# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:31:49 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
#
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
 IFA  IFA  'methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate'  ligand  39  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IFA
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
 IFA  FAF   F  F     0  -0.299  -2.7475   2.5654  -1.6052
 IFA  CAT   C  CR6   0   0.542  -2.0444   3.2611  -0.7029
 IFA  CAJ   C  CR16  0  -0.553  -2.2188   4.6303  -0.6676
 IFA  CAS   C  CR6   0   0.538  -1.4713   5.3441   0.2489
 IFA  FAE   F  F     0  -0.306  -1.6266   6.6720   0.3033
 IFA  CAH   C  CR16  0  -0.411  -0.5760   4.7339   1.1052
 IFA  CAI   C  CR16  0  -0.264  -0.4376   3.3569   1.0367
 IFA  CAY   C  CR6   0  -0.158  -1.1676   2.5825   0.1350
 IFA  CAW   C  CR6   0   0.105  -0.9850   1.1196   0.0681
 IFA  CAL   C  CR16  0  -0.351   0.2895   0.5802   0.0003
 IFA  CAK   C  CR16  0  -0.258  -2.0734   0.2436   0.1048
 IFA  CAU   C  CR6   0  -0.340  -1.8752  -1.1199   0.0625
 IFA  IAG   I  I     0   0.079  -3.5214  -2.4170   0.1170
 IFA  CAV   C  CR6   0   0.435  -0.5915  -1.6732  -0.0166
 IFA  OAD   O  OH1   0  -0.610  -0.4571  -2.9862  -0.0723
 IFA  CAX   C  CR6   0  -0.164   0.5124  -0.7945  -0.0288
 IFA  CAR   C  C     0   0.649   1.8704  -1.3954  -0.0862
 IFA  OAC   O  O     0  -0.544   2.0019  -2.6236  -0.2152
 IFA  NAO   N  NH1   0  -0.672   2.9352  -0.6044   0.0094
 IFA  CAM   C  CH2   0  -0.237   4.2868  -1.1322  -0.0169
 IFA  CAN   C  CH2   0  -0.637   5.2746   0.0186  -0.0038
 IFA  CAQ   C  C     0   0.610   6.7005  -0.4616  -0.0299
 IFA  OAB   O  O     0  -0.449   7.0382  -1.6184  -0.0484
 IFA  OAP   O  O2    0  -0.453   7.5502   0.5538  -0.0290
 IFA  CAA   C  CH3   0  -0.425   8.9455   0.2493  -0.0483
 IFA  HAJ   H  HCR6  0   0.306  -2.9086   5.1225  -1.3407
 IFA  HAH   H  HCR6  0   0.288  -0.0074   5.3159   1.8172
 IFA  HAI   H  HCR6  0   0.281   0.2489   2.8650   1.7138
 IFA  HAL   H  HCR6  0   0.266   1.1214   1.2710  -0.0487
 IFA  HAK   H  HCR6  0   0.283  -3.0782   0.6350   0.1893
 IFA  HOAD  H  HOH1  0   0.486   0.5238  -3.1618  -0.1531
 IFA  HNAO  H  HNH1  0   0.425   2.8197   0.3799   0.1814
 IFA  HAM1  H  HCH2  0   0.256   4.4471  -1.7852   0.8436
 IFA  HAM2  H  HCH2  0   0.257   4.4212  -1.7388  -0.9133
 IFA  HAN1  H  HCH2  0   0.296   5.1123   0.6776  -0.8618
 IFA  HAN2  H  HCH2  0   0.294   5.1373   0.6390   0.8873
 IFA  HAA1  H  HCH3  0   0.240   9.2203  -0.3046  -0.9457
 IFA  HAA2  H  HCH3  0   0.253   9.4585   1.2065  -0.0455
 IFA  HAA3  H  HCH3  0   0.240   9.2414  -0.3207   0.8322

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
 IFA  FAF  CAT   single    1.339  0.020  1.339
 IFA  CAT  CAJ   aromatic  1.381  0.020  1.381
 IFA  CAT  CAY   aromatic  1.390  0.020  1.390
 IFA  CAJ  CAS   aromatic  1.381  0.020  1.381
 IFA  CAJ  HAJ   single    0.930  0.020  1.080
 IFA  CAS  FAE   single    1.338  0.020  1.338
 IFA  CAS  CAH   aromatic  1.381  0.020  1.381
 IFA  CAH  CAI   aromatic  1.386  0.020  1.386
 IFA  CAH  HAH   single    0.930  0.020  1.080
 IFA  CAI  CAY   aromatic  1.395  0.020  1.395
 IFA  CAI  HAI   single    0.930  0.020  1.080
 IFA  CAY  CAW   single    1.476  0.020  1.476
 IFA  CAW  CAL   aromatic  1.386  0.020  1.386
 IFA  CAW  CAK   aromatic  1.398  0.020  1.398
 IFA  CAL  CAX   aromatic  1.393  0.020  1.393
 IFA  CAL  HAL   single    0.930  0.020  1.080
 IFA  CAK  CAU   aromatic  1.378  0.020  1.378
 IFA  CAK  HAK   single    0.930  0.020  1.080
 IFA  CAU  IAG   single    2.097  0.020  2.097
 IFA  CAU  CAV   aromatic  1.400  0.020  1.400
 IFA  CAV  CAX   aromatic  1.411  0.020  1.411
 IFA  CAV  OAD   single    1.321  0.020  1.321
 IFA  OAD  HOAD  single    0.850  0.020  0.980
 IFA  CAX  CAR   single    1.486  0.020  1.486
 IFA  CAR  OAC   double    1.242  0.020  1.242
 IFA  CAR  NAO   single    1.330  0.020  1.330
 IFA  NAO  CAM   single    1.451  0.020  1.451
 IFA  NAO  HNAO  single    0.860  0.020  1.020
 IFA  CAM  CAN   single    1.517  0.020  1.517
 IFA  CAM  HAM1  single    0.970  0.020  1.090
 IFA  CAM  HAM2  single    0.970  0.020  1.090
 IFA  CAN  CAQ   single    1.505  0.020  1.505
 IFA  CAN  HAN1  single    0.970  0.020  1.090
 IFA  CAN  HAN2  single    0.970  0.020  1.090
 IFA  CAQ  OAP   single    1.324  0.020  1.324
 IFA  CAQ  OAB   double    1.205  0.020  1.205
 IFA  OAP  CAA   single    1.428  0.020  1.428
 IFA  CAA  HAA1  single    0.970  0.020  1.090
 IFA  CAA  HAA2  single    0.970  0.020  1.090
 IFA  CAA  HAA3  single    0.970  0.020  1.090

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
 IFA  CAY   CAT  CAJ   123.26  3.000
 IFA  CAY   CAT  FAF   118.94  3.000
 IFA  CAJ   CAT  FAF   117.79  3.000
 IFA  HAJ   CAJ  CAS   121.51  3.000
 IFA  HAJ   CAJ  CAT   121.04  3.000
 IFA  CAS   CAJ  CAT   117.45  3.000
 IFA  CAH   CAS  FAE   119.24  3.000
 IFA  CAH   CAS  CAJ   122.27  3.000
 IFA  FAE   CAS  CAJ   118.49  3.000
 IFA  HAH   CAH  CAI   121.00  3.000
 IFA  HAH   CAH  CAS   120.76  3.000
 IFA  CAI   CAH  CAS   118.24  3.000
 IFA  HAI   CAI  CAY   118.94  3.000
 IFA  HAI   CAI  CAH   118.95  3.000
 IFA  CAY   CAI  CAH   122.10  3.000
 IFA  CAW   CAY  CAI   120.99  3.000
 IFA  CAW   CAY  CAT   122.33  3.000
 IFA  CAI   CAY  CAT   116.67  3.000
 IFA  CAK   CAW  CAL   118.27  3.000
 IFA  CAK   CAW  CAY   121.59  3.000
 IFA  CAL   CAW  CAY   120.12  3.000
 IFA  HAL   CAL  CAX   120.39  3.000
 IFA  HAL   CAL  CAW   117.44  3.000
 IFA  CAX   CAL  CAW   122.17  3.000
 IFA  HAK   CAK  CAU   119.60  3.000
 IFA  HAK   CAK  CAW   119.91  3.000
 IFA  CAU   CAK  CAW   120.47  3.000
 IFA  CAV   CAU  IAG   118.48  3.000
 IFA  CAV   CAU  CAK   121.64  3.000
 IFA  IAG   CAU  CAK   119.88  3.000
 IFA  CAX   CAV  OAD   122.62  3.000
 IFA  OAD   CAV  CAU   119.24  3.000
 IFA  CAX   CAV  CAU   118.14  3.000
 IFA  HOAD  OAD  CAV   106.13  3.000
 IFA  CAR   CAX  CAV   117.61  3.000
 IFA  CAR   CAX  CAL   123.10  3.000
 IFA  CAV   CAX  CAL   119.29  3.000
 IFA  NAO   CAR  OAC   120.73  3.000
 IFA  NAO   CAR  CAX   119.23  3.000
 IFA  OAC   CAR  CAX   120.04  3.000
 IFA  HNAO  NAO  CAM   117.77  3.000
 IFA  HNAO  NAO  CAR   120.17  3.000
 IFA  CAM   NAO  CAR   121.87  3.000
 IFA  HAM2  CAM  HAM1  107.28  3.000
 IFA  HAM2  CAM  CAN   110.41  3.000
 IFA  HAM1  CAM  CAN   110.57  3.000
 IFA  HAM2  CAM  NAO   109.39  3.000
 IFA  HAM1  CAM  NAO   109.88  3.000
 IFA  CAN   CAM  NAO   109.30  3.000
 IFA  HAN2  CAN  HAN1  106.17  3.000
 IFA  HAN2  CAN  CAQ   108.30  3.000
 IFA  HAN1  CAN  CAQ   108.61  3.000
 IFA  HAN2  CAN  CAM   110.82  3.000
 IFA  HAN1  CAN  CAM   110.71  3.000
 IFA  CAQ   CAN  CAM   112.02  3.000
 IFA  OAP   CAQ  OAB   123.79  3.000
 IFA  OAB   CAQ  CAN   124.89  3.000
 IFA  OAP   CAQ  CAN   111.31  3.000
 IFA  CAA   OAP  CAQ   117.61  3.000
 IFA  HAA3  CAA  HAA2  109.31  3.000
 IFA  HAA3  CAA  HAA1  109.34  3.000
 IFA  HAA2  CAA  HAA1  109.33  3.000
 IFA  HAA3  CAA  OAP   111.46  3.000
 IFA  HAA2  CAA  OAP   105.87  3.000
 IFA  HAA1  CAA  OAP   111.46  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
 IFA  CONST_01  CAH   CAS  CAJ  CAT     0.00   0.0  0
 IFA  CONST_02  CAH   CAI  CAY  CAT     0.00   0.0  0
 IFA  CONST_05  CAI   CAY  CAT  CAJ     0.00   0.0  0
 IFA  CONST_06  CAW   CAY  CAT  CAJ   180.00   0.0  0
 IFA  CONST_07  CAI   CAH  CAS  CAJ     0.00   0.0  0
 IFA  CONST_08  CAY   CAT  CAJ  CAS     0.00   0.0  0
 IFA  CONST_09  CAY   CAI  CAH  CAS     0.00   0.0  0
 IFA  CONST_10  CAW   CAY  CAI  CAH   180.00   0.0  0
 IFA  CONST_13  CAX   CAL  CAW  CAY   180.00   0.0  0
 IFA  CONST_14  CAU   CAK  CAW  CAY   180.00   0.0  0
 IFA  CONST_15  CAV   CAX  CAL  CAW     0.00   0.0  0
 IFA  CONST_16  CAV   CAU  CAK  CAW     0.00   0.0  0
 IFA  CONST_17  CAU   CAK  CAW  CAL     0.00   0.0  0
 IFA  CONST_18  CAU   CAV  CAX  CAL     0.00   0.0  0
 IFA  CONST_19  CAX   CAL  CAW  CAK     0.00   0.0  0
 IFA  CONST_20  CAX   CAV  CAU  CAK     0.00   0.0  0
 IFA  CONST_21  CAS   CAJ  CAT  FAF   180.00   0.0  0
 IFA  CONST_22  CAI   CAY  CAT  FAF   180.00   0.0  0
 IFA  CONST_23  CAW   CAY  CAT  FAF     0.00   0.0  0
 IFA  CONST_24  FAE   CAS  CAJ  CAT   180.00   0.0  0
 IFA  CONST_25  CAI   CAH  CAS  FAE   180.00   0.0  0
 IFA  CONST_26  CAR   CAX  CAL  CAW   180.00   0.0  0
 IFA  CONST_27  IAG   CAU  CAK  CAW   180.00   0.0  0
 IFA  CONST_28  OAD   CAV  CAX  CAL   180.00   0.0  0
 IFA  CONST_29  OAD   CAV  CAU  CAK   180.00   0.0  0
 IFA  CONST_30  CAR   CAX  CAV  CAU   180.00   0.0  0
 IFA  CONST_31  CAX   CAV  CAU  IAG   180.00   0.0  0
 IFA  CONST_32  HAI   CAI  CAY  CAT   180.00   0.0  0
 IFA  CONST_33  HAH   CAH  CAS  CAJ   180.00   0.0  0
 IFA  CONST_34  HAJ   CAJ  CAS  CAH   180.00   0.0  0
 IFA  CONST_35  HAL   CAL  CAW  CAY     0.00   0.0  0
 IFA  CONST_36  HAK   CAK  CAW  CAY     0.00   0.0  0
 IFA  CONST_37  CAM   NAO  CAR  CAX   180.00   0.0  0
 IFA  CONST_38  HNAO  NAO  CAR  CAX     0.00   0.0  0
 IFA  CONST_39  CAM   NAO  CAR  OAC     0.00   0.0  0
 IFA  Var_01    OAC   CAR  CAX  CAL  -174.38  30.0  2
 IFA  Var_02    CAN   CAM  NAO  CAR   175.39  30.0  3
 IFA  Var_03    CAQ   CAN  CAM  NAO  -180.00  30.0  3
 IFA  Var_04    OAP   CAQ  CAN  CAM   179.49  30.0  3
 IFA  Var_05    HAA1  CAA  OAP  CAQ    61.15  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
 IFA  plan-1  FAF   0.020
 IFA  plan-1  CAT   0.020
 IFA  plan-1  CAJ   0.020
 IFA  plan-1  CAS   0.020
 IFA  plan-1  FAE   0.020
 IFA  plan-1  CAH   0.020
 IFA  plan-1  CAI   0.020
 IFA  plan-1  CAY   0.020
 IFA  plan-1  CAW   0.020
 IFA  plan-1  HAJ   0.020
 IFA  plan-1  HAH   0.020
 IFA  plan-1  HAI   0.020
 IFA  plan-2  CAY   0.020
 IFA  plan-2  CAW   0.020
 IFA  plan-2  CAL   0.020
 IFA  plan-2  CAK   0.020
 IFA  plan-2  CAU   0.020
 IFA  plan-2  IAG   0.020
 IFA  plan-2  CAV   0.020
 IFA  plan-2  OAD   0.020
 IFA  plan-2  CAX   0.020
 IFA  plan-2  CAR   0.020
 IFA  plan-2  HAL   0.020
 IFA  plan-2  HAK   0.020
 IFA  plan-3  CAX   0.020
 IFA  plan-3  CAR   0.020
 IFA  plan-3  OAC   0.020
 IFA  plan-3  NAO   0.020
 IFA  plan-3  CAM   0.020
 IFA  plan-3  HNAO  0.020
 IFA  plan-4  CAN   0.020
 IFA  plan-4  CAQ   0.020
 IFA  plan-4  OAB   0.020
 IFA  plan-4  OAP   0.020

