# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:19:24 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (3R)-4,4-difluoro-3-[(4-methoxyphenyl)sulfonyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F
#
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
 8MR  8MR  '(3R)-4,4-difluoro-3-[(4-methoxyphenyl)sulfonyl]butanoic acid'  ligand  30  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MR
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
 8MR  CAI   C  CH3    0  -0.442  -0.4409   6.1280   1.1687
 8MR  OAH   O  O2     0  -0.458  -1.4060   5.7104   0.2178
 8MR  CAG   C  CR6    0   0.407  -1.6979   4.4109   0.1204
 8MR  CAQ   C  CR16   0  -0.372  -1.1049   3.4132   0.8971
 8MR  CAP   C  CR16   0  -0.205  -1.4840   2.0927   0.7265
 8MR  CAF   C  CR16   0  -0.333  -2.6662   4.0648  -0.8289
 8MR  CAE   C  CR16   0  -0.219  -3.0391   2.7481  -0.9968
 8MR  CAO   C  CR6    0  -0.209  -2.4434   1.7596  -0.2185
 8MR  SAN   S  S      0   1.218  -2.9290   0.0719  -0.3943
 8MR  OAS   O  OS     0  -0.660  -2.8597  -0.5572   0.9230
 8MR  OAD   O  OS     0  -0.659  -4.1961   0.0366  -1.1220
 8MR  CAM   C  CH1    0  -0.551  -1.6154  -0.6249  -1.4450
 8MR  CAB   C  CH1    0   0.558  -1.6116  -2.1410  -1.3624
 8MR  FA    F  F      0  -0.343  -2.8790  -2.6311  -1.4786
 8MR  FB    F  F      0  -0.336  -1.1353  -2.5741  -0.1668
 8MR  CAL   C  CH2    0  -0.607  -1.7571  -0.1308  -2.8765
 8MR  CAK   C  C      0   0.438  -0.5064  -0.3898  -3.7520
 8MR  OAR   O  O      0  -0.595   0.4990  -0.8628  -3.1895
 8MR  OAJ   O  OC    -1  -0.605  -0.6280  -0.0804  -4.9493
 8MR  HAI1  H  HCH3   0   0.266  -0.3711   7.2086   1.0788
 8MR  HAI2  H  HCH3   0   0.237   0.5399   5.6916   0.9675
 8MR  HAI3  H  HCH3   0   0.236  -0.7415   5.8762   2.1880
 8MR  HAQ   H  HCR6   0   0.295  -0.3552   3.6426   1.6412
 8MR  HAP   H  HCR6   0   0.288  -1.0215   1.3334   1.3435
 8MR  HAF   H  HCR6   0   0.280  -3.1254   4.8392  -1.4292
 8MR  HAE   H  HCR6   0   0.286  -3.7947   2.5011  -1.7300
 8MR  HAM   H  HCH1   0   0.329  -0.6768  -0.2625  -1.0181
 8MR  HAB   H  HCH1   0   0.223  -0.9995  -2.5723  -2.1525
 8MR  HAL1  H  HCH2   0   0.264  -2.6361  -0.5735  -3.3499
 8MR  HAL2  H  HCH2   0   0.270  -1.9297   0.9494  -2.8836

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
 8MR  CAI  OAH   single    1.418  0.020  1.418
 8MR  CAI  HAI1  single    0.970  0.020  1.090
 8MR  CAI  HAI2  single    0.970  0.020  1.090
 8MR  CAI  HAI3  single    0.970  0.020  1.090
 8MR  OAH  CAG   single    1.335  0.020  1.335
 8MR  CAG  CAF   aromatic  1.399  0.020  1.399
 8MR  CAG  CAQ   aromatic  1.397  0.020  1.397
 8MR  CAQ  CAP   aromatic  1.384  0.020  1.384
 8MR  CAQ  HAQ   single    0.930  0.020  1.080
 8MR  CAP  CAO   aromatic  1.387  0.020  1.387
 8MR  CAP  HAP   single    0.930  0.020  1.080
 8MR  CAF  CAE   aromatic  1.379  0.020  1.379
 8MR  CAF  HAF   single    0.930  0.020  1.080
 8MR  CAE  CAO   aromatic  1.392  0.020  1.392
 8MR  CAE  HAE   single    0.930  0.020  1.080
 8MR  CAO  SAN   single    1.765  0.020  1.765
 8MR  SAN  CAM   single    1.821  0.020  1.821
 8MR  SAN  OAS   double    1.461  0.020  1.461
 8MR  SAN  OAD   double    1.462  0.020  1.462
 8MR  CAM  CAL   single    1.521  0.020  1.521
 8MR  CAM  CAB   single    1.518  0.020  1.518
 8MR  CAM  HAM   single    0.970  0.020  1.090
 8MR  CAB  FB    single    1.358  0.020  1.358
 8MR  CAB  FA    single    1.364  0.020  1.364
 8MR  CAB  HAB   single    0.970  0.020  1.090
 8MR  CAL  CAK   single    1.549  0.020  1.549
 8MR  CAL  HAL1  single    0.970  0.020  1.090
 8MR  CAL  HAL2  single    0.970  0.020  1.090
 8MR  CAK  OAR   deloc     1.245  0.020  1.245
 8MR  CAK  OAJ   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
 8MR  HAI3  CAI  HAI2  109.08  3.000
 8MR  HAI3  CAI  HAI1  108.91  3.000
 8MR  HAI2  CAI  HAI1  108.94  3.000
 8MR  HAI3  CAI  OAH   111.76  3.000
 8MR  HAI2  CAI  OAH   111.72  3.000
 8MR  HAI1  CAI  OAH   106.33  3.000
 8MR  CAG   OAH  CAI   118.97  3.000
 8MR  CAF   CAG  CAQ   119.63  3.000
 8MR  CAQ   CAG  OAH   124.18  3.000
 8MR  CAF   CAG  OAH   116.19  3.000
 8MR  HAQ   CAQ  CAP   118.51  3.000
 8MR  HAQ   CAQ  CAG   121.72  3.000
 8MR  CAP   CAQ  CAG   119.78  3.000
 8MR  HAP   CAP  CAO   121.03  3.000
 8MR  HAP   CAP  CAQ   118.81  3.000
 8MR  CAO   CAP  CAQ   120.16  3.000
 8MR  HAF   CAF  CAE   120.08  3.000
 8MR  HAF   CAF  CAG   119.53  3.000
 8MR  CAE   CAF  CAG   120.39  3.000
 8MR  HAE   CAE  CAO   121.05  3.000
 8MR  HAE   CAE  CAF   119.32  3.000
 8MR  CAO   CAE  CAF   119.63  3.000
 8MR  SAN   CAO  CAE   120.37  3.000
 8MR  SAN   CAO  CAP   119.19  3.000
 8MR  CAE   CAO  CAP   120.42  3.000
 8MR  CAM   SAN  OAD   109.20  3.000
 8MR  OAD   SAN  OAS   118.65  3.000
 8MR  CAM   SAN  OAS   108.74  3.000
 8MR  OAD   SAN  CAO   108.13  3.000
 8MR  OAS   SAN  CAO   107.98  3.000
 8MR  CAM   SAN  CAO   103.00  3.000
 8MR  HAM   CAM  CAL   109.87  3.000
 8MR  HAM   CAM  CAB   107.92  3.000
 8MR  CAL   CAM  CAB   112.08  3.000
 8MR  HAM   CAM  SAN   105.50  3.000
 8MR  CAB   CAM  SAN   110.64  3.000
 8MR  CAL   CAM  SAN   110.58  3.000
 8MR  HAB   CAB  FB    108.39  3.000
 8MR  HAB   CAB  FA    108.56  3.000
 8MR  FB    CAB  FA    106.64  3.000
 8MR  HAB   CAB  CAM   110.95  3.000
 8MR  FA    CAB  CAM   110.60  3.000
 8MR  FB    CAB  CAM   111.55  3.000
 8MR  HAL2  CAL  HAL1  105.70  3.000
 8MR  HAL2  CAL  CAK   106.79  3.000
 8MR  HAL1  CAL  CAK   109.70  3.000
 8MR  HAL2  CAL  CAM   109.97  3.000
 8MR  HAL1  CAL  CAM   110.56  3.000
 8MR  CAK   CAL  CAM   113.74  3.000
 8MR  OAJ   CAK  OAR   127.50  3.000
 8MR  OAJ   CAK  CAL   115.09  3.000
 8MR  OAR   CAK  CAL   117.40  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
 8MR  CONST_01  CAO   CAE  CAF  CAG     0.00   0.0  0
 8MR  CONST_02  CAO   CAP  CAQ  CAG     0.00   0.0  0
 8MR  CONST_03  CAE   CAF  CAG  CAQ     0.00   0.0  0
 8MR  CONST_04  CAE   CAO  CAP  CAQ     0.00   0.0  0
 8MR  CONST_05  CAF   CAG  CAQ  CAP     0.00   0.0  0
 8MR  CONST_06  CAF   CAE  CAO  CAP     0.00   0.0  0
 8MR  CONST_07  CAE   CAF  CAG  OAH   180.00   0.0  0
 8MR  CONST_08  CAP   CAQ  CAG  OAH   180.00   0.0  0
 8MR  CONST_09  SAN   CAO  CAP  CAQ   180.00   0.0  0
 8MR  CONST_10  SAN   CAO  CAE  CAF   180.00   0.0  0
 8MR  CONST_11  HAE   CAE  CAF  CAG   180.00   0.0  0
 8MR  CONST_12  HAP   CAP  CAQ  CAG   180.00   0.0  0
 8MR  CONST_13  HAF   CAF  CAG  CAQ   180.00   0.0  0
 8MR  CONST_14  HAQ   CAQ  CAG  CAF   180.00   0.0  0
 8MR  Var_01    CAF   CAG  OAH  CAI   179.48  30.0  2
 8MR  Var_02    CAM   SAN  CAO  CAP   -81.64  30.0  2
 8MR  Var_03    HAI1  CAI  OAH  CAG  -179.56  30.0  3
 8MR  Var_04    OAR   CAK  CAL  CAM    -5.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8MR  chir_01  CAM  SAN  CAL  CAB  positiv

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
 8MR  plan-1  OAH  0.020
 8MR  plan-1  CAG  0.020
 8MR  plan-1  CAQ  0.020
 8MR  plan-1  CAP  0.020
 8MR  plan-1  CAF  0.020
 8MR  plan-1  CAE  0.020
 8MR  plan-1  CAO  0.020
 8MR  plan-1  SAN  0.020
 8MR  plan-1  HAQ  0.020
 8MR  plan-1  HAP  0.020
 8MR  plan-1  HAF  0.020
 8MR  plan-1  HAE  0.020
 8MR  plan-2  CAL  0.020
 8MR  plan-2  CAK  0.020
 8MR  plan-2  OAR  0.020
 8MR  plan-2  OAJ  0.020

