# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 00:39:51 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  29  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 GRAND
;

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  -0.423  -5.9589   0.9570   0.5254
 SXK  OAB   O  OH1   0  -0.591  -6.4582  -0.9272  -0.5749
 SXK  CAE   C  CR16  0  -0.412   4.3632   1.2644  -0.6102
 SXK  CAF   C  CR16  0  -0.332  -1.2473   1.3958   0.6678
 SXK  CAG   C  CR16  0  -0.365  -1.4085  -0.7012  -0.5003
 SXK  CAH   C  CR16  0  -0.280   0.1307   1.3179   0.6114
 SXK  CAI   C  CR16  0  -0.280  -0.0220  -0.7650  -0.5471
 SXK  CAJ   C  CR16  0  -0.265   2.9785   1.2788  -0.5448
 SXK  CAK   C  CR16  0  -0.554   4.3549  -0.9773   0.2968
 SXK  CAL   C  CH2   0  -0.295  -4.1970  -0.4434  -0.3311
 SXK  OAM   O  O2    0  -0.463  -3.3653   0.5393   0.2197
 SXK  CAN   C  C     0   0.512  -5.6250  -0.0337  -0.0646
 SXK  CAO   C  CR6   0   0.535   5.0255   0.1282  -0.1887
 SXK  CAP   C  CR6   0   0.380  -2.0294   0.3826   0.1137
 SXK  CAQ   C  CR6   0   0.537   2.9760  -0.9154   0.3463
 SXK  CAR   C  CR6   0   0.075   0.7713   0.2358   0.0036
 SXK  CAS   C  CR6   0  -0.154   2.2451   0.1912  -0.0700
 SXK  FDD   F  F     0  -0.300   2.3247  -1.9750   0.8436
 SXK  HAE   H  HCR6  0   0.286   4.9103   2.1164  -0.9897
 SXK  HAF   H  HCR6  0   0.268  -1.7267   2.2396   1.1476
 SXK  HAG   H  HCR6  0   0.285  -1.9758  -1.5035  -0.9519
 SXK  HAH   H  HCR6  0   0.260   0.7175   2.1094   1.0607
 SXK  HAI   H  HCR6  0   0.259   0.4346  -1.6079  -1.0488
 SXK  HAJ   H  HCR6  0   0.277   2.4483   2.1567  -0.8904
 SXK  HAK   H  HCR6  0   0.303   4.8857  -1.8563   0.6386
 SXK  HAL   H  HCH2  0   0.277  -4.0514  -0.5466  -1.4132
 SXK  HALA  H  HCH2  0   0.276  -4.0229  -1.4299   0.1163
 SXK  HOAB  H  HOH1  0   0.491  -7.3767  -0.6686  -0.4047
 SXK  FCC   F  F     0  -0.308   6.3626   0.0879  -0.2495

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   double    1.200  0.020  1.200
 SXK  CAN   OAB   single    1.324  0.020  1.324
 SXK  OAB   HOAB  single    0.850  0.020  0.980
 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  1.395  0.020  1.395
 SXK  CAP   CAG   aromatic  1.392  0.020  1.392
 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    1.400  0.020  1.400
 SXK  CAL   CAN   single    1.509  0.020  1.509
 SXK  OAM   CAP   single    1.349  0.020  1.349
 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  HOAB  OAB  CAN  110.40  3.000
 SXK  HAE   CAE  CAO  120.85  3.000
 SXK  HAE   CAE  CAJ  120.91  3.000
 SXK  CAO   CAE  CAJ  118.24  3.000
 SXK  HAF   CAF  CAP  119.61  3.000
 SXK  CAP   CAF  CAH  120.14  3.000
 SXK  HAF   CAF  CAH  120.25  3.000
 SXK  HAG   CAG  CAP  121.87  3.000
 SXK  HAG   CAG  CAI  118.40  3.000
 SXK  CAP   CAG  CAI  119.73  3.000
 SXK  HAH   CAH  CAR  119.89  3.000
 SXK  CAR   CAH  CAF  121.27  3.000
 SXK  HAH   CAH  CAF  118.84  3.000
 SXK  HAI   CAI  CAR  120.23  3.000
 SXK  HAI   CAI  CAG  118.21  3.000
 SXK  CAR   CAI  CAG  121.54  3.000
 SXK  HAJ   CAJ  CAS  118.92  3.000
 SXK  HAJ   CAJ  CAE  118.86  3.000
 SXK  CAS   CAJ  CAE  122.21  3.000
 SXK  HAK   CAK  CAQ  120.98  3.000
 SXK  CAQ   CAK  CAO  117.49  3.000
 SXK  HAK   CAK  CAO  121.53  3.000
 SXK  HALA  CAL  HAL  107.26  3.000
 SXK  HALA  CAL  CAN  108.79  3.000
 SXK  HAL   CAL  CAN  108.99  3.000
 SXK  CAN   CAL  OAM  107.58  3.000
 SXK  HALA  CAL  OAM  112.11  3.000
 SXK  HAL   CAL  OAM  112.04  3.000
 SXK  CAP   OAM  CAL  118.41  3.000
 SXK  CAL   CAN  OAB  110.14  3.000
 SXK  CAL   CAN  OAA  125.03  3.000
 SXK  OAB   CAN  OAA  124.84  3.000
 SXK  FCC   CAO  CAK  118.47  3.000
 SXK  FCC   CAO  CAE  119.32  3.000
 SXK  CAK   CAO  CAE  122.20  3.000
 SXK  OAM   CAP  CAG  124.52  3.000
 SXK  OAM   CAP  CAF  116.08  3.000
 SXK  CAG   CAP  CAF  119.40  3.000
 SXK  FDD   CAQ  CAS  119.03  3.000
 SXK  CAS   CAQ  CAK  123.36  3.000
 SXK  FDD   CAQ  CAK  117.60  3.000
 SXK  CAS   CAR  CAI  121.87  3.000
 SXK  CAS   CAR  CAH  120.20  3.000
 SXK  CAI   CAR  CAH  117.92  3.000
 SXK  CAR   CAS  CAQ  122.28  3.000
 SXK  CAR   CAS  CAJ  121.21  3.000
 SXK  CAQ   CAS  CAJ  116.50  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  CONST_35  HOAB  OAB  CAN  OAA    0.00   0.0  0
 SXK  Var_01    HAL   CAL  OAM  CAP  -60.74  30.0  1
 SXK  Var_02    OAM   CAL  CAN  OAA   -0.52  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  FDD   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-3  OAA   0.020
 SXK  plan-3  OAB   0.020
 SXK  plan-3  CAL   0.020
 SXK  plan-3  CAN   0.020
 SXK  plan-3  HOAB  0.020

