAC  HAC1  single    0.970  0.020  1.090
 DRD  CAC  HAC2  single    0.970  0.020  1.090
 DRD  CAB  CAA   single    1.524  0.020  1.524
 DRD  CAB  HAB1  single    0.970  0.020  1.090
 DRD  CAB  HAB2  single    0.970  0.020  1.090
 DRD  CAA  NAT   single    1.446  0.020  1.446
 DRD  CAA  HAA1  single    0.970  0.020  1.090
 DRD  CAA  HAA2  single    0.970  0.020  1.090
 DRD  NAT  CAO   aromatic  1.368  0.020  1.368
 DRD  NAT  CAU   aromatic  1.371  0.020  1.371
 DRD  CAU  HAU   single    0.930  0.020  1.080
 DRD  CAU  CAM   aromatic  1.364  0.020  1.364
 DRD  CAM  HAM   single    0.930  0.020  1.080
 DRD  CAM  CAN   aromatic  1.428  0.020  1.428
 DRD  CAN  CAS   aromatic  1.408  0.020  1.408
 DRD  CAN  CAO   aromatic  1.407  0.020  1.407
 DRD  CAO  CAR   aromatic  1.399  0.020  1.399
 DRD  CAR  CAQ   aromatic  1.378  0.020  1.378
 DRD  CAR  HAR   single    0.930  0.020  1.080
 DRD  CAQ  CAP   aromatic  1.406  0.020  1.406
 DRD  CAQ  HAQ   single    0.930  0.020  1.080
 DRD  CAP  CAS   aromatic  1.387  0.020  1.387
 DRD  CAP  HAP   single    0.930  0.020  1.080
 DRD  CAS  OAF   single    1.340  0.020  1.340
 DRD  OAF  CAG   single    1.435  0.020  1.435
 DRD  CAG  CAH   single    1.557  0.020  1.557
 DRD  CAG  CAL   single    1.527  0.020  1.527
 DRD  CAG  CAK   single    1.523  0.020  1.523
 DRD  CAL  HAL1  single    0.970  0.020  1.090
 DRD  CAL  HAL2  single    0.970  0.020  1.090
 DRD  CAL  HAL3  single    0.970  0.020  1.090
 DRD  CAK  HAK1  single    0.970  0.020  1.090
 DRD  CAK  HAK2  single    0.970  0.020  1.090
 DRD  CAK  HAK3  single    0.970  0.020  1.090
 DRD  CAH  OAJ   deloc     1.245  0.020  1.245
 DRD  CAH  OAI   deloc     1.243  0.020  1.243

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
 DRD  HAV   CAV  CBA   119.93  3.000
 DRD  HAV   CAV  CAY   119.76  3.000
 DRD  CBA   CAV  CAY   120.30  3.000
 DRD  HAY   CAY  CAX   120.08  3.000
 DRD  HAY   CAY  CAV   119.88  3.000
 DRD  CAX   CAY  CAV   120.04  3.000
 DRD  HAX   CAX  CAW   119.99  3.000
 DRD  HAX   CAX  CAY   120.02  3.000
 DRD  CAW   CAX  CAY   119.99  3.000
 DRD  HAW   CAW  CAZ   119.75  3.000
 DRD  HAW   CAW  CAX   120.21  3.000
 DRD  CAZ   CAW  CAX   120.04  3.000
 DRD  HAZ   CAZ  CBA   120.29  3.000
 DRD  HAZ   CAZ  CAW   119.44  3.000
 DRD  CBA   CAZ  CAW   120.26  3.000
 DRD  CBB   CBA  CAZ   121.61  3.000
 DRD  CBB   CBA  CAV   118.92  3.000
 DRD  CAZ   CBA  CAV   119.35  3.000
 DRD  CBC   CBB  OBO   120.72  3.000
 DRD  OBO   CBB  CBA   120.01  3.000
 DRD  CBC   CBB  CBA   119.27  3.000
 DRD  CBD   CBC  CBH   118.69  3.000
 DRD  CBD   CBC  CBB   122.26  3.000
 DRD  CBH   CBC  CBB   118.99  3.000
 DRD  HBH   CBH  CBE   118.43  3.000
 DRD  HBH   CBH  CBC   120.16  3.000
 DRD  CBE   CBH  CBC   121.40  3.000
 DRD  HBD   CBD  CBG   118.99  3.000
 DRD  CBG   CBD  CBC   121.02  3.000
 DRD  HBD   CBD  CBC   119.97  3.000
 DRD  HBG   CBG  CBF   119.94  3.000
 DRD  CBF   CBG  CBD   121.54  3.000
 DRD  HBG   CBG  CBD   118.53  3.000
 DRD  CBE   CBF  CBK   120.15  3.000
 DRD  CBK   CBF  CBG   122.62  3.000
 DRD  CBE   CBF  CBG   117.24  3.000
 DRD  CAE   CBK  CBL   119.62  3.000
 DRD  CBL   CBK  CBF   121.82  3.000
 DRD  CAE   CBK  CBF   118.53  3.000
 DRD  HBL2  CBL  HBL1  105.33  3.000
 DRD  HBL2  CBL  CBM   108.92  3.000
 DRD  HBL1  CBL  CBM   109.21  3.000
 DRD  CBM   CBL  CBK   112.76  3.000
 DRD  HBL2  CBL  CBK   109.77  3.000
 DRD  HBL1  CBL  CBK   110.58  3.000
 DRD  HBM2  CBM  HBM1  106.21  3.000
 DRD  HBM2  CBM  CBN   109.88  3.000
 DRD  HBM1  CBM  CBN   109.81  3.000
 DRD  CBN   CBM  CBL   112.13  3.000
 DRD  HBM2  CBM  CBL   109.48  3.000
 DRD  HBM1  CBM  CBL   109.15  3.000
 DRD  HBN3  CBN  HBN2  107.62  3.000
 DRD  HBN3  CBN  HBN1  107.59  3.000
 DRD  HBN2  CBN  HBN1  107.56  3.000
 DRD  HBN3  CBN  CBM   111.50  3.000
 DRD  HBN2  CBN  CBM   111.05  3.000
 DRD  HBN1  CBN  CBM   111.33  3.000
 DRD  CBI   CBE  CBF   119.08  3.000
 DRD  CBI   CBE  CBH   120.83  3.000
 DRD  CBF   CBE  CBH   120.09  3.000
 DRD  HBI   CBI  CBJ   119.93  3.000
 DRD  HBI   CBI  CBE   119.32  3.000
 DRD  CBJ   CBI  CBE   120.75  3.000
 DRD  HBJ   CBJ  CAE   120.73  3.000
 DRD  HBJ   CBJ  CBI   119.18  3.000
 DRD  CAE   CBJ  CBI   120.09  3.000
 DRD  OAD   CAE  CBJ   122.24  3.000
 DRD  OAD   CAE  CBK   116.37  3.000
 DRD  CBJ   CAE  CBK   121.39  3.000
 DRD  CAC   OAD  CAE   120.50  3.000
 DRD  HAC2  CAC  HAC1  107.82  3.000
 DRD  HAC2  CAC  CAB   110.75  3.000
 DRD  HAC1  CAC  CAB   110.39  3.000
 DRD  HAC2  CAC  OAD   110.31  3.000
 DRD  HAC1  CAC  OAD   110.55  3.000
 DRD  CAB   CAC  OAD   107.04  3.000
 DRD  HAB2  CAB  HAB1  107.03  3.000
 DRD  HAB2  CAB  CAA   107.67  3.000
 DRD  HAB1  CAB  CAA   110.27  3.000
 DRD  HAB2  CAB  CAC   109.47  3.000
 DRD  HAB1  CAB  CAC   109.57  3.000
 DRD  CAA   CAB  CAC   112.65  3.000
 DRD  HAA2  CAA  HAA1  106.68  3.000
 DRD  HAA2  CAA  NAT   107.56  3.000
 DRD  HAA1  CAA  NAT   109.06  3.000
 DRD  HAA2  CAA  CAB   110.29  3.000
 DRD  HAA1  CAA  CAB   109.38  3.000
 DRD  NAT   CAA  CAB   113.61  3.000
 DRD  CAO   NAT  CAU   108.77  3.000
 DRD  CAU   NAT  CAA   125.55  3.000
 DRD  CAO   NAT  CAA   125.49  3.000
 DRD  HAU   CAU  CAM   129.75  3.000
 DRD  CAM   CAU  NAT   110.14  3.000
 DRD  HAU   CAU  NAT   120.11  3.000
 DRD  HAM   CAM  CAN   127.71  3.000
 DRD  CAN   CAM  CAU   106.37  3.000
 DRD  HAM   CAM  CAU   125.91  3.000
 DRD  CAS   CAN  CAO   120.02  3.000
 DRD  CAO   CAN  CAM   107.12  3.000
 DRD  CAS   CAN  CAM   132.86  3.000
 DRD  CAR   CAO  CAN   122.27  3.000
 DRD  CAR   CAO  NAT   130.13  3.000
 DRD  CAN   CAO  NAT   107.60  3.000
 DRD  HAR   CAR  CAQ   121.29  3.000
 DRD  HAR   CAR  CAO   122.32  3.000
 DRD  CAQ   CAR  CAO   116.39  3.000
 DRD  HAQ   CAQ  CAP   118.04  3.000
 DRD  HAQ   CAQ  CAR   119.21  3.000
 DRD  CAP   CAQ  CAR   122.75  3.000
 DRD  HAP   CAP  CAS   121.72  3.000
 DRD  HAP   CAP  CAQ   117.65  3.000
 DRD  CAS   CAP  CAQ   120.63  3.000
 DRD  OAF   CAS  CAP   127.38  3.000
 DRD  OAF   CAS  CAN   114.68  3.000
 DRD  CAP   CAS  CAN   117.94  3.000
 DRD  CAG   OAF  CAS   122.55  3.000
 DRD  CAH   CAG  CAK   114.37  3.000
 DRD  CAK   CAG  CAL   109.31  3.000
 DRD  CAH   CAG  CAL   107.16  3.000
 DRD  CAK   CAG  OAF   110.53  3.000
 DRD  CAL   CAG  OAF   103.85  3.000
 DRD  CAH   CAG  OAF   111.03  3.000
 DRD  HAL3  CAL  HAL2  108.61  3.000
 DRD  HAL3  CAL  HAL1  108.15  3.000
 DRD  HAL2  CAL  HAL1  107.78  3.000
 DRD  HAL3  CAL  CAG   111.07  3.000
 DRD  HAL2  CAL  CAG   111.07  3.000
 DRD  HAL1  CAL  CAG   110.05  3.000
 DRD  HAK3  CAK  HAK2  107.55  3.000
 DRD  HAK3  CAK  HAK1  107.95  3.000
 DRD  HAK2  CAK  HAK1  107.36  3.000
 DRD  HAK3  CAK  CAG   110.16  3.000
 DRD  HAK2  CAK  CAG   110.04  3.000
 DRD  HAK1  CAK  CAG   113.57  3.000
 DRD  OAI   CAH  OAJ   127.46  3.000
 DRD  OAI   CAH  CAG   115.97  3.000
 DRD  OAJ   CAH  CAG   116.49  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
 DRD  CONST_01  CAW   CAX  CAY  CAV     0.00   0.0  0
 DRD  CONST_02  CAW   CAZ  CBA  CAV     0.00   0.0  0
 DRD  CONST_03  CAZ   CBA  CAV  CAY     0.00   0.0  0
 DRD  CONST_04  CAZ   CAW  CAX  CAY     0.00   0.0  0
 DRD  CONST_05  CBA   CAV  CAY  CAX     0.00   0.0  0
 DRD  CONST_06  CBA   CAZ  CAW  CAX     0.00   0.0  0
 DRD  CONST_07  CBF   CBE  CBH  CBC     0.00   0.0  0
 DRD  CONST_08  CBI   CBE  CBH  CBC   180.00   0.0  0
 DRD  CONST_09  CBF   CBG  CBD  CBC     0.00   0.0  0
 DRD  CONST_10  CBG   CBD  CBC  CBH     0.00   0.0  0
 DRD  CONST_11  CBG   CBF  CBE  CBH     0.00   0.0  0
 DRD  CONST_12  CBK   CBF  CBE  CBH   180.00   0.0  0
 DRD  CONST_13  CBJ   CBI  CBE  CBH   180.00   0.0  0
 DRD  CONST_14  CBE   CBH  CBC  CBD     0.00   0.0  0
 DRD  CONST_15  CBE   CBF  CBG  CBD     0.00   0.0  0
 DRD  CONST_16  CBK   CBF  CBG  CBD   180.00   0.0  0
 DRD  CONST_17  CBI   CBE  CBF  CBG   180.00   0.0  0
 DRD  CONST_18  CAE   CBK  CBF  CBG   180.00   0.0  0
 DRD  CONST_19  CBJ   CBI  CBE  CBF     0.00   0.0  0
 DRD  CONST_20  CBJ   CAE  CBK  CBF     0.00   0.0  0
 DRD  CONST_21  CBI   CBE  CBF  CBK     0.00   0.0  0
 DRD  CONST_22  CBI   CBJ  CAE  CBK     0.00   0.0  0
 DRD  CONST_23  CAE   CBK  CBF  CBE     0.00   0.0  0
 DRD  CONST_24  CAE   CBJ  CBI  CBE     0.00   0.0  0
 DRD  CONST_25  CAM   CAN  CAO  NAT     0.00   0.0  0
 DRD  CONST_26  CAS   CAN  CAO  NAT   180.00   0.0  0
 DRD  CONST_27  CAQ   CAR  CAO  NAT   180.00   0.0  0
 DRD  CONST_28  CAN   CAM  CAU  NAT     0.00   0.0  0
 DRD  CONST_29  CAN   CAO  NAT  CAU     0.00   0.0  0
 DRD  CONST_30  CAR   CAO  NAT  CAU   180.00   0.0  0
 DRD  CONST_31  CAS   CAN  CAM  CAU   180.00   0.0  0
 DRD  CONST_32  CAO   CAN  CAM  CAU     0.00   0.0  0
 DRD  CONST_33  CAO   NAT  CAU  CAM     0.00   0.0  0
 DRD  CONST_34  CAP   CAS  CAN  CAM   180.00   0.0  0
 DRD  CONST_35  CAR   CAO  CAN  CAM   180.00   0.0  0
 DRD  CONST_36  CAQ   CAP  CAS  CAN     0.00   0.0  0
 DRD  CONST_37  CAQ   CAR  CAO  CAN     0.00   0.0  0
 DRD  CONST_38  CAP   CAS  CAN  CAO     0.00   0.0  0
 DRD  CONST_39  CAP   CAQ  CAR  CAO     0.00   0.0  0
 DRD  CONST_40  CAS   CAN  CAO  CAR     0.00   0.0  0
 DRD  CONST_41  CAS   CAP  CAQ  CAR     0.00   0.0  0
 DRD  CONST_42  CBB   CBA  CAV  CAY   180.00   0.0  0
 DRD  CONST_43  CBB   CBA  CAZ  CAW   180.00   0.0  0
 DRD  CONST_44  CBE   CBH  CBC  CBB   180.00   0.0  0
 DRD  CONST_45  CBG   CBD  CBC  CBB   180.00   0.0  0
 DRD  CONST_46  CBL   CBK  CBF  CBG     0.00   0.0  0
 DRD  CONST_47  OAD   CAE  CBK  CBF   180.00   0.0  0
 DRD  CONST_48  CBE   CBF  CBK  CBL   180.00   0.0  0
 DRD  CONST_49  CBJ   CAE  CBK  CBL   180.00   0.0  0
 DRD  CONST_50  OAD   CAE  CBJ  CBI   180.00   0.0  0
 DRD  CONST_51  CAN   CAO  NAT  CAA   180.00   0.0  0
 DRD  CONST_52  CAR   CAO  NAT  CAA     0.00   0.0  0
 DRD  CONST_53  CAM   CAU  NAT  CAA   180.00   0.0  0
 DRD  CONST_54  OAF   CAS  CAN  CAM     0.00   0.0  0
 DRD  CONST_55  OAF   CAS  CAN  CAO   180.00   0.0  0
 DRD  CONST_56  OAF   CAS  CAP  CAQ   180.00   0.0  0
 DRD  CONST_57  HAX   CAX  CAY  CAV   180.00   0.0  0
 DRD  CONST_58  HAZ   CAZ  CBA  CAV   180.00   0.0  0
 DRD  CONST_59  HAW   CAW  CAX  CAY   180.00   0.0  0
 DRD  CONST_60  HAV   CAV  CAY  CAX   180.00   0.0  0
 DRD  CONST_61  HAY   CAY  CAX  CAW   180.00   0.0  0
 DRD  CONST_62  HBG   CBG  CBD  CBC   180.00   0.0  0
 DRD  CONST_63  HBD   CBD  CBC  CBH   180.00   0.0  0
 DRD  CONST_64  HBI   CBI  CBE  CBH     0.00   0.0  0
 DRD  CONST_65  HBH   CBH  CBC  CBD   180.00   0.0  0
 DRD  CONST_66  HBJ   CBJ  CAE  CBK   180.00   0.0  0
 DRD  CONST_67  HAR   CAR  CAO  NAT     0.00   0.0  0
 DRD  CONST_68  HAM   CAM  CAU  NAT   180.00   0.0  0
 DRD  CONST_69  HAU   CAU  CAM  CAN   180.00   0.0  0
 DRD  CONST_70  HAP   CAP  CAS  CAN   180.00   0.0  0
 DRD  CONST_71  HAQ   CAQ  CAR  CAO   180.00   0.0  0
 DRD  Var_01    CBC   CBB  CBA  CAV  -149.52  30.0  2
 DRD  Var_02    CBH   CBC  CBB  CBA  -151.12  30.0  2
 DRD  Var_03    CBM   CBL  CBK  CBF   -89.57  30.0  2
 DRD  Var_04    CAO   NAT  CAA  CAB    72.25  30.0  2
 DRD  Var_05    CBN   CBM  CBL  CBK  -177.92  30.0  3
 DRD  Var_06    CAB   CAC  OAD  CAE   178.99  30.0  3
 DRD  Var_07    NAT   CAA  CAB  CAC    60.38  30.0  3
 DRD  Var_08    CAH   CAG  OAF  CAS   -56.31  30.0  3
 DRD  Var_09    CAA   CAB  CAC  OAD   176.93  30.0  3
 DRD  Var_10    OAJ   CAH  CAG  OAF   146.41  30.0  3
 DRD  Var_11    HBN1  CBN  CBM  CBL   -60.41  30.0  3
 DRD  Var_12    HAL1  CAL  CAG  OAF   178.21  30.0  3
 DRD  Var_13    HAK1  CAK  CAG  OAF   -68.70  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
 DRD  plan-1  CAV  0.020
 DRD  plan-1  CAY  0.020
 DRD  plan-1  CAX  0.020
 DRD  plan-1  CAW  0.020
 DRD  plan-1  CAZ  0.020
 DRD  plan-1  CBA  0.020
 DRD  plan-1  CBB  0.020
 DRD  plan-1  HAZ  0.020
 DRD  plan-1  HAW  0.020
 DRD  plan-1  HAX  0.020
 DRD  plan-1  HAY  0.020
 DRD  plan-1  HAV  0.020
 DRD  plan-2  CAA  0.020
 DRD  plan-2  NAT  0.020
 DRD  plan-2  CAU  0.020
 DRD  plan-2  CAM  0.020
 DRD  plan-2  CAN  0.020
 DRD  plan-2  CAO  0.020
 DRD  plan-2  CAR  0.020
 DRD  plan-2  CAQ  0.020
 DRD  plan-2  CAP  0.020
 DRD  plan-2  CAS  0.020
 DRD  plan-2  OAF  0.020
 DRD  plan-2  HAP  0.020
 DRD  plan-2  HAQ  0.020
 DRD  plan-2  HAR  0.020
 DRD  plan-2  HAU  0.020
 DRD  plan-2  HAM  0.020
 DRD  plan-3  CBB  0.020
 DRD  plan-3  CBC  0.020
 DRD  plan-3  CBH  0.020
 DRD  plan-3  CBD  0.020
 DRD  plan-3  CBG  0.020
 DRD  plan-3  CBF  0.020
 DRD  plan-3  CBK  0.020
 DRD  plan-3  CBL  0.020
 DRD  plan-3  CBE  0.020
 DRD  plan-3  CBI  0.020
 DRD  plan-3  CBJ  0.020
 DRD  plan-3  CAE  0.020
 DRD  plan-3  OAD  0.020
 DRD  plan-3  HBJ  0.020
 DRD  plan-3  HBI  0.020
 DRD  plan-3  HBH  0.020
 DRD  plan-3  HBD  0.020
 DRD  plan-3  HBG  0.020
 DRD  plan-4  CBA  0.020
 DRD  plan-4  CBB  0.020
 DRD  plan-4  OBO  0.020
 DRD  plan-4  CBC  0.020
 DRD  plan-5  CAG  0.020
 DRD  plan-5  CAH  0.020
 DRD  plan-5  OAJ  0.020
 DRD  plan-5  OAI  0.020

