# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:02:07 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  31  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  -0.443  -0.3955   6.1128   1.1402
 8MR  OAH   O  O2    0  -0.456  -1.3715   5.7034   0.1958
 8MR  CAG   C  CR6   0   0.411  -1.6795   4.4089   0.1022
 8MR  CAQ   C  CR16  0  -0.371  -1.0944   3.4050   0.8781
 8MR  CAP   C  CR16  0  -0.201  -1.4893   2.0896   0.7115
 8MR  CAF   C  CR16  0  -0.332  -2.6569   4.0735  -0.8421
 8MR  CAE   C  CR16  0  -0.219  -3.0460   2.7618  -1.0075
 8MR  CAO   C  CR6   0  -0.213  -2.4567   1.7679  -0.2304
 8MR  SAN   S  S     0   1.219  -2.9589   0.0888  -0.4038
 8MR  OAS   O  OS    0  -0.647  -2.8995  -0.5487   0.9066
 8MR  OAD   O  OS    0  -0.649  -4.2070   0.0549  -1.1604
 8MR  CAM   C  CH1   0  -0.568  -1.6373  -0.6271  -1.4402
 8MR  CAB   C  CH1   0   0.563  -1.6403  -2.1459  -1.3481
 8MR  FA    F  F     0  -0.336  -2.9090  -2.6235  -1.4684
 8MR  FB    F  F     0  -0.327  -1.1700  -2.5627  -0.1491
 8MR  CAL   C  CH2   0  -0.600  -1.7952  -0.1394  -2.8730
 8MR  CAK   C  C     0   0.569  -0.5464  -0.3544  -3.6921
 8MR  OAR   O  O     0  -0.433   0.4984  -0.7664  -3.2559
 8MR  OAJ   O  OH1   0  -0.584  -0.7407  -0.0150  -4.9551
 8MR  HAI1  H  HCH3  0   0.267  -0.3156   7.1922   1.0470
 8MR  HAI2  H  HCH3  0   0.238   0.5786   5.6645   0.9335
 8MR  HAI3  H  HCH3  0   0.238  -0.6931   5.8670   2.1618
 8MR  HAQ   H  HCR6  0   0.297  -0.3391   3.6271   1.6186
 8MR  HAP   H  HCR6  0   0.291  -1.0329   1.3258   1.3276
 8MR  HAF   H  HCR6  0   0.282  -3.1100   4.8526  -1.4409
 8MR  HAE   H  HCR6  0   0.290  -3.8097   2.5239  -1.7357
 8MR  HAM   H  HCH1  0   0.351  -0.6990  -0.2613  -1.0149
 8MR  HAB   H  HCH1  0   0.230  -1.0303  -2.5964  -2.1310
 8MR  HAL1  H  HCH2  0   0.321  -2.6441  -0.6174  -3.3655
 8MR  HAL2  H  HCH2  0   0.322  -2.0020   0.9348  -2.8987
 8MR  HOAJ  H  HOH1  0   0.488   0.0722  -0.1432  -5.4677

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    1.334  0.020  1.334
 8MR  CAG  CAF   aromatic  1.400  0.020  1.400
 8MR  CAG  CAQ   aromatic  1.397  0.020  1.397
 8MR  CAQ  CAP   aromatic  1.383  0.020  1.383
 8MR  CAQ  HAQ   single    0.930  0.020  1.080
 8MR  CAP  CAO   aromatic  1.388  0.020  1.388
 8MR  CAP  HAP   single    0.930  0.020  1.080
 8MR  CAF  CAE   aromatic  1.378  0.020  1.378
 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    1.761  0.020  1.761
 8MR  SAN  CAM   single    1.826  0.020  1.826
 8MR  SAN  OAS   double    1.458  0.020  1.458
 8MR  SAN  OAD   double    1.460  0.020  1.460
 8MR  CAM  CAL   single    1.522  0.020  1.522
 8MR  CAM  CAB   single    1.522  0.020  1.522
 8MR  CAM  HAM   single    0.970  0.020  1.090
 8MR  CAB  FB    single    1.354  0.020  1.354
 8MR  CAB  FA    single    1.361  0.020  1.361
 8MR  CAB  HAB   single    0.970  0.020  1.090
 8MR  CAL  CAK   single    1.509  0.020  1.509
 8MR  CAL  HAL1  single    0.970  0.020  1.090
 8MR  CAL  HAL2  single    0.970  0.020  1.090
 8MR  CAK  OAR   double    1.205  0.020  1.205
 8MR  CAK  OAJ   single    1.322  0.020  1.322
 8MR  OAJ  HOAJ  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
 8MR  HAI3  CAI  HAI2  109.13  3.000
 8MR  HAI3  CAI  HAI1  108.90  3.000
 8MR  HAI2  CAI  HAI1  109.03  3.000
 8MR  HAI3  CAI  OAH   111.74  3.000
 8MR  HAI2  CAI  OAH   111.66  3.000
 8MR  HAI1  CAI  OAH   106.28  3.000
 8MR  CAG   OAH  CAI   119.06  3.000
 8MR  CAF   CAG  CAQ   119.66  3.000
 8MR  CAQ   CAG  OAH   124.17  3.000
 8MR  CAF   CAG  OAH   116.17  3.000
 8MR  HAQ   CAQ  CAP   118.51  3.000
 8MR  HAQ   CAQ  CAG   121.70  3.000
 8MR  CAP   CAQ  CAG   119.79  3.000
 8MR  HAP   CAP  CAO   121.10  3.000
 8MR  HAP   CAP  CAQ   118.83  3.000
 8MR  CAO   CAP  CAQ   120.07  3.000
 8MR  HAF   CAF  CAE   120.04  3.000
 8MR  HAF   CAF  CAG   119.55  3.000
 8MR  CAE   CAF  CAG   120.41  3.000
 8MR  HAE   CAE  CAO   121.17  3.000
 8MR  HAE   CAE  CAF   119.30  3.000
 8MR  CAO   CAE  CAF   119.53  3.000
 8MR  SAN   CAO  CAE   120.32  3.000
 8MR  SAN   CAO  CAP   119.11  3.000
 8MR  CAE   CAO  CAP   120.55  3.000
 8MR  CAM   SAN  OAD   108.40  3.000
 8MR  OAD   SAN  OAS   119.36  3.000
 8MR  CAM   SAN  OAS   108.01  3.000
 8MR  OAD   SAN  CAO   108.48  3.000
 8MR  OAS   SAN  CAO   108.46  3.000
 8MR  CAM   SAN  CAO   102.91  3.000
 8MR  HAM   CAM  CAL   110.37  3.000
 8MR  HAM   CAM  CAB   108.19  3.000
 8MR  CAL   CAM  CAB   112.13  3.000
 8MR  HAM   CAM  SAN   105.62  3.000
 8MR  CAB   CAM  SAN   110.83  3.000
 8MR  CAL   CAM  SAN   109.49  3.000
 8MR  HAB   CAB  FB    108.33  3.000
 8MR  HAB   CAB  FA    108.26  3.000
 8MR  FB    CAB  FA    107.11  3.000
 8MR  HAB   CAB  CAM   111.58  3.000
 8MR  FA    CAB  CAM   110.29  3.000
 8MR  FB    CAB  CAM   111.12  3.000
 8MR  HAL2  CAL  HAL1  105.80  3.000
 8MR  HAL2  CAL  CAK   106.47  3.000
 8MR  HAL1  CAL  CAK   109.65  3.000
 8MR  HAL2  CAL  CAM   110.88  3.000
 8MR  HAL1  CAL  CAM   111.42  3.000
 8MR  CAK   CAL  CAM   112.31  3.000
 8MR  OAJ   CAK  OAR   124.13  3.000
 8MR  OAJ   CAK  CAL   111.12  3.000
 8MR  OAR   CAK  CAL   124.74  3.000
 8MR  HOAJ  OAJ  CAK   110.36  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  CONST_15  HOAJ  OAJ  CAK  CAL   180.00   0.0  0
 8MR  Var_01    CAF   CAG  OAH  CAI   179.54  30.0  2
 8MR  Var_02    CAM   SAN  CAO  CAP   -80.74  30.0  2
 8MR  Var_03    HAI1  CAI  OAH  CAG  -179.51  30.0  3
 8MR  Var_04    OAR   CAK  CAL  CAM    -5.45  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
 8MR  plan-2  HOAJ  0.020

