# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:22:54 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2S)-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
 F9V  F9V  '(2S)-2-phenylbutanedioic acid'  ligand  22  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 OK
;

data_comp_F9V
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
 F9V  CAJ   C  C      0   0.413  -2.6986   0.8632  -0.1234
 F9V  OAP   O  O      0  -0.611  -3.0595   0.1070  -1.0474
 F9V  CAK   C  CH2    0  -0.555  -1.1916   1.0180   0.1272
 F9V  CAL   C  CH1    0  -0.409  -0.3347  -0.0840  -0.4785
 F9V  CAM   C  C      0   0.424  -0.7207  -1.4898   0.0376
 F9V  OAO   O  OC    -1  -0.622  -0.5020  -2.4441  -0.7356
 F9V  OAN   O  O      0  -0.611  -1.1694  -1.5666   1.1986
 F9V  CAU   C  CR6    0   0.161   1.1320   0.1402  -0.2050
 F9V  CAT   C  CR16   0  -0.343   2.0444   0.2767  -1.2494
 F9V  CAS   C  CR16   0  -0.241   3.3960   0.4904  -1.0042
 F9V  CAR   C  CR16   0  -0.281   3.8643   0.5703   0.2997
 F9V  CAQ   C  CR16   0  -0.241   2.9671   0.4313   1.3528
 F9V  CAV   C  CR16   0  -0.304   1.6194   0.2174   1.1020
 F9V  OAM   O  OC    -1  -0.636  -3.4527   1.5435   0.6064
 F9V  HAK1  H  HCH2   0   0.218  -0.8793   1.9848  -0.2886
 F9V  HAK2  H  HCH2   0   0.211  -1.0176   1.0928   1.2024
 F9V  HAL   H  HCH1   0   0.209  -0.4722  -0.0778  -1.5625
 F9V  HAT   H  HCR6   0   0.239   1.6910   0.2203  -2.2727
 F9V  HAV   H  HCR6   0   0.240   0.9352   0.1028   1.9335
 F9V  HAS   H  HCR6   0   0.247   4.0830   0.5960  -1.8346
 F9V  HAR   H  HCR6   0   0.247   4.9158   0.7377   0.4950
 F9V  HAQ   H  HCR6   0   0.246   3.3197   0.4899   2.3752

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
 F9V  CAJ  OAP   deloc     1.247  0.020  1.247
 F9V  CAJ  CAK   single    1.536  0.020  1.536
 F9V  CAJ  OAM   deloc     1.251  0.020  1.251
 F9V  CAK  CAL   single    1.522  0.020  1.522
 F9V  CAL  CAM   single    1.546  0.020  1.546
 F9V  CAL  CAU   single    1.509  0.020  1.509
 F9V  CAM  OAO   deloc     1.248  0.020  1.248
 F9V  CAM  OAN   deloc     1.247  0.020  1.247
 F9V  CAU  CAT   aromatic  1.394  0.020  1.394
 F9V  CAU  CAV   aromatic  1.397  0.020  1.397
 F9V  CAT  CAS   aromatic  1.390  0.020  1.390
 F9V  CAS  CAR   aromatic  1.388  0.020  1.388
 F9V  CAR  CAQ   aromatic  1.390  0.020  1.390
 F9V  CAQ  CAV   aromatic  1.387  0.020  1.387
 F9V  CAK  HAK1  single    0.970  0.020  1.090
 F9V  CAK  HAK2  single    0.970  0.020  1.090
 F9V  CAL  HAL   single    0.970  0.020  1.090
 F9V  CAT  HAT   single    0.930  0.020  1.080
 F9V  CAV  HAV   single    0.930  0.020  1.080
 F9V  CAS  HAS   single    0.930  0.020  1.080
 F9V  CAR  HAR   single    0.930  0.020  1.080
 F9V  CAQ  HAQ   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
 F9V  OAM   CAJ  CAK   116.22  3.000
 F9V  OAM   CAJ  OAP   125.99  3.000
 F9V  CAK   CAJ  OAP   117.77  3.000
 F9V  HAK2  CAK  HAK1  105.51  3.000
 F9V  HAK2  CAK  CAL   110.60  3.000
 F9V  HAK1  CAK  CAL   109.08  3.000
 F9V  HAK2  CAK  CAJ   108.90  3.000
 F9V  HAK1  CAK  CAJ   107.82  3.000
 F9V  CAL   CAK  CAJ   114.50  3.000
 F9V  HAL   CAL  CAU   107.54  3.000
 F9V  HAL   CAL  CAM   107.74  3.000
 F9V  CAU   CAL  CAM   108.50  3.000
 F9V  HAL   CAL  CAK   108.66  3.000
 F9V  CAU   CAL  CAK   111.57  3.000
 F9V  CAM   CAL  CAK   112.64  3.000
 F9V  OAN   CAM  OAO   126.37  3.000
 F9V  OAN   CAM  CAL   117.16  3.000
 F9V  OAO   CAM  CAL   116.41  3.000
 F9V  CAV   CAU  CAT   117.86  3.000
 F9V  CAV   CAU  CAL   121.13  3.000
 F9V  CAT   CAU  CAL   121.01  3.000
 F9V  HAT   CAT  CAS   119.44  3.000
 F9V  HAT   CAT  CAU   119.27  3.000
 F9V  CAS   CAT  CAU   121.29  3.000
 F9V  HAS   CAS  CAR   120.06  3.000
 F9V  HAS   CAS  CAT   119.77  3.000
 F9V  CAR   CAS  CAT   120.18  3.000
 F9V  HAR   CAR  CAQ   120.37  3.000
 F9V  HAR   CAR  CAS   120.41  3.000
 F9V  CAQ   CAR  CAS   119.22  3.000
 F9V  HAQ   CAQ  CAV   119.68  3.000
 F9V  HAQ   CAQ  CAR   119.96  3.000
 F9V  CAV   CAQ  CAR   120.35  3.000
 F9V  HAV   CAV  CAQ   119.43  3.000
 F9V  HAV   CAV  CAU   119.48  3.000
 F9V  CAQ   CAV  CAU   121.10  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
 F9V  CONST_01  CAR  CAS  CAT  CAU    0.00   0.0  0
 F9V  CONST_02  CAR  CAQ  CAV  CAU    0.00   0.0  0
 F9V  CONST_03  CAQ  CAV  CAU  CAT    0.00   0.0  0
 F9V  CONST_04  CAQ  CAR  CAS  CAT    0.00   0.0  0
 F9V  CONST_05  CAV  CAU  CAT  CAS    0.00   0.0  0
 F9V  CONST_06  CAV  CAQ  CAR  CAS    0.00   0.0  0
 F9V  CONST_07  CAS  CAT  CAU  CAL  180.00   0.0  0
 F9V  CONST_08  CAQ  CAV  CAU  CAL  180.00   0.0  0
 F9V  CONST_09  HAS  CAS  CAT  CAU  180.00   0.0  0
 F9V  CONST_10  HAQ  CAQ  CAV  CAU  180.00   0.0  0
 F9V  CONST_11  HAV  CAV  CAU  CAT  180.00   0.0  0
 F9V  CONST_12  HAR  CAR  CAS  CAT  180.00   0.0  0
 F9V  CONST_13  HAT  CAT  CAS  CAR  180.00   0.0  0
 F9V  Var_01    CAL  CAK  CAJ  OAP  -18.35  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
 F9V  chir_01  CAL  CAK  CAM  CAU  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
 F9V  plan-1  CAL  0.020
 F9V  plan-1  CAU  0.020
 F9V  plan-1  CAT  0.020
 F9V  plan-1  CAS  0.020
 F9V  plan-1  CAR  0.020
 F9V  plan-1  CAQ  0.020
 F9V  plan-1  CAV  0.020
 F9V  plan-1  HAT  0.020
 F9V  plan-1  HAV  0.020
 F9V  plan-1  HAS  0.020
 F9V  plan-1  HAR  0.020
 F9V  plan-1  HAQ  0.020
 F9V  plan-2  CAJ  0.020
 F9V  plan-2  OAP  0.020
 F9V  plan-2  CAK  0.020
 F9V  plan-2  OAM  0.020
 F9V  plan-3  CAL  0.020
 F9V  plan-3  CAM  0.020
 F9V  plan-3  OAO  0.020
 F9V  plan-3  OAN  0.020

