# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:49:09 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccc(cc1)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
 SXK  SXK  '[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid'  ligand  28  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SXK
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
 SXK  OAA   O  O      0  -0.590  -5.9701   1.0152   0.5145
 SXK  OAB   O  OC    -1  -0.623  -6.5170  -0.8576  -0.5772
 SXK  CAE   C  CR16   0  -0.412   4.3516   1.2380  -0.5937
 SXK  CAF   C  CR16   0  -0.340  -1.2625   1.4247   0.6627
 SXK  CAG   C  CR16   0  -0.372  -1.4384  -0.6833  -0.4788
 SXK  CAH   C  CR16   0  -0.280   0.1147   1.3359   0.6109
 SXK  CAI   C  CR16   0  -0.280  -0.0526  -0.7589  -0.5207
 SXK  CAJ   C  CR16   0  -0.267   2.9669   1.2632  -0.5307
 SXK  CAK   C  CR16   0  -0.555   4.3240  -0.9984   0.3243
 SXK  CAL   C  CH2    0  -0.332  -4.2426  -0.4043  -0.3267
 SXK  OAM   O  O2     0  -0.457  -3.3860   0.5809   0.2192
 SXK  CAN   C  C      0   0.384  -5.7162  -0.0300  -0.0997
 SXK  CAO   C  CR6    0   0.534   5.0044   0.0989  -0.1659
 SXK  CAP   C  CR6    0   0.381  -2.0598   0.4130   0.1195
 SXK  CAQ   C  CR6    0   0.534   2.9454  -0.9254   0.3717
 SXK  CAR   C  CR6    0   0.071   0.7496   0.2414   0.0187
 SXK  CAS   C  CR6    0  -0.153   2.2229   0.1844  -0.0514
 SXK  HAE   H  HCR6   0   0.285   4.9058   2.0838  -0.9773
 SXK  HAF   H  HCR6   0   0.261  -1.7342   2.2790   1.1318
 SXK  HAG   H  HCR6   0   0.278  -2.0117  -1.4857  -0.9219
 SXK  HAH   H  HCR6   0   0.255   0.7063   2.1287   1.0523
 SXK  HAI   H  HCR6   0   0.253   0.3983  -1.6118  -1.0113
 SXK  HAJ   H  HCR6   0   0.276   2.4442   2.1434  -0.8816
 SXK  HAK   H  HCR6   0   0.302   4.8470  -1.8802   0.6712
 SXK  HAL   H  HCH2   0   0.228  -4.0627  -0.5164  -1.4030
 SXK  HALA  H  HCH2   0   0.228  -4.0482  -1.3818   0.1324
 SXK  FCC   F  F      0  -0.309   6.3414   0.0468  -0.2254
 SXK  FDD   F  F      0  -0.301   2.2862  -1.9782   0.8737

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
 SXK  OAA   CAN  deloc     1.239  0.020  1.239
 SXK  CAN   OAB  deloc     1.247  0.020  1.247
 SXK  CAO   CAE  aromatic  1.381  0.020  1.381
 SXK  CAJ   CAE  aromatic  1.386  0.020  1.386
 SXK  CAE   HAE  single    0.930  0.020  1.080
 SXK  HAF   CAF  single    0.930  0.020  1.080
 SXK  CAF   CAH  aromatic  1.381  0.020  1.381
 SXK  CAF   CAP  aromatic  1.398  0.020  1.398
 SXK  CAP   CAG  aromatic  1.395  0.020  1.395
 SXK  CAG   CAI  aromatic  1.389  0.020  1.389
 SXK  CAG   HAG  single    0.930  0.020  1.080
 SXK  HAH   CAH  single    0.930  0.020  1.080
 SXK  CAH   CAR  aromatic  1.397  0.020  1.397
 SXK  CAR   CAI  aromatic  1.391  0.020  1.391
 SXK  CAI   HAI  single    0.930  0.020  1.080
 SXK  CAS   CAJ  aromatic  1.395  0.020  1.395
 SXK  CAJ   HAJ  single    0.930  0.020  1.080
 SXK  HAK   CAK  single    0.930  0.020  1.080
 SXK  CAQ   CAK  aromatic  1.381  0.020  1.381
 SXK  CAK   CAO  aromatic  1.381  0.020  1.381
 SXK  HAL   CAL  single    0.970  0.020  1.090
 SXK  HALA  CAL  single    0.970  0.020  1.090
 SXK  CAL   OAM  single    1.415  0.020  1.415
 SXK  CAL   CAN  single    1.537  0.020  1.537
 SXK  OAM   CAP  single    1.340  0.020  1.340
 SXK  CAO   FCC  single    1.339  0.020  1.339
 SXK  FDD   CAQ  single    1.340  0.020  1.340
 SXK  CAQ   CAS  aromatic  1.390  0.020  1.390
 SXK  CAR   CAS  single    1.476  0.020  1.476

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
 SXK  HAE   CAE  CAO  120.85  3.000
 SXK  HAE   CAE  CAJ  120.92  3.000
 SXK  CAO   CAE  CAJ  118.23  3.000
 SXK  HAF   CAF  CAP  119.39  3.000
 SXK  CAP   CAF  CAH  120.51  3.000
 SXK  HAF   CAF  CAH  120.09  3.000
 SXK  HAG   CAG  CAP  121.52  3.000
 SXK  HAG   CAG  CAI  118.45  3.000
 SXK  CAP   CAG  CAI  120.03  3.000
 SXK  HAH   CAH  CAR  119.86  3.000
 SXK  CAR   CAH  CAF  121.30  3.000
 SXK  HAH   CAH  CAF  118.84  3.000
 SXK  HAI   CAI  CAR  120.14  3.000
 SXK  HAI   CAI  CAG  118.19  3.000
 SXK  CAR   CAI  CAG  121.65  3.000
 SXK  HAJ   CAJ  CAS  118.86  3.000
 SXK  HAJ   CAJ  CAE  118.85  3.000
 SXK  CAS   CAJ  CAE  122.29  3.000
 SXK  HAK   CAK  CAQ  120.96  3.000
 SXK  CAQ   CAK  CAO  117.50  3.000
 SXK  HAK   CAK  CAO  121.54  3.000
 SXK  HALA  CAL  HAL  106.88  3.000
 SXK  HALA  CAL  CAN  108.96  3.000
 SXK  HAL   CAL  CAN  109.08  3.000
 SXK  CAN   CAL  OAM  110.72  3.000
 SXK  HALA  CAL  OAM  110.59  3.000
 SXK  HAL   CAL  OAM  110.51  3.000
 SXK  CAP   OAM  CAL  118.88  3.000
 SXK  CAL   CAN  OAB  113.43  3.000
 SXK  CAL   CAN  OAA  118.37  3.000
 SXK  OAB   CAN  OAA  128.20  3.000
 SXK  FCC   CAO  CAK  118.47  3.000
 SXK  FCC   CAO  CAE  119.36  3.000
 SXK  CAK   CAO  CAE  122.18  3.000
 SXK  OAM   CAP  CAG  124.83  3.000
 SXK  OAM   CAP  CAF  116.41  3.000
 SXK  CAG   CAP  CAF  118.77  3.000
 SXK  FDD   CAQ  CAS  119.06  3.000
 SXK  CAS   CAQ  CAK  123.40  3.000
 SXK  FDD   CAQ  CAK  117.53  3.000
 SXK  CAS   CAR  CAI  121.97  3.000
 SXK  CAS   CAR  CAH  120.27  3.000
 SXK  CAI   CAR  CAH  117.75  3.000
 SXK  CAR   CAS  CAQ  122.35  3.000
 SXK  CAR   CAS  CAJ  121.24  3.000
 SXK  CAQ   CAS  CAJ  116.40  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
 SXK  CONST_01  CAQ  CAK  CAO  CAE    0.00   0.0  0
 SXK  CONST_02  CAQ  CAS  CAJ  CAE    0.00   0.0  0
 SXK  CONST_03  CAR  CAS  CAJ  CAE  180.00   0.0  0
 SXK  CONST_04  CAI  CAR  CAH  CAF    0.00   0.0  0
 SXK  CONST_05  CAS  CAR  CAH  CAF  180.00   0.0  0
 SXK  CONST_06  CAI  CAG  CAP  CAF    0.00   0.0  0
 SXK  CONST_07  CAH  CAF  CAP  CAG    0.00   0.0  0
 SXK  CONST_08  CAH  CAR  CAI  CAG    0.00   0.0  0
 SXK  CONST_09  CAS  CAR  CAI  CAG  180.00   0.0  0
 SXK  CONST_14  CAK  CAO  CAE  CAJ    0.00   0.0  0
 SXK  CONST_15  CAK  CAQ  CAS  CAJ    0.00   0.0  0
 SXK  CONST_16  CAR  CAS  CAQ  CAK  180.00   0.0  0
 SXK  CONST_17  CAS  CAJ  CAE  CAO    0.00   0.0  0
 SXK  CONST_18  CAS  CAQ  CAK  CAO    0.00   0.0  0
 SXK  CONST_19  CAR  CAH  CAF  CAP    0.00   0.0  0
 SXK  CONST_20  CAR  CAI  CAG  CAP    0.00   0.0  0
 SXK  CONST_21  OAM  CAP  CAF  CAH  180.00   0.0  0
 SXK  CONST_22  OAM  CAP  CAG  CAI  180.00   0.0  0
 SXK  CONST_23  FCC  CAO  CAE  CAJ  180.00   0.0  0
 SXK  CONST_24  FDD  CAQ  CAS  CAJ  180.00   0.0  0
 SXK  CONST_25  FDD  CAQ  CAK  CAO  180.00   0.0  0
 SXK  CONST_26  FCC  CAO  CAK  CAQ  180.00   0.0  0
 SXK  CONST_27  FDD  CAQ  CAS  CAR    0.00   0.0  0
 SXK  CONST_28  HAK  CAK  CAO  CAE  180.00   0.0  0
 SXK  CONST_29  HAG  CAG  CAP  CAF  180.00   0.0  0
 SXK  CONST_30  HAF  CAF  CAP  CAG  180.00   0.0  0
 SXK  CONST_31  HAI  CAI  CAR  CAH  180.00   0.0  0
 SXK  CONST_32  HAH  CAH  CAR  CAI  180.00   0.0  0
 SXK  CONST_33  HAE  CAE  CAO  CAK  180.00   0.0  0
 SXK  CONST_34  HAJ  CAJ  CAE  CAO  180.00   0.0  0
 SXK  Var_01    HAL  CAL  OAM  CAP  -59.43  30.0  1
 SXK  Var_02    OAM  CAL  CAN  OAA   -1.03  30.0  2

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
 SXK  plan-1  CAF  0.020
 SXK  plan-1  CAG  0.020
 SXK  plan-1  CAH  0.020
 SXK  plan-1  CAI  0.020
 SXK  plan-1  OAM  0.020
 SXK  plan-1  CAP  0.020
 SXK  plan-1  CAR  0.020
 SXK  plan-1  CAS  0.020
 SXK  plan-1  HAF  0.020
 SXK  plan-1  HAG  0.020
 SXK  plan-1  HAH  0.020
 SXK  plan-1  HAI  0.020
 SXK  plan-2  CAE  0.020
 SXK  plan-2  CAJ  0.020
 SXK  plan-2  CAK  0.020
 SXK  plan-2  CAO  0.020
 SXK  plan-2  CAQ  0.020
 SXK  plan-2  CAR  0.020
 SXK  plan-2  CAS  0.020
 SXK  plan-2  HAE  0.020
 SXK  plan-2  HAJ  0.020
 SXK  plan-2  HAK  0.020
 SXK  plan-2  FCC  0.020
 SXK  plan-2  FDD  0.020
 SXK  plan-3  OAA  0.020
 SXK  plan-3  OAB  0.020
 SXK  plan-3  CAL  0.020
 SXK  plan-3  CAN  0.020

