# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:39:41 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: {2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-indol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)OCc3oc4ccccc4c3
#
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
 FG4  FG4  '{2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-indol-1-yl}acetic acid'  ligand  45  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FG4
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
 FG4  C     C  C     0   0.548   0.4323  -1.1464  -0.0218
 FG4  N     N  NR5   0  -0.582  -1.4936   0.2802  -0.5159
 FG4  O     O  O     0  -0.425   0.1744  -1.1621   1.1508
 FG4  CA    C  CH2   0  -0.462  -0.4407  -0.5129  -1.0836
 FG4  CAA   C  CH3   0  -0.436  -7.4585  -1.8679   0.0488
 FG4  OAC   O  O     0  -0.439  -0.2649   3.5707   0.3893
 FG4  CAE   C  CR16  0  -0.261   6.2922  -1.8854  -0.4779
 FG4  CAF   C  CR16  0  -0.269   5.7408  -2.1892   0.7739
 FG4  CAG   C  CR16  0  -0.387  -4.7185  -1.5426  -0.4839
 FG4  CAH   C  CR16  0  -0.340   5.8441  -0.8052  -1.2182
 FG4  CAI   C  CR16  0  -0.347   4.7246  -1.4219   1.3225
 FG4  CAJ   C  CR16  0  -0.300  -3.3696  -1.3743  -0.7245
 FG4  CAK   C  CR16  0  -0.445  -4.9185   0.6915   0.4327
 FG4  CAL   C  CR15  0  -0.397   4.0809   1.1312  -1.1201
 FG4  CAM   C  CR15  0  -0.394  -2.6681   1.9626   0.4105
 FG4  CAN   C  CH2   0  -0.271   2.1411   2.4245  -0.0197
 FG4  OAQ   O  O2    0  -0.469   0.8909   1.7284  -0.1301
 FG4  OAR   O  O     0  -0.456   3.3153   0.5235   0.8991
 FG4  CAU   C  CR6   0   0.383  -5.4972  -0.5172   0.0938
 FG4  CAV   C  CR5   0   0.346   3.1990   1.4000  -0.1362
 FG4  CAW   C  CR5   0   0.216  -1.4286   1.5660  -0.0172
 FG4  CAX   C  CR56  0   0.078   4.8206  -0.0203  -0.6861
 FG4  CAY   C  CR56  0   0.087  -3.5533   0.8765   0.1920
 FG4  CAZ   C  CR56  0   0.344   4.2921  -0.3468   0.5652
 FG4  CBA   C  CR56  0   0.361  -2.7856  -0.1572  -0.3820
 FG4  OXT   O  OH1   0  -0.587   1.4943  -1.7177  -0.5696
 FG4  HA    H  HCH2  0   0.319   0.1610   0.0621  -1.7852
 FG4  HAA   H  HCH2  0   0.321  -0.8888  -1.3151  -1.6737
 FG4  HAAA  H  HCH3  0   0.258  -8.5004  -1.7505   0.3376
 FG4  HAAB  H  HCH3  0   0.226  -7.4177  -2.1057  -1.0176
 FG4  HAAC  H  HCH3  0   0.226  -7.0330  -2.7033   0.6117
 FG4  HAF   H  HCR6  0   0.263   6.1163  -3.0405   1.3260
 FG4  HAG   H  HCR6  0   0.283  -5.1667  -2.4891  -0.7529
 FG4  HAH   H  HCR6  0   0.260   6.2729  -0.5792  -2.1857
 FG4  HAI   H  HCR6  0   0.276   4.2975  -1.6506   2.2900
 FG4  HAJ   H  HCR6  0   0.275  -2.8045  -2.1858  -1.1634
 FG4  HAK   H  HCR6  0   0.258  -5.5148   1.4790   0.8771
 FG4  HAL   H  HCR5  0   0.273   4.1818   1.6748  -2.0459
 FG4  HAM   H  HCR5  0   0.266  -2.9063   2.9194   0.8467
 FG4  HAN   H  HCH2  0   0.276   2.2447   3.1528  -0.8247
 FG4  HANA  H  HCH2  0   0.274   2.1944   2.9515   0.9353
 FG4  HOXT  H  HOH1  0   0.481   2.0205  -2.1716   0.1054
 FG4  OAP   O  O2    0  -0.480  -6.8198  -0.6446   0.3474
 FG4  CAT   C  C     0   0.591  -0.2281   2.4010   0.0960
 FG4  HAE   H  HCR6  0   0.259   7.0832  -2.5103  -0.8711

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
 FG4  CA   C     single    1.514  0.020  1.514
 FG4  C    O     double    1.201  0.020  1.201
 FG4  C    OXT   single    1.325  0.020  1.325
 FG4  CBA  N     aromatic  1.371  0.020  1.371
 FG4  N    CA    single    1.435  0.020  1.435
 FG4  N    CAW   aromatic  1.381  0.020  1.381
 FG4  CA   HA    single    0.970  0.020  1.090
 FG4  CA   HAA   single    0.970  0.020  1.090
 FG4  OAP  CAA   single    1.412  0.020  1.412
 FG4  CAA  HAAA  single    0.970  0.020  1.090
 FG4  CAA  HAAB  single    0.970  0.020  1.090
 FG4  CAA  HAAC  single    0.970  0.020  1.090
 FG4  CAT  OAC   double    1.206  0.020  1.206
 FG4  CAH  CAE   aromatic  1.384  0.020  1.384
 FG4  CAF  CAE   aromatic  1.401  0.020  1.401
 FG4  CAE  HAE   single    0.930  0.020  1.080
 FG4  CAI  CAF   aromatic  1.386  0.020  1.386
 FG4  CAF  HAF   single    0.930  0.020  1.080
 FG4  CAG  CAU   aromatic  1.411  0.020  1.411
 FG4  CAG  CAJ   aromatic  1.381  0.020  1.381
 FG4  CAG  HAG   single    0.930  0.020  1.080
 FG4  CAX  CAH   aromatic  1.395  0.020  1.395
 FG4  CAH  HAH   single    0.930  0.020  1.080
 FG4  CAZ  CAI   aromatic  1.384  0.020  1.384
 FG4  CAI  HAI   single    0.930  0.020  1.080
 FG4  CAJ  CBA   aromatic  1.393  0.020  1.393
 FG4  CAJ  HAJ   single    0.930  0.020  1.080
 FG4  CAU  CAK   aromatic  1.382  0.020  1.382
 FG4  CAK  CAY   aromatic  1.399  0.020  1.399
 FG4  CAK  HAK   single    0.930  0.020  1.080
 FG4  CAV  CAL   aromatic  1.348  0.020  1.348
 FG4  CAL  CAX   aromatic  1.436  0.020  1.436
 FG4  CAL  HAL   single    0.930  0.020  1.080
 FG4  CAY  CAM   aromatic  1.418  0.020  1.418
 FG4  CAM  CAW   aromatic  1.370  0.020  1.370
 FG4  CAM  HAM   single    0.930  0.020  1.080
 FG4  OAQ  CAN   single    1.435  0.020  1.435
 FG4  CAN  CAV   single    1.477  0.020  1.477
 FG4  CAN  HAN   single    0.970  0.020  1.090
 FG4  CAN  HANA  single    0.970  0.020  1.090
 FG4  OAP  CAU   single    1.353  0.020  1.353
 FG4  CAT  OAQ   single    1.325  0.020  1.325
 FG4  CAV  OAR   aromatic  1.362  0.020  1.362
 FG4  OAR  CAZ   aromatic  1.350  0.020  1.350
 FG4  CAW  CAT   single    1.467  0.020  1.467
 FG4  CAZ  CAX   aromatic  1.397  0.020  1.397
 FG4  CBA  CAY   aromatic  1.410  0.020  1.410
 FG4  OXT  HOXT  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
 FG4  OXT   C    CA    110.66  3.000
 FG4  OXT   C    O     124.78  3.000
 FG4  CA    C    O     124.52  3.000
 FG4  CBA   N    CAW   107.83  3.000
 FG4  CAW   N    CA    128.54  3.000
 FG4  CBA   N    CA    123.63  3.000
 FG4  HAA   CA   HA    105.46  3.000
 FG4  HAA   CA   N     108.58  3.000
 FG4  HA    CA   N     111.63  3.000
 FG4  HAA   CA   C     107.96  3.000
 FG4  HA    CA   C     110.76  3.000
 FG4  N     CA   C     112.14  3.000
 FG4  HAAC  CAA  HAAB  108.75  3.000
 FG4  HAAC  CAA  HAAA  108.58  3.000
 FG4  HAAB  CAA  HAAA  108.56  3.000
 FG4  HAAC  CAA  OAP   112.15  3.000
 FG4  HAAB  CAA  OAP   112.20  3.000
 FG4  HAAA  CAA  OAP   106.47  3.000
 FG4  HAE   CAE  CAH   119.54  3.000
 FG4  HAE   CAE  CAF   119.15  3.000
 FG4  CAH   CAE  CAF   121.31  3.000
 FG4  HAF   CAF  CAI   119.20  3.000
 FG4  HAF   CAF  CAE   119.33  3.000
 FG4  CAI   CAF  CAE   121.46  3.000
 FG4  HAG   CAG  CAU   120.61  3.000
 FG4  HAG   CAG  CAJ   117.93  3.000
 FG4  CAU   CAG  CAJ   121.47  3.000
 FG4  HAH   CAH  CAX   120.94  3.000
 FG4  HAH   CAH  CAE   120.86  3.000
 FG4  CAX   CAH  CAE   118.20  3.000
 FG4  HAI   CAI  CAZ   122.00  3.000
 FG4  HAI   CAI  CAF   121.75  3.000
 FG4  CAZ   CAI  CAF   116.25  3.000
 FG4  HAJ   CAJ  CBA   122.43  3.000
 FG4  HAJ   CAJ  CAG   119.32  3.000
 FG4  CBA   CAJ  CAG   118.25  3.000
 FG4  HAK   CAK  CAY   120.79  3.000
 FG4  HAK   CAK  CAU   120.38  3.000
 FG4  CAY   CAK  CAU   118.83  3.000
 FG4  HAL   CAL  CAX   128.00  3.000
 FG4  HAL   CAL  CAV   125.96  3.000
 FG4  CAX   CAL  CAV   106.04  3.000
 FG4  HAM   CAM  CAY   127.17  3.000
 FG4  HAM   CAM  CAW   125.67  3.000
 FG4  CAY   CAM  CAW   107.15  3.000
 FG4  HANA  CAN  HAN   108.58  3.000
 FG4  HANA  CAN  CAV   111.64  3.000
 FG4  HAN   CAN  CAV   109.69  3.000
 FG4  HANA  CAN  OAQ   110.11  3.000
 FG4  HAN   CAN  OAQ   110.48  3.000
 FG4  CAV   CAN  OAQ   106.34  3.000
 FG4  CAT   OAQ  CAN   118.45  3.000
 FG4  CAZ   OAR  CAV   106.78  3.000
 FG4  OAP   CAU  CAK   116.47  3.000
 FG4  OAP   CAU  CAG   123.22  3.000
 FG4  CAK   CAU  CAG   120.31  3.000
 FG4  OAR   CAV  CAN   116.59  3.000
 FG4  OAR   CAV  CAL   111.76  3.000
 FG4  CAN   CAV  CAL   131.62  3.000
 FG4  CAT   CAW  CAM   123.48  3.000
 FG4  CAT   CAW  N     126.62  3.000
 FG4  CAM   CAW  N     109.87  3.000
 FG4  CAZ   CAX  CAL   105.26  3.000
 FG4  CAZ   CAX  CAH   119.18  3.000
 FG4  CAL   CAX  CAH   135.55  3.000
 FG4  CBA   CAY  CAM   106.52  3.000
 FG4  CBA   CAY  CAK   120.31  3.000
 FG4  CAM   CAY  CAK   133.17  3.000
 FG4  CAX   CAZ  OAR   110.16  3.000
 FG4  CAX   CAZ  CAI   123.59  3.000
 FG4  OAR   CAZ  CAI   126.25  3.000
 FG4  CAY   CBA  CAJ   120.84  3.000
 FG4  CAY   CBA  N     108.61  3.000
 FG4  CAJ   CBA  N     130.55  3.000
 FG4  HOXT  OXT  C     110.45  3.000
 FG4  CAU   OAP  CAA   118.96  3.000
 FG4  CAW   CAT  OAQ   112.90  3.000
 FG4  CAW   CAT  OAC   123.08  3.000
 FG4  OAQ   CAT  OAC   124.01  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
 FG4  CONST_01  CAG   CAJ  CBA  N     180.00   0.0  0
 FG4  CONST_02  CAK   CAY  CBA  N     180.00   0.0  0
 FG4  CONST_03  CAM   CAY  CBA  N       0.00   0.0  0
 FG4  CONST_04  CAY   CAM  CAW  N       0.00   0.0  0
 FG4  CONST_05  CAL   CAX  CAH  CAE   180.00   0.0  0
 FG4  CONST_06  CAZ   CAX  CAH  CAE     0.00   0.0  0
 FG4  CONST_07  CAZ   CAI  CAF  CAE     0.00   0.0  0
 FG4  CONST_08  CAX   CAH  CAE  CAF     0.00   0.0  0
 FG4  CONST_09  OAR   CAZ  CAI  CAF   180.00   0.0  0
 FG4  CONST_10  CAX   CAZ  CAI  CAF     0.00   0.0  0
 FG4  CONST_11  CAY   CAK  CAU  CAG     0.00   0.0  0
 FG4  CONST_12  CAY   CBA  CAJ  CAG     0.00   0.0  0
 FG4  CONST_13  CAI   CAF  CAE  CAH     0.00   0.0  0
 FG4  CONST_14  CAV   CAL  CAX  CAH   180.00   0.0  0
 FG4  CONST_15  CAI   CAZ  CAX  CAH     0.00   0.0  0
 FG4  CONST_16  OAR   CAZ  CAX  CAH   180.00   0.0  0
 FG4  CONST_17  CAV   OAR  CAZ  CAI   180.00   0.0  0
 FG4  CONST_18  CAL   CAX  CAZ  CAI   180.00   0.0  0
 FG4  CONST_19  CAK   CAU  CAG  CAJ     0.00   0.0  0
 FG4  CONST_20  CAW   N    CBA  CAJ   180.00   0.0  0
 FG4  CONST_21  CAK   CAY  CBA  CAJ     0.00   0.0  0
 FG4  CONST_22  CAM   CAY  CBA  CAJ   180.00   0.0  0
 FG4  CONST_23  CAW   CAM  CAY  CAK   180.00   0.0  0
 FG4  CONST_24  CAZ   OAR  CAV  CAL     0.00   0.0  0
 FG4  CONST_25  OAR   CAZ  CAX  CAL     0.00   0.0  0
 FG4  CONST_26  CAU   CAK  CAY  CAM   180.00   0.0  0
 FG4  CONST_27  CBA   N    CAW  CAM     0.00   0.0  0
 FG4  CONST_28  CAX   CAL  CAV  OAR     0.00   0.0  0
 FG4  CONST_29  CBA   CAJ  CAG  CAU     0.00   0.0  0
 FG4  CONST_30  CBA   CAY  CAK  CAU     0.00   0.0  0
 FG4  CONST_31  CAZ   CAX  CAL  CAV     0.00   0.0  0
 FG4  CONST_32  CAX   CAZ  OAR  CAV     0.00   0.0  0
 FG4  CONST_33  CAY   CBA  N    CAW     0.00   0.0  0
 FG4  CONST_34  CBA   CAY  CAM  CAW     0.00   0.0  0
 FG4  CONST_35  CAJ   CBA  N    CA      0.00   0.0  0
 FG4  CONST_36  CAY   CBA  N    CA    180.00   0.0  0
 FG4  CONST_37  CAM   CAW  N    CA    180.00   0.0  0
 FG4  CONST_38  OAP   CAU  CAG  CAJ   180.00   0.0  0
 FG4  CONST_39  CAX   CAL  CAV  CAN   180.00   0.0  0
 FG4  CONST_40  CAZ   OAR  CAV  CAN   180.00   0.0  0
 FG4  CONST_41  CAY   CAK  CAU  OAP   180.00   0.0  0
 FG4  CONST_42  CBA   N    CAW  CAT   180.00   0.0  0
 FG4  CONST_43  CAY   CAM  CAW  CAT   180.00   0.0  0
 FG4  CONST_44  HAJ   CAJ  CBA  N       0.00   0.0  0
 FG4  CONST_45  HAM   CAM  CAW  N     180.00   0.0  0
 FG4  CONST_46  HAI   CAI  CAF  CAE   180.00   0.0  0
 FG4  CONST_47  HAH   CAH  CAE  CAF   180.00   0.0  0
 FG4  CONST_48  HAK   CAK  CAU  CAG   180.00   0.0  0
 FG4  CONST_49  HAF   CAF  CAE  CAH   180.00   0.0  0
 FG4  CONST_50  HAL   CAL  CAX  CAH     0.00   0.0  0
 FG4  CONST_51  HAE   CAE  CAF  CAI   180.00   0.0  0
 FG4  CONST_52  HAG   CAG  CAU  CAK   180.00   0.0  0
 FG4  CONST_53  HOXT  OXT  C    O       0.00   0.0  0
 FG4  Var_01    CBA   N    CA   C     -99.92  30.0  2
 FG4  Var_02    OAC   CAT  CAW  N     170.72  30.0  2
 FG4  Var_03    CAG   CAU  OAP  CAA     1.31  30.0  2
 FG4  Var_04    OAQ   CAN  CAV  CAL   108.70  30.0  2
 FG4  Var_05    O     C    CA   N      10.57  30.0  3
 FG4  Var_06    CAW   CAT  OAQ  CAN  -178.58  30.0  1
 FG4  Var_07    CAV   CAN  OAQ  CAT   172.35  30.0  3
 FG4  Var_08    HAAA  CAA  OAP  CAU   179.49  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
 FG4  plan-1  CAE   0.020
 FG4  plan-1  CAF   0.020
 FG4  plan-1  CAH   0.020
 FG4  plan-1  CAI   0.020
 FG4  plan-1  CAL   0.020
 FG4  plan-1  CAN   0.020
 FG4  plan-1  OAR   0.020
 FG4  plan-1  CAV   0.020
 FG4  plan-1  CAX   0.020
 FG4  plan-1  CAZ   0.020
 FG4  plan-1  HAF   0.020
 FG4  plan-1  HAH   0.020
 FG4  plan-1  HAI   0.020
 FG4  plan-1  HAL   0.020
 FG4  plan-1  HAE   0.020
 FG4  plan-2  N     0.020
 FG4  plan-2  CA    0.020
 FG4  plan-2  CAG   0.020
 FG4  plan-2  CAJ   0.020
 FG4  plan-2  CAK   0.020
 FG4  plan-2  CAM   0.020
 FG4  plan-2  CAU   0.020
 FG4  plan-2  CAW   0.020
 FG4  plan-2  CAY   0.020
 FG4  plan-2  CBA   0.020
 FG4  plan-2  HAG   0.020
 FG4  plan-2  HAJ   0.020
 FG4  plan-2  HAK   0.020
 FG4  plan-2  HAM   0.020
 FG4  plan-2  OAP   0.020
 FG4  plan-2  CAT   0.020
 FG4  plan-3  C     0.020
 FG4  plan-3  O     0.020
 FG4  plan-3  CA    0.020
 FG4  plan-3  OXT   0.020
 FG4  plan-3  HOXT  0.020
 FG4  plan-4  OAC   0.020
 FG4  plan-4  OAQ   0.020
 FG4  plan-4  CAW   0.020
 FG4  plan-4  CAT   0.020

