# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:23:14 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2R)-2-phenylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H](C(O)=O)c1ccccc1
#
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
 FSL  FSL  '(2R)-2-phenylbutanedioic acid'  ligand  24  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FSL
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
 FSL  CAJ   C  C     0   0.568  -2.6756   0.8270   0.1368
 FSL  OAN   O  O     0  -0.433  -3.1090   0.0056   0.9064
 FSL  CAK   C  CH2   0  -0.545  -1.2153   1.0317  -0.1605
 FSL  CAL   C  CH1   0  -0.454  -0.3450  -0.0546   0.4521
 FSL  CAM   C  C     0   0.575  -0.7134  -1.4192  -0.0918
 FSL  OAP   O  OH1   0  -0.570  -0.3050  -2.3923   0.7081
 FSL  OAO   O  O     0  -0.432  -1.2696  -1.6059  -1.1449
 FSL  CAQ   C  CR6   0   0.165   1.1283   0.1842   0.1882
 FSL  CAR   C  CR16  0  -0.298   2.0201   0.2966   1.2499
 FSL  CAS   C  CR16  0  -0.218   3.3709   0.5211   1.0185
 FSL  CAT   C  CR16  0  -0.245   3.8460   0.6318  -0.2809
 FSL  CAU   C  CR16  0  -0.217   2.9624   0.5170  -1.3467
 FSL  CAV   C  CR16  0  -0.275   1.6128   0.2940  -1.1136
 FSL  OAM   O  OH1   0  -0.578  -3.4413   1.6752  -0.5360
 FSL  HAK1  H  HCH2  0   0.278  -1.0727   1.1069  -1.2401
 FSL  HAK2  H  HCH2  0   0.297  -0.9200   2.0020   0.2493
 FSL  HAM   H  HOH1  0   0.454  -4.3729   1.5373  -0.3074
 FSL  HA    H  HCH1  0   0.289  -0.4947  -0.0688   1.5339
 FSL  HAP   H  HOH1  0   0.457  -0.5049  -3.2550   0.3143
 FSL  HAR   H  HCR6  0   0.230   1.6569   0.2120   2.2670
 FSL  HB    H  HCR6  0   0.233   0.9391   0.2040  -1.9574
 FSL  HC    H  HCR6  0   0.240   4.0516   0.6093   1.8552
 FSL  HAT   H  HCR6  0   0.240   4.8987   0.8046  -0.4626
 FSL  HAU   H  HCR6  0   0.240   3.3233   0.6015  -2.3635

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
 FSL  CAJ  OAN   double    1.206  0.020  1.206
 FSL  CAJ  CAK   single    1.504  0.020  1.504
 FSL  CAJ  OAM   single    1.326  0.020  1.326
 FSL  CAK  CAL   single    1.521  0.020  1.521
 FSL  CAL  CAM   single    1.515  0.020  1.515
 FSL  CAL  CAQ   single    1.516  0.020  1.516
 FSL  CAM  OAP   single    1.324  0.020  1.324
 FSL  CAM  OAO   double    1.206  0.020  1.206
 FSL  CAQ  CAR   aromatic  1.391  0.020  1.391
 FSL  CAQ  CAV   aromatic  1.393  0.020  1.393
 FSL  CAR  CAS   aromatic  1.389  0.020  1.389
 FSL  CAS  CAT   aromatic  1.388  0.020  1.388
 FSL  CAT  CAU   aromatic  1.389  0.020  1.389
 FSL  CAU  CAV   aromatic  1.388  0.020  1.388
 FSL  CAK  HAK1  single    0.970  0.020  1.090
 FSL  CAK  HAK2  single    0.970  0.020  1.090
 FSL  OAM  HAM   single    0.850  0.020  0.980
 FSL  CAL  HA    single    0.970  0.020  1.090
 FSL  OAP  HAP   single    0.850  0.020  0.980
 FSL  CAR  HAR   single    0.930  0.020  1.080
 FSL  CAV  HB    single    0.930  0.020  1.080
 FSL  CAS  HC    single    0.930  0.020  1.080
 FSL  CAT  HAT   single    0.930  0.020  1.080
 FSL  CAU  HAU   single    0.930  0.020  1.080

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
 FSL  OAM   CAJ  CAK   111.92  3.000
 FSL  OAM   CAJ  OAN   123.50  3.000
 FSL  CAK   CAJ  OAN   124.58  3.000
 FSL  HAK2  CAK  HAK1  105.91  3.000
 FSL  HAK2  CAK  CAL   109.16  3.000
 FSL  HAK1  CAK  CAL   111.89  3.000
 FSL  HAK2  CAK  CAJ   107.98  3.000
 FSL  HAK1  CAK  CAJ   109.37  3.000
 FSL  CAL   CAK  CAJ   112.26  3.000
 FSL  HA    CAL  CAQ   107.92  3.000
 FSL  HA    CAL  CAM   108.10  3.000
 FSL  CAQ   CAL  CAM   108.42  3.000
 FSL  HA    CAL  CAK   109.26  3.000
 FSL  CAQ   CAL  CAK   111.94  3.000
 FSL  CAM   CAL  CAK   111.08  3.000
 FSL  OAO   CAM  OAP   123.79  3.000
 FSL  OAO   CAM  CAL   124.44  3.000
 FSL  OAP   CAM  CAL   111.73  3.000
 FSL  HAP   OAP  CAM   110.19  3.000
 FSL  CAV   CAQ  CAR   118.93  3.000
 FSL  CAV   CAQ  CAL   120.87  3.000
 FSL  CAR   CAQ  CAL   120.20  3.000
 FSL  HAR   CAR  CAS   119.68  3.000
 FSL  HAR   CAR  CAQ   119.69  3.000
 FSL  CAS   CAR  CAQ   120.63  3.000
 FSL  HC    CAS  CAT   120.14  3.000
 FSL  HC    CAS  CAR   119.74  3.000
 FSL  CAT   CAS  CAR   120.12  3.000
 FSL  HAT   CAT  CAU   120.21  3.000
 FSL  HAT   CAT  CAS   120.19  3.000
 FSL  CAU   CAT  CAS   119.60  3.000
 FSL  HAU   CAU  CAV   119.65  3.000
 FSL  HAU   CAU  CAT   120.15  3.000
 FSL  CAV   CAU  CAT   120.20  3.000
 FSL  HB    CAV  CAU   119.16  3.000
 FSL  HB    CAV  CAQ   120.32  3.000
 FSL  CAU   CAV  CAQ   120.52  3.000
 FSL  HAM   OAM  CAJ   110.15  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
 FSL  CONST_01  CAT  CAS  CAR  CAQ    0.00   0.0  0
 FSL  CONST_02  CAT  CAU  CAV  CAQ    0.00   0.0  0
 FSL  CONST_03  CAU  CAV  CAQ  CAR    0.00   0.0  0
 FSL  CONST_04  CAU  CAT  CAS  CAR    0.00   0.0  0
 FSL  CONST_05  CAV  CAQ  CAR  CAS    0.00   0.0  0
 FSL  CONST_06  CAV  CAU  CAT  CAS    0.00   0.0  0
 FSL  CONST_07  CAS  CAR  CAQ  CAL  180.00   0.0  0
 FSL  CONST_08  CAU  CAV  CAQ  CAL  180.00   0.0  0
 FSL  CONST_09  HC   CAS  CAR  CAQ  180.00   0.0  0
 FSL  CONST_10  HAU  CAU  CAV  CAQ  180.00   0.0  0
 FSL  CONST_11  HB   CAV  CAQ  CAR  180.00   0.0  0
 FSL  CONST_12  HAT  CAT  CAS  CAR  180.00   0.0  0
 FSL  CONST_13  HAR  CAR  CAS  CAT  180.00   0.0  0
 FSL  CONST_14  HAM  OAM  CAJ  OAN    0.00   0.0  0
 FSL  CONST_15  HAP  OAP  CAM  CAL  180.00   0.0  0
 FSL  Var_01    CAL  CAK  CAJ  OAN    8.89  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
 FSL  chir_01  CAL  CAK  CAM  CAQ  negativ

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
 FSL  plan-1  CAL  0.020
 FSL  plan-1  CAQ  0.020
 FSL  plan-1  CAR  0.020
 FSL  plan-1  CAS  0.020
 FSL  plan-1  CAT  0.020
 FSL  plan-1  CAU  0.020
 FSL  plan-1  CAV  0.020
 FSL  plan-1  HAR  0.020
 FSL  plan-1  HB   0.020
 FSL  plan-1  HC   0.020
 FSL  plan-1  HAT  0.020
 FSL  plan-1  HAU  0.020
 FSL  plan-2  CAJ  0.020
 FSL  plan-2  OAN  0.020
 FSL  plan-2  CAK  0.020
 FSL  plan-2  OAM  0.020
 FSL  plan-2  HAM  0.020
 FSL  plan-3  CAL  0.020
 FSL  plan-3  CAM  0.020
 FSL  plan-3  OAP  0.020
 FSL  plan-3  OAO  0.020
 FSL  plan-3  HAP  0.020

